FMO DATABASE

FMODB ID: 39KRL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5740337.656575
FMO2-HF: Nuclear repulsion	5600054.263811
FMO2-HF: Total energy	-140283.392764
FMO2-MP2: Total energy	-140688.229391

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.
-56.944	-57.089	25.775	-12.775	-12.854	0.032

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 : -0.889 / q_NPA : -0.933

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	-0.025	-0.018	1.759	-23.253	-23.481	13.296	-6.602	-6.465	0.063
4	A	210	LEU	0	-0.001	0.020	4.885	-8.856	-8.851	-0.001	-0.012	0.007	0.000
5	A	211	ASP	-1	-0.812	-0.926	7.766	26.183	26.183	0.000	0.000	0.000	0.000
6	A	212	LEU	0	0.070	0.025	7.285	-0.981	-0.981	0.000	0.000	0.000	0.000
7	A	213	ARG	1	0.809	0.902	10.275	-19.173	-19.173	0.000	0.000	0.000	0.000
8	A	214	VAL	0	0.020	0.002	11.716	-1.196	-1.196	0.000	0.000	0.000	0.000
9	A	215	GLN	0	-0.044	-0.013	4.569	-2.402	-2.332	-0.001	-0.004	-0.065	0.000
10	A	216	GLU	-1	-0.776	-0.885	10.223	24.860	24.860	0.000	0.000	0.000	0.000
11	A	217	LEU	0	-0.089	-0.023	13.086	-2.004	-2.004	0.000	0.000	0.000	0.000
12	A	218	LEU	0	0.009	0.000	11.102	-1.240	-1.240	0.000	0.000	0.000	0.000
13	A	219	LYS	1	0.842	0.888	10.094	-27.491	-27.491	0.000	0.000	0.000	0.000
14	A	220	LEU	0	-0.052	-0.009	13.754	-1.072	-1.072	0.000	0.000	0.000	0.000
15	A	221	ILE	0	-0.025	-0.019	17.069	-0.939	-0.939	0.000	0.000	0.000	0.000
16	A	222	CYS	0	-0.046	-0.018	14.330	-0.652	-0.652	0.000	0.000	0.000	0.000
17	A	223	ASN	0	0.014	0.016	16.415	0.262	0.262	0.000	0.000	0.000	0.000
18	A	224	VAL	0	0.055	-0.005	16.966	-0.945	-0.945	0.000	0.000	0.000	0.000
19	A	225	GLN	0	-0.037	0.003	19.472	-1.161	-1.161	0.000	0.000	0.000	0.000
20	A	226	THR	0	-0.015	-0.027	21.303	-0.733	-0.733	0.000	0.000	0.000	0.000
21	A	227	MET	0	-0.030	-0.008	20.464	-0.369	-0.369	0.000	0.000	0.000	0.000
22	A	228	GLU	-1	-0.829	-0.894	23.725	10.707	10.707	0.000	0.000	0.000	0.000
23	A	229	GLU	-1	-0.864	-0.930	23.731	12.521	12.521	0.000	0.000	0.000	0.000
24	A	230	MET	0	-0.031	0.003	25.439	-0.632	-0.632	0.000	0.000	0.000	0.000
25	A	231	MET	0	-0.011	-0.006	27.618	-0.502	-0.502	0.000	0.000	0.000	0.000
26	A	232	ILE	0	0.009	0.009	29.744	-0.398	-0.398	0.000	0.000	0.000	0.000
27	A	233	GLU	-1	-0.845	-0.889	30.845	9.877	9.877	0.000	0.000	0.000	0.000
28	A	234	MET	0	-0.072	-0.035	30.925	-0.363	-0.363	0.000	0.000	0.000	0.000
29	A	235	LYS	1	0.784	0.889	34.742	-8.720	-8.720	0.000	0.000	0.000	0.000
30	A	236	TYR	0	0.034	0.002	31.126	-0.311	-0.311	0.000	0.000	0.000	0.000
31	A	237	ASP	-1	-0.801	-0.898	33.962	8.778	8.778	0.000	0.000	0.000	0.000
32	A	238	THR	0	-0.021	-0.015	27.902	-0.100	-0.100	0.000	0.000	0.000	0.000
33	A	239	LYS	1	0.827	0.895	28.722	-10.334	-10.334	0.000	0.000	0.000	0.000
34	A	240	ARG	1	0.846	0.912	32.813	-7.937	-7.937	0.000	0.000	0.000	0.000
35	A	241	ALA	0	-0.010	-0.006	33.298	-0.140	-0.140	0.000	0.000	0.000	0.000
36	A	242	PRO	0	0.029	0.028	28.199	0.235	0.235	0.000	0.000	0.000	0.000
37	A	243	LEU	0	0.068	0.032	25.987	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	244	GLY	0	-0.018	-0.005	24.274	0.151	0.151	0.000	0.000	0.000	0.000
39	A	245	LYS	1	0.862	0.919	25.123	-10.192	-10.192	0.000	0.000	0.000	0.000
40	A	246	LEU	0	0.012	0.034	27.917	-0.394	-0.394	0.000	0.000	0.000	0.000
41	A	247	THR	0	0.001	-0.021	28.013	0.179	0.179	0.000	0.000	0.000	0.000
42	A	248	VAL	0	0.047	0.010	29.088	-0.252	-0.252	0.000	0.000	0.000	0.000
43	A	249	ALA	0	-0.004	0.003	31.569	-0.248	-0.248	0.000	0.000	0.000	0.000
44	A	250	GLN	0	0.044	0.034	32.508	-0.063	-0.063	0.000	0.000	0.000	0.000
45	A	251	ILE	0	0.065	0.042	30.303	-0.246	-0.246	0.000	0.000	0.000	0.000
46	A	252	LYS	1	0.891	0.941	34.903	-8.038	-8.038	0.000	0.000	0.000	0.000
47	A	253	ALA	0	0.014	0.000	37.348	-0.233	-0.233	0.000	0.000	0.000	0.000
48	A	254	GLY	0	0.026	0.020	38.358	-0.222	-0.222	0.000	0.000	0.000	0.000
49	A	255	TYR	0	-0.010	-0.052	35.394	-0.169	-0.169	0.000	0.000	0.000	0.000
50	A	256	GLN	0	-0.008	-0.015	40.578	-0.173	-0.173	0.000	0.000	0.000	0.000
51	A	257	SER	0	-0.036	-0.035	42.906	-0.128	-0.128	0.000	0.000	0.000	0.000
52	A	258	LEU	0	0.008	0.007	40.520	-0.186	-0.186	0.000	0.000	0.000	0.000
53	A	259	LYS	1	0.829	0.921	44.619	-6.541	-6.541	0.000	0.000	0.000	0.000
54	A	260	LYS	1	0.894	0.931	46.701	-6.754	-6.754	0.000	0.000	0.000	0.000
55	A	261	ILE	0	0.020	0.013	45.807	-0.144	-0.144	0.000	0.000	0.000	0.000
56	A	262	GLU	-1	-0.739	-0.834	47.855	6.490	6.490	0.000	0.000	0.000	0.000
57	A	263	ASP	-1	-0.815	-0.898	49.847	6.075	6.075	0.000	0.000	0.000	0.000
58	A	264	CYS	0	-0.032	-0.011	52.499	-0.148	-0.148	0.000	0.000	0.000	0.000
59	A	265	ILE	0	-0.030	-0.010	50.241	-0.116	-0.116	0.000	0.000	0.000	0.000
60	A	266	ARG	1	0.771	0.877	50.391	-6.243	-6.243	0.000	0.000	0.000	0.000
61	A	267	ALA	0	-0.019	-0.001	55.536	-0.096	-0.096	0.000	0.000	0.000	0.000
62	A	268	GLY	0	0.030	0.016	57.710	-0.104	-0.104	0.000	0.000	0.000	0.000
63	A	269	GLN	0	-0.025	-0.006	57.199	0.012	0.012	0.000	0.000	0.000	0.000
64	A	270	HIS	0	-0.023	-0.016	54.734	0.140	0.140	0.000	0.000	0.000	0.000
65	A	271	GLY	0	0.013	-0.005	57.336	-0.050	-0.050	0.000	0.000	0.000	0.000
66	A	272	ARG	1	0.850	0.901	56.261	-5.336	-5.336	0.000	0.000	0.000	0.000
67	A	273	ALA	0	0.068	0.040	55.297	0.083	0.083	0.000	0.000	0.000	0.000
68	A	274	LEU	0	0.041	0.027	51.350	0.122	0.122	0.000	0.000	0.000	0.000
69	A	275	VAL	0	-0.013	0.000	51.238	0.149	0.149	0.000	0.000	0.000	0.000
70	A	276	GLU	-1	-0.795	-0.883	50.761	5.812	5.812	0.000	0.000	0.000	0.000
71	A	277	ALA	0	-0.006	0.004	49.028	0.147	0.147	0.000	0.000	0.000	0.000
72	A	278	CYS	0	-0.048	-0.020	46.888	0.204	0.204	0.000	0.000	0.000	0.000
73	A	279	ASN	0	-0.016	-0.013	46.031	0.058	0.058	0.000	0.000	0.000	0.000
74	A	280	GLU	-1	-0.759	-0.819	44.611	6.926	6.926	0.000	0.000	0.000	0.000
75	A	281	PHE	0	0.042	0.006	39.564	0.183	0.183	0.000	0.000	0.000	0.000
76	A	282	TYR	0	-0.037	-0.043	41.353	0.233	0.233	0.000	0.000	0.000	0.000
77	A	283	THR	0	-0.047	-0.024	41.485	0.087	0.087	0.000	0.000	0.000	0.000
78	A	284	ARG	1	0.771	0.870	39.605	-7.070	-7.070	0.000	0.000	0.000	0.000
79	A	285	ILE	0	-0.022	-0.006	35.709	0.266	0.266	0.000	0.000	0.000	0.000
80	A	286	PRO	0	-0.008	0.013	36.180	-0.132	-0.132	0.000	0.000	0.000	0.000
81	A	287	HIS	0	0.009	0.000	36.673	0.191	0.191	0.000	0.000	0.000	0.000
82	A	288	ASP	-1	-0.824	-0.899	37.106	8.122	8.122	0.000	0.000	0.000	0.000
83	A	289	PHE	0	0.019	0.003	39.173	0.068	0.068	0.000	0.000	0.000	0.000
84	A	290	GLY	0	0.046	0.028	41.062	-0.188	-0.188	0.000	0.000	0.000	0.000
85	A	291	LEU	0	-0.025	-0.012	42.496	-0.034	-0.034	0.000	0.000	0.000	0.000
86	A	292	SER	0	-0.053	-0.024	45.341	-0.206	-0.206	0.000	0.000	0.000	0.000
87	A	293	ILE	0	0.001	-0.007	46.544	0.087	0.087	0.000	0.000	0.000	0.000
88	A	294	PRO	0	-0.005	-0.001	45.083	0.022	0.022	0.000	0.000	0.000	0.000
89	A	295	PRO	0	0.016	0.016	45.254	-0.161	-0.161	0.000	0.000	0.000	0.000
90	A	296	VAL	0	0.030	0.014	47.381	0.102	0.102	0.000	0.000	0.000	0.000
91	A	297	ILE	0	-0.019	-0.003	43.932	-0.060	-0.060	0.000	0.000	0.000	0.000
92	A	298	ARG	1	1.001	0.986	48.259	-5.922	-5.922	0.000	0.000	0.000	0.000
93	A	299	THR	0	0.029	0.004	49.213	-0.065	-0.065	0.000	0.000	0.000	0.000
94	A	300	GLU	-1	-0.846	-0.928	48.089	6.441	6.441	0.000	0.000	0.000	0.000
95	A	301	LYS	1	0.840	0.902	43.495	-7.133	-7.133	0.000	0.000	0.000	0.000
96	A	302	GLU	-1	-0.817	-0.895	44.391	7.394	7.394	0.000	0.000	0.000	0.000
97	A	303	LEU	0	0.019	0.010	43.434	0.192	0.192	0.000	0.000	0.000	0.000
98	A	304	SER	0	0.027	-0.006	42.198	0.233	0.233	0.000	0.000	0.000	0.000
99	A	305	ASP	-1	-0.826	-0.892	39.582	7.985	7.985	0.000	0.000	0.000	0.000
100	A	306	LYS	1	0.788	0.894	38.420	-7.344	-7.344	0.000	0.000	0.000	0.000
101	A	307	VAL	0	-0.030	-0.009	38.037	0.156	0.156	0.000	0.000	0.000	0.000
102	A	308	LYS	1	0.885	0.938	35.691	-7.760	-7.760	0.000	0.000	0.000	0.000
103	A	309	LEU	0	-0.008	0.010	33.107	0.315	0.315	0.000	0.000	0.000	0.000
104	A	310	LEU	0	-0.033	-0.018	33.086	0.288	0.288	0.000	0.000	0.000	0.000
105	A	311	GLU	-1	-0.736	-0.838	32.673	8.825	8.825	0.000	0.000	0.000	0.000
106	A	312	ALA	0	-0.028	-0.008	29.572	0.367	0.367	0.000	0.000	0.000	0.000
107	A	313	LEU	0	0.009	-0.005	28.425	0.416	0.416	0.000	0.000	0.000	0.000
108	A	314	GLY	0	-0.006	0.001	28.687	0.212	0.212	0.000	0.000	0.000	0.000
109	A	315	ASP	-1	-0.768	-0.865	25.528	11.580	11.580	0.000	0.000	0.000	0.000
110	A	316	ILE	0	0.002	0.004	24.221	0.638	0.638	0.000	0.000	0.000	0.000
111	A	317	GLU	-1	-0.820	-0.899	23.845	11.633	11.633	0.000	0.000	0.000	0.000
112	A	318	ILE	0	-0.017	-0.003	22.744	0.355	0.355	0.000	0.000	0.000	0.000
113	A	319	ALA	0	0.018	0.010	20.320	0.569	0.569	0.000	0.000	0.000	0.000
114	A	320	LEU	0	-0.012	-0.023	19.239	0.788	0.788	0.000	0.000	0.000	0.000
115	A	321	LYS	1	0.759	0.875	19.979	-11.369	-11.369	0.000	0.000	0.000	0.000
116	A	322	LEU	0	0.014	0.024	15.668	0.183	0.183	0.000	0.000	0.000	0.000
117	A	323	VAL	0	-0.034	-0.011	14.199	0.841	0.841	0.000	0.000	0.000	0.000
118	A	324	LYS	1	0.825	0.911	14.490	-12.874	-12.874	0.000	0.000	0.000	0.000
119	A	325	SER	0	0.039	0.006	12.424	-1.122	-1.122	0.000	0.000	0.000	0.000
120	A	326	GLU	-1	-0.887	-0.927	11.818	19.650	19.650	0.000	0.000	0.000	0.000
121	A	327	ARG	1	0.813	0.905	6.799	-22.770	-22.770	0.000	0.000	0.000	0.000
122	A	328	GLN	0	0.021	-0.003	7.836	-0.283	-0.283	0.000	0.000	0.000	0.000
123	A	329	GLY	0	0.022	-0.001	5.804	1.963	1.963	0.000	0.000	0.000	0.000
124	A	330	LEU	0	-0.009	0.005	2.244	0.202	1.399	1.690	-0.941	-1.945	0.000
125	A	331	GLU	-1	-0.844	-0.888	1.913	26.032	21.634	10.105	-3.385	-2.323	-0.039
126	A	332	HIS	0	0.049	0.029	2.520	-12.419	-9.315	0.686	-1.806	-1.983	0.008
127	A	333	PRO	0	-0.038	-0.037	4.238	-4.409	-4.304	0.000	-0.025	-0.080	0.000
128	A	334	LEU	0	-0.029	-0.001	7.067	-3.356	-3.356	0.000	0.000	0.000	0.000
129	A	335	ASP	-1	-0.731	-0.890	6.563	40.987	40.987	0.000	0.000	0.000	0.000
130	A	336	GLN	0	0.019	0.025	8.077	-3.586	-3.586	0.000	0.000	0.000	0.000
131	A	337	HIS	0	0.000	-0.013	9.793	-2.318	-2.318	0.000	0.000	0.000	0.000
132	A	338	TYR	0	0.037	0.007	11.894	-2.043	-2.043	0.000	0.000	0.000	0.000
133	A	339	ARG	1	0.831	0.896	9.826	-22.905	-22.905	0.000	0.000	0.000	0.000
134	A	340	ASN	0	-0.008	-0.018	13.870	-0.436	-0.436	0.000	0.000	0.000	0.000
135	A	341	LEU	0	-0.024	-0.008	16.065	-1.063	-1.063	0.000	0.000	0.000	0.000
136	A	342	HIS	0	-0.067	-0.034	18.029	-0.440	-0.440	0.000	0.000	0.000	0.000
137	A	343	CYS	0	-0.028	-0.008	19.202	-1.051	-1.051	0.000	0.000	0.000	0.000
138	A	344	ALA	0	0.003	0.027	18.244	0.983	0.983	0.000	0.000	0.000	0.000
139	A	345	LEU	0	0.013	-0.014	16.450	-0.746	-0.746	0.000	0.000	0.000	0.000
140	A	346	ARG	1	0.898	0.961	16.489	-13.126	-13.126	0.000	0.000	0.000	0.000
141	A	347	PRO	0	0.022	0.004	15.323	-1.059	-1.059	0.000	0.000	0.000	0.000
142	A	348	LEU	0	-0.038	-0.001	18.209	-0.450	-0.450	0.000	0.000	0.000	0.000
143	A	349	ASP	-1	-0.802	-0.902	21.170	14.004	14.004	0.000	0.000	0.000	0.000
144	A	350	HIS	1	0.815	0.886	21.508	-14.680	-14.680	0.000	0.000	0.000	0.000
145	A	351	GLU	-1	-0.806	-0.897	25.127	10.473	10.473	0.000	0.000	0.000	0.000
146	A	352	SER	0	-0.037	-0.014	26.075	-0.468	-0.468	0.000	0.000	0.000	0.000
147	A	353	ASN	0	0.010	-0.006	28.010	-0.221	-0.221	0.000	0.000	0.000	0.000
148	A	354	GLU	-1	-0.788	-0.898	27.828	10.649	10.649	0.000	0.000	0.000	0.000
149	A	355	PHE	0	0.006	0.005	24.350	-0.105	-0.105	0.000	0.000	0.000	0.000
150	A	356	LYS	1	0.807	0.900	27.991	-10.823	-10.823	0.000	0.000	0.000	0.000
151	A	357	VAL	0	0.034	0.021	31.333	-0.223	-0.223	0.000	0.000	0.000	0.000
152	A	358	ILE	0	-0.003	-0.003	27.780	-0.205	-0.205	0.000	0.000	0.000	0.000
153	A	359	SER	0	-0.011	-0.008	29.791	-0.162	-0.162	0.000	0.000	0.000	0.000
154	A	360	GLN	0	0.011	0.008	31.378	-0.096	-0.096	0.000	0.000	0.000	0.000
155	A	361	TYR	0	-0.019	-0.013	33.888	-0.292	-0.292	0.000	0.000	0.000	0.000
156	A	362	LEU	0	-0.016	-0.004	29.705	-0.162	-0.162	0.000	0.000	0.000	0.000
157	A	363	GLN	0	-0.038	-0.012	32.244	-0.369	-0.369	0.000	0.000	0.000	0.000
158	A	364	SER	0	-0.030	-0.037	36.044	-0.230	-0.230	0.000	0.000	0.000	0.000
159	A	365	THR	0	-0.006	-0.017	37.049	-0.208	-0.208	0.000	0.000	0.000	0.000
160	A	366	HIS	0	-0.025	-0.012	35.650	0.196	0.196	0.000	0.000	0.000	0.000
161	A	367	ALA	0	0.014	-0.001	38.191	-0.232	-0.232	0.000	0.000	0.000	0.000
162	A	368	PRO	0	0.006	-0.011	41.336	0.032	0.032	0.000	0.000	0.000	0.000
163	A	369	THR	0	-0.014	0.001	43.804	-0.114	-0.114	0.000	0.000	0.000	0.000
164	A	370	HIS	0	0.017	0.036	38.741	0.044	0.044	0.000	0.000	0.000	0.000
165	A	371	LYS	1	0.942	0.974	39.257	-7.049	-7.049	0.000	0.000	0.000	0.000
166	A	372	ASP	-1	-0.882	-0.934	38.510	8.354	8.354	0.000	0.000	0.000	0.000
167	A	373	TYR	0	-0.044	-0.055	33.711	0.290	0.290	0.000	0.000	0.000	0.000
168	A	374	THR	0	-0.005	0.011	34.010	-0.272	-0.272	0.000	0.000	0.000	0.000
169	A	375	MET	0	0.014	0.025	30.822	0.367	0.367	0.000	0.000	0.000	0.000
170	A	376	THR	0	0.024	-0.007	28.311	-0.024	-0.024	0.000	0.000	0.000	0.000
171	A	377	LEU	0	-0.010	-0.004	25.548	0.348	0.348	0.000	0.000	0.000	0.000
172	A	378	LEU	0	-0.007	0.004	21.585	0.171	0.171	0.000	0.000	0.000	0.000
173	A	379	ASP	-1	-0.793	-0.890	18.431	17.137	17.137	0.000	0.000	0.000	0.000
174	A	380	VAL	0	-0.028	-0.006	21.588	-0.612	-0.612	0.000	0.000	0.000	0.000
175	A	381	PHE	0	-0.010	0.000	15.690	0.517	0.517	0.000	0.000	0.000	0.000
176	A	382	GLU	-1	-0.797	-0.881	20.663	11.907	11.907	0.000	0.000	0.000	0.000
177	A	383	VAL	0	-0.054	-0.029	21.170	0.732	0.732	0.000	0.000	0.000	0.000
178	A	384	GLU	-1	-0.772	-0.865	22.456	11.156	11.156	0.000	0.000	0.000	0.000
179	A	385	LYS	1	0.828	0.908	22.761	-12.616	-12.616	0.000	0.000	0.000	0.000
180	A	386	GLU	-1	-0.881	-0.929	22.700	12.815	12.815	0.000	0.000	0.000	0.000
181	A	387	GLY	0	0.031	0.021	25.299	-0.167	-0.167	0.000	0.000	0.000	0.000
182	A	388	GLU	-1	-0.835	-0.925	28.630	10.804	10.804	0.000	0.000	0.000	0.000
183	A	389	LYS	1	0.827	0.900	27.454	-11.775	-11.775	0.000	0.000	0.000	0.000
184	A	390	GLU	-1	-0.884	-0.948	29.719	10.519	10.519	0.000	0.000	0.000	0.000
185	A	391	ALA	0	0.001	0.001	33.169	-0.353	-0.353	0.000	0.000	0.000	0.000
186	A	392	PHE	0	-0.081	-0.031	33.667	-0.293	-0.293	0.000	0.000	0.000	0.000
187	A	393	ARG	1	0.818	0.912	35.659	-7.689	-7.689	0.000	0.000	0.000	0.000
188	A	394	GLU	-1	-0.795	-0.905	35.972	8.644	8.644	0.000	0.000	0.000	0.000
189	A	395	ASP	-1	-0.871	-0.923	39.861	7.300	7.300	0.000	0.000	0.000	0.000
190	A	396	LEU	0	-0.046	-0.018	42.593	-0.209	-0.209	0.000	0.000	0.000	0.000
191	A	397	PRO	0	0.002	-0.009	43.339	0.104	0.104	0.000	0.000	0.000	0.000
192	A	398	ASN	0	-0.056	-0.035	43.881	0.094	0.094	0.000	0.000	0.000	0.000
193	A	399	ARG	1	0.880	0.937	36.860	-8.171	-8.171	0.000	0.000	0.000	0.000
194	A	400	MET	0	-0.036	0.003	38.975	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	401	LEU	0	0.043	0.023	31.562	0.198	0.198	0.000	0.000	0.000	0.000
196	A	402	LEU	0	-0.022	-0.005	34.815	-0.134	-0.134	0.000	0.000	0.000	0.000
197	A	403	TRP	0	0.035	0.024	30.410	0.565	0.565	0.000	0.000	0.000	0.000
198	A	404	HIS	0	-0.036	-0.028	30.081	-0.116	-0.116	0.000	0.000	0.000	0.000
199	A	405	GLY	0	0.055	0.019	29.901	0.438	0.438	0.000	0.000	0.000	0.000
200	A	406	SER	0	0.020	0.000	28.040	-0.258	-0.258	0.000	0.000	0.000	0.000
201	A	407	ARG	1	0.877	0.928	27.748	-9.800	-9.800	0.000	0.000	0.000	0.000
202	A	408	LEU	0	0.007	-0.006	22.126	0.188	0.188	0.000	0.000	0.000	0.000
203	A	409	SER	0	0.056	0.008	22.311	0.329	0.329	0.000	0.000	0.000	0.000
204	A	410	ASN	0	-0.041	-0.034	23.399	0.073	0.073	0.000	0.000	0.000	0.000
205	A	411	TRP	0	-0.003	0.003	22.079	0.045	0.045	0.000	0.000	0.000	0.000
206	A	412	VAL	0	0.027	0.025	18.240	0.161	0.161	0.000	0.000	0.000	0.000
207	A	413	GLY	0	0.034	0.035	20.668	0.020	0.020	0.000	0.000	0.000	0.000
208	A	414	ILE	0	-0.043	-0.023	23.973	-0.187	-0.187	0.000	0.000	0.000	0.000
209	A	415	LEU	0	0.005	-0.003	20.579	-0.225	-0.225	0.000	0.000	0.000	0.000
210	A	416	SER	0	-0.007	-0.003	20.584	-0.220	-0.220	0.000	0.000	0.000	0.000
211	A	417	HIS	0	-0.064	-0.051	22.267	-0.561	-0.561	0.000	0.000	0.000	0.000
212	A	418	GLY	0	0.085	0.055	25.752	-0.491	-0.491	0.000	0.000	0.000	0.000
213	A	419	LEU	0	-0.002	-0.003	27.689	-0.042	-0.042	0.000	0.000	0.000	0.000
214	A	420	ARG	1	0.784	0.879	27.442	-11.072	-11.072	0.000	0.000	0.000	0.000
215	A	421	VAL	0	0.006	0.005	33.108	-0.055	-0.055	0.000	0.000	0.000	0.000
216	A	422	ALA	0	0.024	0.020	35.802	0.129	0.129	0.000	0.000	0.000	0.000
217	A	423	PRO	0	0.044	0.020	35.647	-0.183	-0.183	0.000	0.000	0.000	0.000
218	A	424	PRO	0	0.037	0.027	38.233	-0.179	-0.179	0.000	0.000	0.000	0.000
219	A	425	GLU	-1	-0.865	-0.947	39.601	7.606	7.606	0.000	0.000	0.000	0.000
220	A	426	ALA	0	-0.010	0.011	39.967	-0.134	-0.134	0.000	0.000	0.000	0.000
221	A	427	PRO	0	0.014	0.008	42.037	-0.135	-0.135	0.000	0.000	0.000	0.000
222	A	428	ILE	0	-0.012	-0.002	44.058	0.121	0.121	0.000	0.000	0.000	0.000
223	A	429	THR	0	-0.048	-0.068	45.827	0.074	0.074	0.000	0.000	0.000	0.000
224	A	430	GLY	0	-0.014	0.006	43.071	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	431	TYR	0	-0.049	-0.036	38.255	0.088	0.088	0.000	0.000	0.000	0.000
226	A	432	MET	0	0.021	0.014	43.170	-0.101	-0.101	0.000	0.000	0.000	0.000
227	A	433	PHE	0	0.043	0.002	44.495	-0.174	-0.174	0.000	0.000	0.000	0.000
228	A	434	GLY	0	0.034	0.032	44.995	-0.076	-0.076	0.000	0.000	0.000	0.000
229	A	435	LYS	1	0.740	0.863	40.893	-7.234	-7.234	0.000	0.000	0.000	0.000
230	A	436	GLY	0	0.044	0.009	39.886	-0.079	-0.079	0.000	0.000	0.000	0.000
231	A	437	ILE	0	-0.034	-0.002	34.158	0.141	0.141	0.000	0.000	0.000	0.000
232	A	438	TYR	0	-0.014	-0.020	36.650	-0.243	-0.243	0.000	0.000	0.000	0.000
233	A	439	PHE	0	0.016	0.009	32.874	0.320	0.320	0.000	0.000	0.000	0.000
234	A	440	ALA	0	0.003	-0.004	36.746	-0.310	-0.310	0.000	0.000	0.000	0.000
235	A	441	ASP	-1	-0.754	-0.881	37.307	7.877	7.877	0.000	0.000	0.000	0.000
236	A	442	MET	0	-0.042	-0.006	38.650	0.055	0.055	0.000	0.000	0.000	0.000
237	A	443	SER	0	0.008	-0.008	33.834	0.060	0.060	0.000	0.000	0.000	0.000
238	A	444	SER	0	0.043	-0.001	34.638	0.174	0.174	0.000	0.000	0.000	0.000
239	A	445	LYS	1	0.756	0.882	36.180	-7.882	-7.882	0.000	0.000	0.000	0.000
240	A	446	SER	0	0.004	-0.018	33.476	-0.085	-0.085	0.000	0.000	0.000	0.000
241	A	447	ALA	0	0.032	0.017	31.718	0.234	0.234	0.000	0.000	0.000	0.000
242	A	448	ASN	0	0.020	0.020	32.258	0.304	0.304	0.000	0.000	0.000	0.000
243	A	449	TYR	0	-0.016	0.000	33.026	-0.047	-0.047	0.000	0.000	0.000	0.000
244	A	450	CYS	0	-0.051	-0.015	28.242	0.190	0.190	0.000	0.000	0.000	0.000
245	A	451	PHE	0	-0.055	-0.036	29.445	0.229	0.229	0.000	0.000	0.000	0.000
246	A	452	ALA	0	0.049	0.044	29.100	0.175	0.175	0.000	0.000	0.000	0.000
247	A	453	SER	0	-0.007	-0.020	29.663	-0.328	-0.328	0.000	0.000	0.000	0.000
248	A	454	ARG	1	0.931	0.935	29.914	-8.589	-8.589	0.000	0.000	0.000	0.000
249	A	455	LEU	0	0.020	0.029	27.863	0.130	0.130	0.000	0.000	0.000	0.000
250	A	456	LYS	1	0.832	0.922	26.038	-10.461	-10.461	0.000	0.000	0.000	0.000
251	A	457	ASN	0	0.046	0.019	26.186	0.305	0.305	0.000	0.000	0.000	0.000
252	A	458	THR	0	-0.004	0.000	21.395	0.026	0.026	0.000	0.000	0.000	0.000
253	A	459	GLY	0	-0.003	-0.008	24.575	0.024	0.024	0.000	0.000	0.000	0.000
254	A	460	LEU	0	-0.042	-0.020	20.478	0.440	0.440	0.000	0.000	0.000	0.000
255	A	461	LEU	0	0.017	-0.001	24.847	-0.438	-0.438	0.000	0.000	0.000	0.000
256	A	462	LEU	0	-0.014	0.014	26.403	0.352	0.352	0.000	0.000	0.000	0.000
257	A	463	LEU	0	-0.010	0.007	27.883	-0.428	-0.428	0.000	0.000	0.000	0.000
258	A	464	SER	0	-0.003	-0.009	29.147	0.399	0.399	0.000	0.000	0.000	0.000
259	A	465	GLU	-1	-0.793	-0.859	31.267	9.557	9.557	0.000	0.000	0.000	0.000
260	A	466	VAL	0	-0.003	-0.016	33.950	0.087	0.087	0.000	0.000	0.000	0.000
261	A	467	ALA	0	0.032	0.023	36.882	-0.209	-0.209	0.000	0.000	0.000	0.000
262	A	468	LEU	0	-0.017	-0.019	39.844	-0.139	-0.139	0.000	0.000	0.000	0.000
263	A	469	GLY	0	0.065	0.056	42.474	-0.156	-0.156	0.000	0.000	0.000	0.000
264	A	470	GLN	0	-0.028	-0.023	45.465	-0.095	-0.095	0.000	0.000	0.000	0.000
265	A	471	CYS	0	0.031	0.028	45.589	0.025	0.025	0.000	0.000	0.000	0.000
266	A	472	ASN	0	-0.004	-0.001	48.247	-0.281	-0.281	0.000	0.000	0.000	0.000
267	A	473	GLU	-1	-0.801	-0.902	49.580	6.501	6.501	0.000	0.000	0.000	0.000
268	A	474	LEU	0	-0.025	-0.014	50.273	-0.148	-0.148	0.000	0.000	0.000	0.000
269	A	475	LEU	0	0.028	0.018	50.920	0.121	0.121	0.000	0.000	0.000	0.000
270	A	476	GLU	-1	-0.875	-0.928	51.607	5.854	5.854	0.000	0.000	0.000	0.000
271	A	477	ALA	0	-0.028	-0.017	48.870	0.051	0.051	0.000	0.000	0.000	0.000
272	A	478	ASN	0	0.064	0.018	49.234	-0.091	-0.091	0.000	0.000	0.000	0.000
273	A	479	PRO	0	0.004	0.009	47.389	0.042	0.042	0.000	0.000	0.000	0.000
274	A	480	LYS	1	0.943	0.965	47.885	-6.096	-6.096	0.000	0.000	0.000	0.000
275	A	481	ALA	0	0.022	0.013	48.142	-0.080	-0.080	0.000	0.000	0.000	0.000
276	A	482	GLN	0	-0.024	0.005	43.472	-0.122	-0.122	0.000	0.000	0.000	0.000
277	A	483	GLY	0	0.017	0.007	47.850	-0.032	-0.032	0.000	0.000	0.000	0.000
278	A	484	LEU	0	-0.035	-0.021	51.208	-0.122	-0.122	0.000	0.000	0.000	0.000
279	A	485	LEU	0	-0.027	0.004	46.682	-0.118	-0.118	0.000	0.000	0.000	0.000
280	A	486	ARG	1	0.850	0.916	51.377	-5.808	-5.808	0.000	0.000	0.000	0.000
281	A	487	GLY	0	0.055	0.036	51.744	-0.109	-0.109	0.000	0.000	0.000	0.000
282	A	488	LYS	1	0.773	0.883	49.748	-6.100	-6.100	0.000	0.000	0.000	0.000
283	A	489	HIS	0	0.035	0.018	44.958	0.093	0.093	0.000	0.000	0.000	0.000
284	A	490	SER	0	0.052	0.025	43.439	0.169	0.169	0.000	0.000	0.000	0.000
285	A	491	THR	0	-0.039	-0.007	44.850	-0.186	-0.186	0.000	0.000	0.000	0.000
286	A	492	LYS	1	0.842	0.920	44.792	-6.552	-6.552	0.000	0.000	0.000	0.000
287	A	493	GLY	0	0.009	0.006	45.721	-0.179	-0.179	0.000	0.000	0.000	0.000
288	A	494	MET	0	-0.049	-0.025	46.790	0.188	0.188	0.000	0.000	0.000	0.000
289	A	495	GLY	0	0.039	0.017	47.393	-0.062	-0.062	0.000	0.000	0.000	0.000
290	A	496	LYS	1	0.920	0.977	48.335	-6.386	-6.386	0.000	0.000	0.000	0.000
291	A	497	MET	0	-0.080	-0.030	47.347	-0.074	-0.074	0.000	0.000	0.000	0.000
292	A	498	ALA	0	0.010	-0.004	45.035	0.149	0.149	0.000	0.000	0.000	0.000
293	A	499	PRO	0	0.007	0.019	41.530	-0.131	-0.131	0.000	0.000	0.000	0.000
294	A	500	SER	0	0.017	0.016	44.525	-0.154	-0.154	0.000	0.000	0.000	0.000
295	A	501	PRO	0	0.020	-0.012	46.339	0.096	0.096	0.000	0.000	0.000	0.000
296	A	502	ALA	0	-0.042	-0.016	47.227	0.063	0.063	0.000	0.000	0.000	0.000
297	A	503	HIS	0	-0.016	-0.001	44.593	0.062	0.062	0.000	0.000	0.000	0.000
298	A	504	PHE	0	-0.016	0.002	42.531	0.199	0.199	0.000	0.000	0.000	0.000
299	A	505	ILE	0	0.022	0.026	38.309	-0.093	-0.093	0.000	0.000	0.000	0.000
300	A	506	THR	0	-0.015	-0.015	39.037	-0.038	-0.038	0.000	0.000	0.000	0.000
301	A	507	LEU	0	0.000	0.000	31.499	0.024	0.024	0.000	0.000	0.000	0.000
302	A	508	ASN	0	-0.043	-0.040	31.058	-0.162	-0.162	0.000	0.000	0.000	0.000
303	A	509	GLY	0	0.061	0.042	34.640	0.084	0.084	0.000	0.000	0.000	0.000
304	A	510	SER	0	-0.039	-0.034	35.047	-0.343	-0.343	0.000	0.000	0.000	0.000
305	A	511	THR	0	-0.016	-0.016	37.506	0.080	0.080	0.000	0.000	0.000	0.000
306	A	512	VAL	0	0.006	-0.004	35.590	0.147	0.147	0.000	0.000	0.000	0.000
307	A	513	PRO	0	-0.003	0.012	38.067	-0.154	-0.154	0.000	0.000	0.000	0.000
308	A	514	LEU	0	-0.015	-0.017	36.779	0.017	0.017	0.000	0.000	0.000	0.000
309	A	515	GLY	0	0.039	0.010	39.505	-0.050	-0.050	0.000	0.000	0.000	0.000
310	A	516	PRO	0	-0.007	-0.018	42.922	0.056	0.056	0.000	0.000	0.000	0.000
311	A	517	ALA	0	-0.028	-0.014	43.912	-0.127	-0.127	0.000	0.000	0.000	0.000
312	A	518	SER	0	-0.026	-0.007	45.505	-0.116	-0.116	0.000	0.000	0.000	0.000
313	A	519	ASP	-1	-0.891	-0.962	49.103	6.181	6.181	0.000	0.000	0.000	0.000
314	A	520	THR	0	-0.035	-0.034	49.469	-0.051	-0.051	0.000	0.000	0.000	0.000
315	A	521	GLY	0	0.005	0.009	52.536	-0.072	-0.072	0.000	0.000	0.000	0.000
316	A	522	ILE	0	-0.061	-0.027	52.390	-0.108	-0.108	0.000	0.000	0.000	0.000
317	A	523	LEU	0	0.001	-0.021	54.481	0.081	0.081	0.000	0.000	0.000	0.000
318	A	524	ASN	0	-0.064	-0.059	55.514	-0.168	-0.168	0.000	0.000	0.000	0.000
319	A	525	PRO	0	-0.041	-0.024	57.729	-0.032	-0.032	0.000	0.000	0.000	0.000
320	A	526	GLU	-1	-0.954	-0.966	60.506	4.980	4.980	0.000	0.000	0.000	0.000
321	A	527	GLY	0	0.056	0.034	57.744	0.014	0.014	0.000	0.000	0.000	0.000
322	A	528	TYR	0	-0.045	-0.020	48.911	0.067	0.067	0.000	0.000	0.000	0.000
323	A	529	THR	0	0.033	0.031	52.464	-0.046	-0.046	0.000	0.000	0.000	0.000
324	A	530	LEU	0	-0.011	0.004	47.471	0.090	0.090	0.000	0.000	0.000	0.000
325	A	531	ASN	0	0.020	0.012	46.402	-0.158	-0.158	0.000	0.000	0.000	0.000
326	A	532	TYR	0	0.001	-0.022	43.455	0.027	0.027	0.000	0.000	0.000	0.000
327	A	533	ASN	0	0.014	-0.001	43.614	-0.195	-0.195	0.000	0.000	0.000	0.000
328	A	534	GLU	-1	-0.903	-0.921	40.670	8.059	8.059	0.000	0.000	0.000	0.000
329	A	535	PHE	0	0.016	0.005	40.253	-0.214	-0.214	0.000	0.000	0.000	0.000
330	A	536	ILE	0	-0.035	-0.014	40.173	0.225	0.225	0.000	0.000	0.000	0.000
331	A	537	VAL	0	0.051	0.034	37.981	-0.221	-0.221	0.000	0.000	0.000	0.000
332	A	538	TYR	0	0.015	-0.026	40.015	0.140	0.140	0.000	0.000	0.000	0.000
333	A	539	SER	0	-0.006	0.002	38.891	-0.119	-0.119	0.000	0.000	0.000	0.000
334	A	540	PRO	0	0.036	0.008	33.262	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	541	ASN	0	-0.020	-0.010	34.575	0.070	0.070	0.000	0.000	0.000	0.000
336	A	542	GLN	0	-0.013	-0.007	36.076	-0.102	-0.102	0.000	0.000	0.000	0.000
337	A	543	VAL	0	-0.023	-0.017	31.854	-0.076	-0.076	0.000	0.000	0.000	0.000
338	A	544	ARG	1	0.864	0.924	28.378	-10.611	-10.611	0.000	0.000	0.000	0.000
339	A	545	MET	0	-0.076	-0.046	25.222	-0.030	-0.030	0.000	0.000	0.000	0.000
340	A	546	ARG	1	0.810	0.899	25.853	-11.531	-11.531	0.000	0.000	0.000	0.000
341	A	547	TYR	0	0.016	0.009	24.958	0.312	0.312	0.000	0.000	0.000	0.000
342	A	548	LEU	0	0.021	0.004	20.864	-0.372	-0.372	0.000	0.000	0.000	0.000
343	A	549	LEU	0	-0.003	0.007	22.856	0.552	0.552	0.000	0.000	0.000	0.000
344	A	550	LYS	1	0.900	0.952	16.622	-18.613	-18.613	0.000	0.000	0.000	0.000
345	A	551	ILE	0	0.017	-0.007	22.855	-0.075	-0.075	0.000	0.000	0.000	0.000
346	A	552	GLN	0	-0.021	-0.006	25.340	0.031	0.031	0.000	0.000	0.000	0.000
347	A	553	PHE	0	0.024	0.006	26.690	-0.369	-0.369	0.000	0.000	0.000	0.000
348	A	554	ASN	0	-0.019	-0.002	29.762	-0.006	-0.006	0.000	0.000	0.000	0.000
349	A	555	PHE	0	0.001	-0.008	30.940	-0.317	-0.317	0.000	0.000	0.000	0.000
350	A	556	LEU	0	0.027	0.028	35.142	0.032	0.032	0.000	0.000	0.000	0.000
351	A	557	GLN	0	-0.019	0.006	37.924	-0.153	-0.153	0.000	0.000	0.000	0.000

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