FMO DATABASE

FMODB ID: JL4G9

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	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	351
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5732688.715957
FMO2-HF: Nuclear repulsion	5592406.457452
FMO2-HF: Total energy	-140282.258505
FMO2-MP2: Total energy	-140687.190053

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.
-55.007	-53.677	24.189	-12.661	-12.855	0.041

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 : -0.936 / q_NPA : -0.953

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	-0.031	-0.016	1.719	-27.824	-27.583	14.567	-7.917	-6.890	0.069
4	A	210	LEU	0	0.035	0.020	4.772	-8.361	-8.342	-0.001	-0.019	0.001	0.000
5	A	211	ASP	-1	-0.843	-0.914	7.991	25.307	25.307	0.000	0.000	0.000	0.000
6	A	212	LEU	0	0.111	0.030	7.613	-0.713	-0.713	0.000	0.000	0.000	0.000
7	A	213	ARG	1	0.815	0.920	10.300	-19.099	-19.099	0.000	0.000	0.000	0.000
8	A	214	VAL	0	0.024	0.000	11.864	-1.124	-1.124	0.000	0.000	0.000	0.000
9	A	215	GLN	0	-0.002	0.016	4.928	-2.728	-2.672	-0.001	0.000	-0.054	0.000
10	A	216	GLU	-1	-0.850	-0.922	10.312	23.760	23.760	0.000	0.000	0.000	0.000
11	A	217	LEU	0	-0.054	-0.023	13.051	-1.127	-1.127	0.000	0.000	0.000	0.000
12	A	218	LEU	0	0.032	0.014	11.247	-1.255	-1.255	0.000	0.000	0.000	0.000
13	A	219	LYS	1	0.848	0.902	9.516	-26.914	-26.914	0.000	0.000	0.000	0.000
14	A	220	LEU	0	-0.071	-0.027	13.164	-1.097	-1.097	0.000	0.000	0.000	0.000
15	A	221	ILE	0	-0.042	-0.030	16.831	-0.832	-0.832	0.000	0.000	0.000	0.000
16	A	222	CYS	0	-0.030	-0.007	14.205	-0.505	-0.505	0.000	0.000	0.000	0.000
17	A	223	ASN	0	-0.008	0.008	16.301	-0.119	-0.119	0.000	0.000	0.000	0.000
18	A	224	VAL	0	0.080	0.004	16.952	-0.810	-0.810	0.000	0.000	0.000	0.000
19	A	225	GLN	0	-0.046	-0.005	19.301	-1.141	-1.141	0.000	0.000	0.000	0.000
20	A	226	THR	0	0.012	0.013	20.771	-0.696	-0.696	0.000	0.000	0.000	0.000
21	A	227	MET	0	-0.023	0.011	20.407	-0.405	-0.405	0.000	0.000	0.000	0.000
22	A	228	GLU	-1	-0.866	-0.929	23.594	10.633	10.633	0.000	0.000	0.000	0.000
23	A	229	GLU	-1	-0.886	-0.966	23.592	12.291	12.291	0.000	0.000	0.000	0.000
24	A	230	MET	0	-0.048	-0.003	25.449	-0.601	-0.601	0.000	0.000	0.000	0.000
25	A	231	MET	0	0.003	0.001	27.301	-0.526	-0.526	0.000	0.000	0.000	0.000
26	A	232	ILE	0	0.030	0.029	29.136	-0.412	-0.412	0.000	0.000	0.000	0.000
27	A	233	GLU	-1	-0.885	-0.911	30.516	9.708	9.708	0.000	0.000	0.000	0.000
28	A	234	MET	0	-0.062	-0.042	30.772	-0.294	-0.294	0.000	0.000	0.000	0.000
29	A	235	LYS	1	0.795	0.893	34.527	-8.614	-8.614	0.000	0.000	0.000	0.000
30	A	236	TYR	0	0.021	0.025	31.062	-0.310	-0.310	0.000	0.000	0.000	0.000
31	A	237	ASP	-1	-0.818	-0.921	33.465	8.656	8.656	0.000	0.000	0.000	0.000
32	A	238	THR	0	0.008	-0.009	27.757	-0.087	-0.087	0.000	0.000	0.000	0.000
33	A	239	LYS	1	0.845	0.930	28.759	-10.181	-10.181	0.000	0.000	0.000	0.000
34	A	240	ARG	1	0.890	0.937	32.514	-7.772	-7.772	0.000	0.000	0.000	0.000
35	A	241	ALA	0	-0.008	-0.007	33.000	-0.181	-0.181	0.000	0.000	0.000	0.000
36	A	242	PRO	0	0.025	0.021	27.896	0.238	0.238	0.000	0.000	0.000	0.000
37	A	243	LEU	0	0.087	0.036	25.675	-0.050	-0.050	0.000	0.000	0.000	0.000
38	A	244	GLY	0	-0.024	-0.002	24.175	0.034	0.034	0.000	0.000	0.000	0.000
39	A	245	LYS	1	0.880	0.933	24.946	-9.994	-9.994	0.000	0.000	0.000	0.000
40	A	246	LEU	0	-0.011	0.014	27.831	-0.348	-0.348	0.000	0.000	0.000	0.000
41	A	247	THR	0	0.012	-0.009	27.983	0.187	0.187	0.000	0.000	0.000	0.000
42	A	248	VAL	0	0.036	0.005	28.854	-0.252	-0.252	0.000	0.000	0.000	0.000
43	A	249	ALA	0	-0.009	-0.004	31.313	-0.224	-0.224	0.000	0.000	0.000	0.000
44	A	250	GLN	0	0.048	0.032	32.470	-0.038	-0.038	0.000	0.000	0.000	0.000
45	A	251	ILE	0	0.056	0.037	30.051	-0.254	-0.254	0.000	0.000	0.000	0.000
46	A	252	LYS	1	0.886	0.936	34.676	-7.935	-7.935	0.000	0.000	0.000	0.000
47	A	253	ALA	0	0.005	0.001	37.196	-0.242	-0.242	0.000	0.000	0.000	0.000
48	A	254	GLY	0	0.037	0.016	38.055	-0.213	-0.213	0.000	0.000	0.000	0.000
49	A	255	TYR	0	-0.012	-0.040	35.055	-0.174	-0.174	0.000	0.000	0.000	0.000
50	A	256	GLN	0	-0.006	-0.007	40.222	-0.167	-0.167	0.000	0.000	0.000	0.000
51	A	257	SER	0	-0.041	-0.037	42.658	-0.124	-0.124	0.000	0.000	0.000	0.000
52	A	258	LEU	0	0.012	0.015	40.456	-0.180	-0.180	0.000	0.000	0.000	0.000
53	A	259	LYS	1	0.836	0.926	44.450	-6.467	-6.467	0.000	0.000	0.000	0.000
54	A	260	LYS	1	0.909	0.941	46.511	-6.687	-6.687	0.000	0.000	0.000	0.000
55	A	261	ILE	0	0.022	0.007	45.640	-0.149	-0.149	0.000	0.000	0.000	0.000
56	A	262	GLU	-1	-0.776	-0.855	47.786	6.397	6.397	0.000	0.000	0.000	0.000
57	A	263	ASP	-1	-0.855	-0.919	49.632	6.022	6.022	0.000	0.000	0.000	0.000
58	A	264	CYS	0	-0.048	-0.014	52.283	-0.139	-0.139	0.000	0.000	0.000	0.000
59	A	265	ILE	0	-0.002	-0.003	49.894	-0.106	-0.106	0.000	0.000	0.000	0.000
60	A	266	ARG	1	0.800	0.903	50.423	-6.151	-6.151	0.000	0.000	0.000	0.000
61	A	267	ALA	0	-0.038	-0.014	55.166	-0.098	-0.098	0.000	0.000	0.000	0.000
62	A	268	GLY	0	0.024	0.013	57.527	-0.093	-0.093	0.000	0.000	0.000	0.000
63	A	269	GLN	0	-0.030	-0.012	57.008	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	270	HIS	0	-0.014	-0.016	54.819	0.150	0.150	0.000	0.000	0.000	0.000
65	A	271	GLY	0	0.025	0.014	57.126	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	272	ARG	1	0.876	0.911	56.305	-5.288	-5.288	0.000	0.000	0.000	0.000
67	A	273	ALA	0	0.040	0.030	55.159	0.085	0.085	0.000	0.000	0.000	0.000
68	A	274	LEU	0	0.038	0.020	51.272	0.106	0.106	0.000	0.000	0.000	0.000
69	A	275	VAL	0	0.000	-0.006	51.315	0.140	0.140	0.000	0.000	0.000	0.000
70	A	276	GLU	-1	-0.812	-0.895	50.824	5.743	5.743	0.000	0.000	0.000	0.000
71	A	277	ALA	0	0.002	0.013	49.079	0.136	0.136	0.000	0.000	0.000	0.000
72	A	278	CYS	0	-0.047	-0.013	46.771	0.191	0.191	0.000	0.000	0.000	0.000
73	A	279	ASN	0	0.000	0.003	45.740	0.072	0.072	0.000	0.000	0.000	0.000
74	A	280	GLU	-1	-0.734	-0.811	44.734	6.843	6.843	0.000	0.000	0.000	0.000
75	A	281	PHE	0	0.049	0.007	39.665	0.177	0.177	0.000	0.000	0.000	0.000
76	A	282	TYR	0	-0.040	-0.041	41.257	0.216	0.216	0.000	0.000	0.000	0.000
77	A	283	THR	0	-0.074	-0.033	41.075	0.117	0.117	0.000	0.000	0.000	0.000
78	A	284	ARG	1	0.786	0.879	39.540	-6.939	-6.939	0.000	0.000	0.000	0.000
79	A	285	ILE	0	-0.054	-0.022	35.606	0.253	0.253	0.000	0.000	0.000	0.000
80	A	286	PRO	0	0.011	0.021	36.064	-0.115	-0.115	0.000	0.000	0.000	0.000
81	A	287	HIS	0	-0.001	-0.006	36.529	0.171	0.171	0.000	0.000	0.000	0.000
82	A	288	ASP	-1	-0.880	-0.951	36.589	8.112	8.112	0.000	0.000	0.000	0.000
83	A	289	PHE	0	-0.004	-0.008	38.601	0.068	0.068	0.000	0.000	0.000	0.000
84	A	290	GLY	0	0.033	0.030	40.887	-0.145	-0.145	0.000	0.000	0.000	0.000
85	A	291	LEU	0	-0.011	-0.017	42.247	-0.048	-0.048	0.000	0.000	0.000	0.000
86	A	292	SER	0	-0.047	-0.020	44.931	-0.189	-0.189	0.000	0.000	0.000	0.000
87	A	293	ILE	0	0.007	0.005	46.502	0.064	0.064	0.000	0.000	0.000	0.000
88	A	294	PRO	0	-0.019	-0.005	44.832	0.003	0.003	0.000	0.000	0.000	0.000
89	A	295	PRO	0	0.031	0.026	45.163	-0.158	-0.158	0.000	0.000	0.000	0.000
90	A	296	VAL	0	0.021	0.012	47.330	0.095	0.095	0.000	0.000	0.000	0.000
91	A	297	ILE	0	-0.020	-0.011	43.828	-0.065	-0.065	0.000	0.000	0.000	0.000
92	A	298	ARG	1	1.004	0.988	48.206	-5.891	-5.891	0.000	0.000	0.000	0.000
93	A	299	THR	0	0.015	-0.005	49.139	-0.068	-0.068	0.000	0.000	0.000	0.000
94	A	300	GLU	-1	-0.821	-0.916	48.119	6.389	6.389	0.000	0.000	0.000	0.000
95	A	301	LYS	1	0.848	0.911	43.234	-7.076	-7.076	0.000	0.000	0.000	0.000
96	A	302	GLU	-1	-0.825	-0.912	44.230	7.336	7.336	0.000	0.000	0.000	0.000
97	A	303	LEU	0	0.012	0.007	43.220	0.190	0.190	0.000	0.000	0.000	0.000
98	A	304	SER	0	0.016	-0.006	42.064	0.226	0.226	0.000	0.000	0.000	0.000
99	A	305	ASP	-1	-0.833	-0.894	39.608	7.891	7.891	0.000	0.000	0.000	0.000
100	A	306	LYS	1	0.829	0.919	38.304	-7.258	-7.258	0.000	0.000	0.000	0.000
101	A	307	VAL	0	-0.038	-0.012	37.915	0.157	0.157	0.000	0.000	0.000	0.000
102	A	308	LYS	1	0.902	0.946	35.463	-7.697	-7.697	0.000	0.000	0.000	0.000
103	A	309	LEU	0	-0.016	0.010	33.131	0.293	0.293	0.000	0.000	0.000	0.000
104	A	310	LEU	0	-0.030	-0.025	32.934	0.270	0.270	0.000	0.000	0.000	0.000
105	A	311	GLU	-1	-0.754	-0.861	32.517	8.772	8.772	0.000	0.000	0.000	0.000
106	A	312	ALA	0	-0.012	0.003	29.394	0.344	0.344	0.000	0.000	0.000	0.000
107	A	313	LEU	0	0.012	0.003	28.154	0.397	0.397	0.000	0.000	0.000	0.000
108	A	314	GLY	0	-0.016	-0.009	28.191	0.258	0.258	0.000	0.000	0.000	0.000
109	A	315	ASP	-1	-0.746	-0.860	25.360	11.291	11.291	0.000	0.000	0.000	0.000
110	A	316	ILE	0	-0.021	-0.004	23.942	0.630	0.630	0.000	0.000	0.000	0.000
111	A	317	GLU	-1	-0.838	-0.913	23.417	11.555	11.555	0.000	0.000	0.000	0.000
112	A	318	ILE	0	-0.026	-0.008	22.530	0.362	0.362	0.000	0.000	0.000	0.000
113	A	319	ALA	0	0.024	0.009	19.936	0.504	0.504	0.000	0.000	0.000	0.000
114	A	320	LEU	0	0.030	-0.002	18.900	0.731	0.731	0.000	0.000	0.000	0.000
115	A	321	LYS	1	0.692	0.841	19.051	-10.942	-10.942	0.000	0.000	0.000	0.000
116	A	322	LEU	0	0.042	0.025	15.697	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	323	VAL	0	-0.066	-0.014	13.583	1.018	1.018	0.000	0.000	0.000	0.000
118	A	324	LYS	1	0.874	0.925	15.461	-13.327	-13.327	0.000	0.000	0.000	0.000
119	A	325	SER	0	0.004	-0.015	12.469	-0.911	-0.911	0.000	0.000	0.000	0.000
120	A	326	GLU	-1	-0.897	-0.932	11.952	19.116	19.116	0.000	0.000	0.000	0.000
121	A	327	ARG	1	0.864	0.947	6.895	-22.651	-22.651	0.000	0.000	0.000	0.000
122	A	328	GLN	0	0.014	-0.008	8.015	-0.162	-0.162	0.000	0.000	0.000	0.000
123	A	329	GLY	0	0.028	-0.002	5.888	1.743	1.743	0.000	0.000	0.000	0.000
124	A	330	LEU	0	-0.014	0.002	2.450	0.433	1.596	0.729	-0.569	-1.323	0.000
125	A	331	GLU	-1	-0.855	-0.893	2.084	24.369	23.885	4.707	-2.289	-1.933	-0.034
126	A	332	HIS	0	0.055	0.031	2.130	-6.296	-6.155	4.182	-1.824	-2.499	0.006
127	A	333	PRO	0	-0.042	-0.036	3.980	-3.897	-3.703	0.006	-0.043	-0.157	0.000
128	A	334	LEU	0	-0.016	0.000	6.759	-3.062	-3.062	0.000	0.000	0.000	0.000
129	A	335	ASP	-1	-0.776	-0.910	6.363	39.546	39.546	0.000	0.000	0.000	0.000
130	A	336	GLN	0	-0.005	-0.001	7.965	-3.097	-3.097	0.000	0.000	0.000	0.000
131	A	337	HIS	0	0.003	-0.017	9.879	-2.468	-2.468	0.000	0.000	0.000	0.000
132	A	338	TYR	0	0.030	0.007	11.567	-1.979	-1.979	0.000	0.000	0.000	0.000
133	A	339	ARG	1	0.875	0.942	10.273	-22.164	-22.164	0.000	0.000	0.000	0.000
134	A	340	ASN	0	-0.027	-0.024	14.296	-0.397	-0.397	0.000	0.000	0.000	0.000
135	A	341	LEU	0	-0.005	0.006	16.257	-1.054	-1.054	0.000	0.000	0.000	0.000
136	A	342	HIS	0	-0.083	-0.047	17.995	-0.503	-0.503	0.000	0.000	0.000	0.000
137	A	343	CYS	0	-0.044	-0.024	18.877	-0.969	-0.969	0.000	0.000	0.000	0.000
138	A	344	ALA	0	-0.008	0.015	18.233	0.966	0.966	0.000	0.000	0.000	0.000
139	A	345	LEU	0	0.006	-0.008	16.507	-0.747	-0.747	0.000	0.000	0.000	0.000
140	A	346	ARG	1	0.902	0.952	16.474	-12.706	-12.706	0.000	0.000	0.000	0.000
141	A	347	PRO	0	-0.006	-0.005	15.083	-1.012	-1.012	0.000	0.000	0.000	0.000
142	A	348	LEU	0	-0.030	0.001	18.183	-0.349	-0.349	0.000	0.000	0.000	0.000
143	A	349	ASP	-1	-0.759	-0.889	21.360	13.806	13.806	0.000	0.000	0.000	0.000
144	A	350	HIS	1	0.772	0.872	21.362	-14.769	-14.769	0.000	0.000	0.000	0.000
145	A	351	GLU	-1	-0.796	-0.882	24.756	10.443	10.443	0.000	0.000	0.000	0.000
146	A	352	SER	0	-0.071	-0.034	26.099	-0.515	-0.515	0.000	0.000	0.000	0.000
147	A	353	ASN	0	0.016	-0.012	27.985	-0.169	-0.169	0.000	0.000	0.000	0.000
148	A	354	GLU	-1	-0.804	-0.910	27.892	10.544	10.544	0.000	0.000	0.000	0.000
149	A	355	PHE	0	-0.003	0.009	24.602	-0.121	-0.121	0.000	0.000	0.000	0.000
150	A	356	LYS	1	0.814	0.891	28.290	-10.648	-10.648	0.000	0.000	0.000	0.000
151	A	357	VAL	0	0.042	0.031	31.618	-0.238	-0.238	0.000	0.000	0.000	0.000
152	A	358	ILE	0	-0.009	-0.005	27.722	-0.184	-0.184	0.000	0.000	0.000	0.000
153	A	359	SER	0	-0.010	-0.008	30.088	-0.145	-0.145	0.000	0.000	0.000	0.000
154	A	360	GLN	0	0.022	0.016	31.588	-0.081	-0.081	0.000	0.000	0.000	0.000
155	A	361	TYR	0	-0.019	-0.005	34.106	-0.295	-0.295	0.000	0.000	0.000	0.000
156	A	362	LEU	0	-0.020	-0.008	29.891	-0.161	-0.161	0.000	0.000	0.000	0.000
157	A	363	GLN	0	-0.058	-0.020	32.319	-0.339	-0.339	0.000	0.000	0.000	0.000
158	A	364	SER	0	-0.042	-0.053	36.075	-0.243	-0.243	0.000	0.000	0.000	0.000
159	A	365	THR	0	0.007	-0.012	37.242	-0.194	-0.194	0.000	0.000	0.000	0.000
160	A	366	HIS	0	-0.031	-0.010	35.927	0.204	0.204	0.000	0.000	0.000	0.000
161	A	367	ALA	0	-0.010	-0.022	38.538	-0.212	-0.212	0.000	0.000	0.000	0.000
162	A	368	PRO	0	0.039	0.000	41.503	0.064	0.064	0.000	0.000	0.000	0.000
163	A	369	THR	0	-0.075	-0.043	43.768	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	370	HIS	0	0.041	0.059	38.935	0.053	0.053	0.000	0.000	0.000	0.000
165	A	371	LYS	1	1.029	1.012	39.669	-7.024	-7.024	0.000	0.000	0.000	0.000
166	A	372	ASP	-1	-0.951	-0.955	38.306	8.287	8.287	0.000	0.000	0.000	0.000
167	A	373	TYR	0	-0.046	-0.062	34.233	0.302	0.302	0.000	0.000	0.000	0.000
168	A	374	THR	0	-0.009	0.012	34.019	-0.234	-0.234	0.000	0.000	0.000	0.000
169	A	375	MET	0	0.032	0.027	31.101	0.374	0.374	0.000	0.000	0.000	0.000
170	A	376	THR	0	0.033	0.022	28.551	-0.032	-0.032	0.000	0.000	0.000	0.000
171	A	377	LEU	0	-0.006	-0.007	25.833	0.336	0.336	0.000	0.000	0.000	0.000
172	A	378	LEU	0	-0.015	0.008	21.696	0.224	0.224	0.000	0.000	0.000	0.000
173	A	379	ASP	-1	-0.791	-0.891	18.459	16.991	16.991	0.000	0.000	0.000	0.000
174	A	380	VAL	0	-0.018	0.002	21.781	-0.510	-0.510	0.000	0.000	0.000	0.000
175	A	381	PHE	0	0.009	0.007	15.788	0.546	0.546	0.000	0.000	0.000	0.000
176	A	382	GLU	-1	-0.813	-0.893	20.937	11.815	11.815	0.000	0.000	0.000	0.000
177	A	383	VAL	0	-0.036	-0.036	21.307	0.738	0.738	0.000	0.000	0.000	0.000
178	A	384	GLU	-1	-0.793	-0.884	22.467	11.331	11.331	0.000	0.000	0.000	0.000
179	A	385	LYS	1	0.890	0.962	22.534	-12.401	-12.401	0.000	0.000	0.000	0.000
180	A	386	GLU	-1	-0.892	-0.944	23.510	12.527	12.527	0.000	0.000	0.000	0.000
181	A	387	GLY	0	0.036	0.019	25.422	-0.194	-0.194	0.000	0.000	0.000	0.000
182	A	388	GLU	-1	-0.822	-0.917	28.674	10.624	10.624	0.000	0.000	0.000	0.000
183	A	389	LYS	1	0.816	0.894	27.347	-11.646	-11.646	0.000	0.000	0.000	0.000
184	A	390	GLU	-1	-0.894	-0.953	30.202	10.238	10.238	0.000	0.000	0.000	0.000
185	A	391	ALA	0	-0.024	-0.015	33.266	-0.337	-0.337	0.000	0.000	0.000	0.000
186	A	392	PHE	0	-0.102	-0.043	33.954	-0.303	-0.303	0.000	0.000	0.000	0.000
187	A	393	ARG	1	0.854	0.925	35.748	-7.630	-7.630	0.000	0.000	0.000	0.000
188	A	394	GLU	-1	-0.832	-0.923	36.116	8.609	8.609	0.000	0.000	0.000	0.000
189	A	395	ASP	-1	-0.875	-0.928	40.143	7.174	7.174	0.000	0.000	0.000	0.000
190	A	396	LEU	0	-0.034	-0.009	42.738	-0.200	-0.200	0.000	0.000	0.000	0.000
191	A	397	PRO	0	0.004	-0.005	43.189	0.113	0.113	0.000	0.000	0.000	0.000
192	A	398	ASN	0	-0.062	-0.030	43.891	0.096	0.096	0.000	0.000	0.000	0.000
193	A	399	ARG	1	0.899	0.956	37.175	-8.101	-8.101	0.000	0.000	0.000	0.000
194	A	400	MET	0	-0.023	-0.001	39.032	-0.035	-0.035	0.000	0.000	0.000	0.000
195	A	401	LEU	0	0.048	0.045	31.737	0.207	0.207	0.000	0.000	0.000	0.000
196	A	402	LEU	0	-0.046	-0.015	34.974	-0.161	-0.161	0.000	0.000	0.000	0.000
197	A	403	TRP	0	0.044	0.020	30.429	0.530	0.530	0.000	0.000	0.000	0.000
198	A	404	HIS	0	-0.015	-0.022	29.946	-0.085	-0.085	0.000	0.000	0.000	0.000
199	A	405	GLY	0	0.025	0.013	29.906	0.399	0.399	0.000	0.000	0.000	0.000
200	A	406	SER	0	0.022	0.005	27.705	-0.229	-0.229	0.000	0.000	0.000	0.000
201	A	407	ARG	1	0.883	0.932	27.523	-9.603	-9.603	0.000	0.000	0.000	0.000
202	A	408	LEU	0	0.056	0.015	21.603	0.169	0.169	0.000	0.000	0.000	0.000
203	A	409	SER	0	0.020	-0.013	22.398	0.228	0.228	0.000	0.000	0.000	0.000
204	A	410	ASN	0	-0.047	-0.032	23.473	-0.035	-0.035	0.000	0.000	0.000	0.000
205	A	411	TRP	0	0.001	-0.005	21.823	0.041	0.041	0.000	0.000	0.000	0.000
206	A	412	VAL	0	0.031	0.035	18.008	0.113	0.113	0.000	0.000	0.000	0.000
207	A	413	GLY	0	0.041	0.022	20.679	0.006	0.006	0.000	0.000	0.000	0.000
208	A	414	ILE	0	-0.045	-0.024	23.774	-0.263	-0.263	0.000	0.000	0.000	0.000
209	A	415	LEU	0	-0.005	0.014	20.271	-0.233	-0.233	0.000	0.000	0.000	0.000
210	A	416	SER	0	-0.026	-0.006	20.528	-0.218	-0.218	0.000	0.000	0.000	0.000
211	A	417	HIS	0	-0.070	-0.058	22.281	-0.558	-0.558	0.000	0.000	0.000	0.000
212	A	418	GLY	0	0.081	0.045	25.603	-0.412	-0.412	0.000	0.000	0.000	0.000
213	A	419	LEU	0	-0.026	-0.014	27.491	-0.106	-0.106	0.000	0.000	0.000	0.000
214	A	420	ARG	1	0.794	0.885	27.345	-10.909	-10.909	0.000	0.000	0.000	0.000
215	A	421	VAL	0	0.001	0.005	32.892	-0.037	-0.037	0.000	0.000	0.000	0.000
216	A	422	ALA	0	0.008	0.019	35.521	0.124	0.124	0.000	0.000	0.000	0.000
217	A	423	PRO	0	0.051	0.025	35.594	-0.142	-0.142	0.000	0.000	0.000	0.000
218	A	424	PRO	0	0.015	0.010	38.223	-0.171	-0.171	0.000	0.000	0.000	0.000
219	A	425	GLU	-1	-0.855	-0.938	39.246	7.581	7.581	0.000	0.000	0.000	0.000
220	A	426	ALA	0	-0.008	0.011	39.620	-0.130	-0.130	0.000	0.000	0.000	0.000
221	A	427	PRO	0	0.025	0.024	41.671	-0.131	-0.131	0.000	0.000	0.000	0.000
222	A	428	ILE	0	0.015	-0.005	44.076	0.100	0.100	0.000	0.000	0.000	0.000
223	A	429	THR	0	-0.061	-0.076	45.781	0.062	0.062	0.000	0.000	0.000	0.000
224	A	430	GLY	0	0.003	0.021	43.439	-0.027	-0.027	0.000	0.000	0.000	0.000
225	A	431	TYR	0	-0.087	-0.068	38.039	0.099	0.099	0.000	0.000	0.000	0.000
226	A	432	MET	0	0.038	0.019	43.403	-0.109	-0.109	0.000	0.000	0.000	0.000
227	A	433	PHE	0	0.030	0.001	44.160	-0.175	-0.175	0.000	0.000	0.000	0.000
228	A	434	GLY	0	0.062	0.045	44.790	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	435	LYS	1	0.749	0.854	40.623	-7.162	-7.162	0.000	0.000	0.000	0.000
230	A	436	GLY	0	0.033	0.009	39.909	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	437	ILE	0	-0.038	-0.008	34.149	0.140	0.140	0.000	0.000	0.000	0.000
232	A	438	TYR	0	-0.001	-0.015	36.574	-0.226	-0.226	0.000	0.000	0.000	0.000
233	A	439	PHE	0	0.022	0.016	32.813	0.296	0.296	0.000	0.000	0.000	0.000
234	A	440	ALA	0	-0.006	-0.009	36.748	-0.290	-0.290	0.000	0.000	0.000	0.000
235	A	441	ASP	-1	-0.764	-0.886	37.410	7.790	7.790	0.000	0.000	0.000	0.000
236	A	442	MET	0	-0.040	-0.001	38.947	-0.061	-0.061	0.000	0.000	0.000	0.000
237	A	443	SER	0	0.006	-0.006	33.846	0.040	0.040	0.000	0.000	0.000	0.000
238	A	444	SER	0	0.050	0.004	34.388	0.206	0.206	0.000	0.000	0.000	0.000
239	A	445	LYS	1	0.778	0.890	36.349	-7.779	-7.779	0.000	0.000	0.000	0.000
240	A	446	SER	0	0.014	-0.013	33.157	-0.081	-0.081	0.000	0.000	0.000	0.000
241	A	447	ALA	0	0.053	0.030	31.638	0.216	0.216	0.000	0.000	0.000	0.000
242	A	448	ASN	0	0.020	0.022	32.278	0.273	0.273	0.000	0.000	0.000	0.000
243	A	449	TYR	0	-0.047	-0.019	32.692	-0.089	-0.089	0.000	0.000	0.000	0.000
244	A	450	CYS	0	-0.060	-0.018	28.162	0.189	0.189	0.000	0.000	0.000	0.000
245	A	451	PHE	0	-0.039	-0.024	29.070	0.222	0.222	0.000	0.000	0.000	0.000
246	A	452	ALA	0	0.052	0.047	28.421	0.202	0.202	0.000	0.000	0.000	0.000
247	A	453	SER	0	0.036	0.000	29.103	-0.300	-0.300	0.000	0.000	0.000	0.000
248	A	454	ARG	1	0.957	0.960	29.540	-8.637	-8.637	0.000	0.000	0.000	0.000
249	A	455	LEU	0	0.019	0.022	27.501	0.174	0.174	0.000	0.000	0.000	0.000
250	A	456	LYS	1	0.835	0.928	25.311	-10.441	-10.441	0.000	0.000	0.000	0.000
251	A	457	ASN	0	0.014	-0.006	25.695	0.445	0.445	0.000	0.000	0.000	0.000
252	A	458	THR	0	-0.022	0.000	21.315	0.116	0.116	0.000	0.000	0.000	0.000
253	A	459	GLY	0	0.017	0.005	24.356	0.018	0.018	0.000	0.000	0.000	0.000
254	A	460	LEU	0	-0.049	-0.019	20.360	0.330	0.330	0.000	0.000	0.000	0.000
255	A	461	LEU	0	0.018	0.003	24.882	-0.397	-0.397	0.000	0.000	0.000	0.000
256	A	462	LEU	0	-0.026	-0.004	26.265	0.329	0.329	0.000	0.000	0.000	0.000
257	A	463	LEU	0	-0.008	-0.001	28.005	-0.422	-0.422	0.000	0.000	0.000	0.000
258	A	464	SER	0	0.008	0.001	29.352	0.387	0.387	0.000	0.000	0.000	0.000
259	A	465	GLU	-1	-0.819	-0.895	31.473	9.408	9.408	0.000	0.000	0.000	0.000
260	A	466	VAL	0	-0.008	-0.017	34.386	0.061	0.061	0.000	0.000	0.000	0.000
261	A	467	ALA	0	0.020	0.013	37.158	-0.194	-0.194	0.000	0.000	0.000	0.000
262	A	468	LEU	0	-0.012	-0.015	40.129	-0.104	-0.104	0.000	0.000	0.000	0.000
263	A	469	GLY	0	0.055	0.045	42.835	-0.138	-0.138	0.000	0.000	0.000	0.000
264	A	470	GLN	0	-0.050	-0.029	45.800	-0.083	-0.083	0.000	0.000	0.000	0.000
265	A	471	CYS	0	0.040	0.027	45.895	0.063	0.063	0.000	0.000	0.000	0.000
266	A	472	ASN	0	-0.008	-0.012	48.611	-0.256	-0.256	0.000	0.000	0.000	0.000
267	A	473	GLU	-1	-0.808	-0.917	49.888	6.383	6.383	0.000	0.000	0.000	0.000
268	A	474	LEU	0	-0.025	-0.015	49.998	-0.134	-0.134	0.000	0.000	0.000	0.000
269	A	475	LEU	0	0.017	0.020	50.986	0.104	0.104	0.000	0.000	0.000	0.000
270	A	476	GLU	-1	-0.871	-0.934	51.563	5.813	5.813	0.000	0.000	0.000	0.000
271	A	477	ALA	0	-0.052	-0.030	48.630	0.036	0.036	0.000	0.000	0.000	0.000
272	A	478	ASN	0	0.046	0.006	48.801	-0.108	-0.108	0.000	0.000	0.000	0.000
273	A	479	PRO	0	0.024	0.025	47.129	0.059	0.059	0.000	0.000	0.000	0.000
274	A	480	LYS	1	0.917	0.954	47.458	-5.983	-5.983	0.000	0.000	0.000	0.000
275	A	481	ALA	0	0.023	0.017	47.799	-0.086	-0.086	0.000	0.000	0.000	0.000
276	A	482	GLN	0	-0.031	0.009	43.400	-0.098	-0.098	0.000	0.000	0.000	0.000
277	A	483	GLY	0	0.012	0.002	47.790	-0.038	-0.038	0.000	0.000	0.000	0.000
278	A	484	LEU	0	-0.083	-0.050	51.037	-0.122	-0.122	0.000	0.000	0.000	0.000
279	A	485	LEU	0	-0.028	0.010	46.323	-0.070	-0.070	0.000	0.000	0.000	0.000
280	A	486	ARG	1	0.928	0.953	51.008	-5.729	-5.729	0.000	0.000	0.000	0.000
281	A	487	GLY	0	0.031	0.021	51.584	-0.101	-0.101	0.000	0.000	0.000	0.000
282	A	488	LYS	1	0.810	0.909	49.796	-5.993	-5.993	0.000	0.000	0.000	0.000
283	A	489	HIS	0	0.068	0.025	44.933	0.044	0.044	0.000	0.000	0.000	0.000
284	A	490	SER	0	0.054	0.031	43.496	0.169	0.169	0.000	0.000	0.000	0.000
285	A	491	THR	0	-0.025	0.004	44.766	-0.174	-0.174	0.000	0.000	0.000	0.000
286	A	492	LYS	1	0.856	0.925	44.873	-6.476	-6.476	0.000	0.000	0.000	0.000
287	A	493	GLY	0	-0.011	0.000	45.824	-0.176	-0.176	0.000	0.000	0.000	0.000
288	A	494	MET	0	-0.039	-0.026	47.030	0.178	0.178	0.000	0.000	0.000	0.000
289	A	495	GLY	0	0.039	0.025	47.595	-0.060	-0.060	0.000	0.000	0.000	0.000
290	A	496	LYS	1	0.921	0.974	48.585	-6.356	-6.356	0.000	0.000	0.000	0.000
291	A	497	MET	0	-0.077	-0.038	47.440	-0.069	-0.069	0.000	0.000	0.000	0.000
292	A	498	ALA	0	-0.008	-0.011	45.174	0.167	0.167	0.000	0.000	0.000	0.000
293	A	499	PRO	0	0.030	0.034	42.043	-0.153	-0.153	0.000	0.000	0.000	0.000
294	A	500	SER	0	0.028	0.023	45.081	-0.186	-0.186	0.000	0.000	0.000	0.000
295	A	501	PRO	0	0.035	-0.004	46.574	0.103	0.103	0.000	0.000	0.000	0.000
296	A	502	ALA	0	-0.038	-0.013	47.231	0.074	0.074	0.000	0.000	0.000	0.000
297	A	503	HIS	0	-0.023	0.008	44.517	0.079	0.079	0.000	0.000	0.000	0.000
298	A	504	PHE	0	-0.026	0.002	42.790	0.188	0.188	0.000	0.000	0.000	0.000
299	A	505	ILE	0	0.040	0.034	38.457	-0.091	-0.091	0.000	0.000	0.000	0.000
300	A	506	THR	0	-0.026	-0.013	39.095	0.006	0.006	0.000	0.000	0.000	0.000
301	A	507	LEU	0	0.000	-0.009	31.758	0.065	0.065	0.000	0.000	0.000	0.000
302	A	508	ASN	0	-0.041	-0.029	31.279	-0.096	-0.096	0.000	0.000	0.000	0.000
303	A	509	GLY	0	0.046	0.028	34.789	0.064	0.064	0.000	0.000	0.000	0.000
304	A	510	SER	0	-0.007	-0.011	35.369	-0.287	-0.287	0.000	0.000	0.000	0.000
305	A	511	THR	0	-0.021	-0.013	37.759	0.064	0.064	0.000	0.000	0.000	0.000
306	A	512	VAL	0	-0.003	-0.013	35.878	0.154	0.154	0.000	0.000	0.000	0.000
307	A	513	PRO	0	-0.019	-0.001	38.296	-0.169	-0.169	0.000	0.000	0.000	0.000
308	A	514	LEU	0	0.006	-0.025	37.297	0.016	0.016	0.000	0.000	0.000	0.000
309	A	515	GLY	0	0.045	0.001	40.060	-0.028	-0.028	0.000	0.000	0.000	0.000
310	A	516	PRO	0	-0.025	-0.015	43.289	0.023	0.023	0.000	0.000	0.000	0.000
311	A	517	ALA	0	-0.034	-0.012	43.982	-0.134	-0.134	0.000	0.000	0.000	0.000
312	A	518	SER	0	-0.009	-0.004	45.602	-0.105	-0.105	0.000	0.000	0.000	0.000
313	A	519	ASP	-1	-0.927	-0.970	49.364	6.107	6.107	0.000	0.000	0.000	0.000
314	A	520	THR	0	-0.041	-0.042	49.459	-0.072	-0.072	0.000	0.000	0.000	0.000
315	A	521	GLY	0	0.011	0.013	52.355	-0.077	-0.077	0.000	0.000	0.000	0.000
316	A	522	ILE	0	-0.074	-0.032	52.131	-0.112	-0.112	0.000	0.000	0.000	0.000
317	A	523	LEU	0	-0.021	-0.042	54.957	0.057	0.057	0.000	0.000	0.000	0.000
318	A	524	ASN	0	-0.052	-0.043	55.359	-0.173	-0.173	0.000	0.000	0.000	0.000
319	A	525	PRO	0	-0.044	-0.018	57.617	-0.019	-0.019	0.000	0.000	0.000	0.000
320	A	526	GLU	-1	-0.936	-0.961	60.169	4.977	4.977	0.000	0.000	0.000	0.000
321	A	527	GLY	0	0.042	0.035	57.673	0.031	0.031	0.000	0.000	0.000	0.000
322	A	528	TYR	0	-0.056	-0.028	48.807	0.066	0.066	0.000	0.000	0.000	0.000
323	A	529	THR	0	0.034	0.031	52.508	-0.030	-0.030	0.000	0.000	0.000	0.000
324	A	530	LEU	0	-0.005	0.006	47.450	0.091	0.091	0.000	0.000	0.000	0.000
325	A	531	ASN	0	0.040	0.017	46.123	-0.180	-0.180	0.000	0.000	0.000	0.000
326	A	532	TYR	0	0.020	-0.014	43.275	0.004	0.004	0.000	0.000	0.000	0.000
327	A	533	ASN	0	-0.007	-0.008	43.834	-0.188	-0.188	0.000	0.000	0.000	0.000
328	A	534	GLU	-1	-0.879	-0.911	40.894	7.898	7.898	0.000	0.000	0.000	0.000
329	A	535	PHE	0	0.012	0.009	40.164	-0.195	-0.195	0.000	0.000	0.000	0.000
330	A	536	ILE	0	-0.024	-0.004	40.228	0.189	0.189	0.000	0.000	0.000	0.000
331	A	537	VAL	0	0.064	0.044	37.972	-0.219	-0.219	0.000	0.000	0.000	0.000
332	A	538	TYR	0	-0.003	-0.039	39.821	0.140	0.140	0.000	0.000	0.000	0.000
333	A	539	SER	0	-0.015	-0.001	38.893	-0.067	-0.067	0.000	0.000	0.000	0.000
334	A	540	PRO	0	0.075	0.022	33.384	0.009	0.009	0.000	0.000	0.000	0.000
335	A	541	ASN	0	-0.031	-0.011	34.817	0.074	0.074	0.000	0.000	0.000	0.000
336	A	542	GLN	0	-0.011	-0.002	36.422	-0.106	-0.106	0.000	0.000	0.000	0.000
337	A	543	VAL	0	-0.041	-0.031	31.974	-0.063	-0.063	0.000	0.000	0.000	0.000
338	A	544	ARG	1	0.898	0.953	28.433	-10.417	-10.417	0.000	0.000	0.000	0.000
339	A	545	MET	0	-0.080	-0.040	25.318	-0.024	-0.024	0.000	0.000	0.000	0.000
340	A	546	ARG	1	0.833	0.917	25.974	-11.340	-11.340	0.000	0.000	0.000	0.000
341	A	547	TYR	0	0.022	0.017	25.125	0.398	0.398	0.000	0.000	0.000	0.000
342	A	548	LEU	0	0.031	0.001	21.233	-0.361	-0.361	0.000	0.000	0.000	0.000
343	A	549	LEU	0	-0.031	-0.005	23.167	0.534	0.534	0.000	0.000	0.000	0.000
344	A	550	LYS	1	0.947	0.985	16.980	-17.715	-17.715	0.000	0.000	0.000	0.000
345	A	551	ILE	0	0.017	-0.015	23.116	-0.149	-0.149	0.000	0.000	0.000	0.000
346	A	552	GLN	0	-0.025	-0.005	25.286	0.049	0.049	0.000	0.000	0.000	0.000
347	A	553	PHE	0	0.010	0.002	26.803	-0.326	-0.326	0.000	0.000	0.000	0.000
348	A	554	ASN	0	-0.029	-0.022	29.848	0.029	0.029	0.000	0.000	0.000	0.000
349	A	555	PHE	0	0.007	-0.001	30.740	-0.295	-0.295	0.000	0.000	0.000	0.000
350	A	556	LEU	0	0.044	0.025	35.259	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	557	GLN	0	-0.029	-0.007	38.137	-0.220	-0.220	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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