FMO DATABASE

FMODB ID: M3J4Z

Calculation Name: 1XKS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XKS

Chain ID: A

ChEMBL ID:

UniProt ID: Q8WUM0

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	378
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6131685.198993
FMO2-HF: Nuclear repulsion	5985463.458759
FMO2-HF: Total energy	-146221.740234
FMO2-MP2: Total energy	-146646.668322

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:75:GLU)

Summations of interaction energy for fragment #1(A:75: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.
166.944	169.325	1.37	-1.593	-2.157	-0.001

Interaction energy analysis for fragmet #1(A:75:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.976 / q_NPA : -0.989

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	77	VAL	0	-0.024	-0.025	3.195	4.584	6.470	0.194	-1.032	-1.048	-0.002
4	A	78	ASN	0	-0.049	-0.035	5.877	-0.081	-0.081	0.000	0.000	0.000	0.000
5	A	79	TYR	0	-0.009	-0.021	5.891	-2.560	-2.560	0.000	0.000	0.000	0.000
6	A	80	ASP	-1	-0.904	-0.948	4.564	40.082	40.099	-0.001	-0.013	-0.002	0.000
7	A	81	VAL	0	-0.004	-0.009	5.426	-4.032	-4.032	0.000	0.000	0.000	0.000
8	A	82	LYS	1	0.931	0.964	6.616	-24.087	-24.087	0.000	0.000	0.000	0.000
9	A	83	THR	0	0.028	0.009	9.053	-1.255	-1.255	0.000	0.000	0.000	0.000
10	A	84	PHE	0	-0.028	-0.006	12.262	-0.233	-0.233	0.000	0.000	0.000	0.000
11	A	85	GLY	0	-0.006	0.001	15.234	-0.651	-0.651	0.000	0.000	0.000	0.000
12	A	86	SER	0	-0.064	-0.036	17.364	0.643	0.643	0.000	0.000	0.000	0.000
13	A	87	SER	0	-0.008	-0.013	19.136	0.393	0.393	0.000	0.000	0.000	0.000
14	A	88	LEU	0	0.043	0.033	18.441	-0.584	-0.584	0.000	0.000	0.000	0.000
15	A	89	PRO	0	0.016	-0.006	21.533	-0.241	-0.241	0.000	0.000	0.000	0.000
16	A	90	VAL	0	0.021	0.009	24.637	0.250	0.250	0.000	0.000	0.000	0.000
17	A	91	LYS	1	0.956	0.977	26.363	-9.265	-9.265	0.000	0.000	0.000	0.000
18	A	92	VAL	0	-0.009	0.006	22.161	-0.074	-0.074	0.000	0.000	0.000	0.000
19	A	93	MET	0	0.001	0.001	18.882	0.375	0.375	0.000	0.000	0.000	0.000
20	A	94	GLU	-1	-0.913	-0.961	23.097	10.819	10.819	0.000	0.000	0.000	0.000
21	A	95	ALA	0	-0.015	-0.007	25.452	0.091	0.091	0.000	0.000	0.000	0.000
22	A	96	LEU	0	-0.004	0.001	18.860	-0.043	-0.043	0.000	0.000	0.000	0.000
23	A	97	THR	0	-0.047	-0.022	21.730	0.357	0.357	0.000	0.000	0.000	0.000
24	A	98	LEU	0	-0.089	-0.053	22.758	-0.188	-0.188	0.000	0.000	0.000	0.000
25	A	99	ALA	0	-0.058	-0.027	23.428	-0.210	-0.210	0.000	0.000	0.000	0.000
26	A	100	GLU	-1	-0.929	-0.967	23.656	11.156	11.156	0.000	0.000	0.000	0.000
27	A	101	DVA	0	-0.116	-0.059	19.941	-0.076	-0.076	0.000	0.000	0.000	0.000
28	A	102	ASP	-1	-0.933	-0.956	23.431	10.745	10.745	0.000	0.000	0.000	0.000
29	A	103	ASP	-1	-0.889	-0.936	25.738	10.650	10.650	0.000	0.000	0.000	0.000
30	A	104	GLN	0	-0.016	-0.009	24.853	0.468	0.468	0.000	0.000	0.000	0.000
31	A	105	LEU	0	-0.027	-0.027	22.334	-0.258	-0.258	0.000	0.000	0.000	0.000
32	A	106	THR	0	0.068	0.048	23.663	0.203	0.203	0.000	0.000	0.000	0.000
33	A	107	ILE	0	-0.015	-0.026	21.260	-0.144	-0.144	0.000	0.000	0.000	0.000
34	A	108	ASN	0	-0.002	0.022	24.541	0.282	0.282	0.000	0.000	0.000	0.000
35	A	109	ILE	0	-0.026	-0.022	19.921	0.026	0.026	0.000	0.000	0.000	0.000
36	A	110	ASP	-1	-0.780	-0.834	24.245	9.988	9.988	0.000	0.000	0.000	0.000
37	A	111	GLU	-1	-0.909	-0.947	25.568	11.736	11.736	0.000	0.000	0.000	0.000
38	A	112	GLY	0	-0.044	-0.022	26.873	0.036	0.036	0.000	0.000	0.000	0.000
39	A	113	GLY	0	-0.049	-0.033	25.404	-0.064	-0.064	0.000	0.000	0.000	0.000
40	A	114	TRP	0	-0.040	-0.020	26.156	0.088	0.088	0.000	0.000	0.000	0.000
41	A	115	ALA	0	0.022	0.014	23.674	0.148	0.148	0.000	0.000	0.000	0.000
42	A	116	CYS	0	-0.028	-0.015	25.717	-0.453	-0.453	0.000	0.000	0.000	0.000
43	A	117	LEU	0	0.022	0.017	23.569	0.249	0.249	0.000	0.000	0.000	0.000
44	A	118	VAL	0	0.012	0.011	26.630	-0.363	-0.363	0.000	0.000	0.000	0.000
45	A	119	CYS	0	-0.006	-0.005	27.585	0.396	0.396	0.000	0.000	0.000	0.000
46	A	120	LYS	1	0.944	0.964	29.069	-10.233	-10.233	0.000	0.000	0.000	0.000
47	A	121	GLU	-1	-0.898	-0.955	31.918	8.046	8.046	0.000	0.000	0.000	0.000
48	A	122	LYS	1	0.881	0.946	30.829	-9.821	-9.821	0.000	0.000	0.000	0.000
49	A	123	LEU	0	0.015	0.030	30.507	0.354	0.354	0.000	0.000	0.000	0.000
50	A	124	ILE	0	-0.028	-0.007	28.055	-0.188	-0.188	0.000	0.000	0.000	0.000
51	A	125	ILE	0	0.032	0.005	28.563	0.316	0.316	0.000	0.000	0.000	0.000
52	A	126	TRP	0	-0.010	-0.020	21.576	-0.308	-0.308	0.000	0.000	0.000	0.000
53	A	127	LYS	1	0.960	1.005	26.905	-10.683	-10.683	0.000	0.000	0.000	0.000
54	A	128	ILE	0	0.033	0.005	21.060	0.265	0.265	0.000	0.000	0.000	0.000
55	A	129	ALA	0	-0.038	-0.008	22.964	-0.252	-0.252	0.000	0.000	0.000	0.000
56	A	130	LEU	0	0.043	-0.005	21.030	0.522	0.522	0.000	0.000	0.000	0.000
57	A	131	SER	0	-0.060	-0.024	21.721	0.331	0.331	0.000	0.000	0.000	0.000
58	A	132	PRO	0	0.085	0.036	22.469	-0.229	-0.229	0.000	0.000	0.000	0.000
59	A	133	ILE	0	-0.063	-0.030	24.165	-0.391	-0.391	0.000	0.000	0.000	0.000
60	A	134	THR	0	0.095	0.027	27.939	-0.181	-0.181	0.000	0.000	0.000	0.000
61	A	135	LYS	1	0.947	0.982	29.855	-9.157	-9.157	0.000	0.000	0.000	0.000
62	A	136	LEU	0	-0.044	-0.025	28.826	-0.262	-0.262	0.000	0.000	0.000	0.000
63	A	137	SER	0	-0.032	-0.004	28.048	0.156	0.156	0.000	0.000	0.000	0.000
64	A	138	VAL	0	-0.004	0.003	29.039	-0.408	-0.408	0.000	0.000	0.000	0.000
65	A	139	CYS	0	-0.032	-0.021	27.810	0.320	0.320	0.000	0.000	0.000	0.000
66	A	140	LYS	1	0.808	0.923	30.385	-8.603	-8.603	0.000	0.000	0.000	0.000
67	A	141	GLU	-1	-0.880	-0.953	32.109	9.488	9.488	0.000	0.000	0.000	0.000
68	A	142	LEU	0	-0.001	0.013	33.802	-0.222	-0.222	0.000	0.000	0.000	0.000
69	A	143	GLN	0	0.056	0.025	35.640	0.279	0.279	0.000	0.000	0.000	0.000
70	A	144	LEU	0	-0.005	-0.010	33.554	-0.128	-0.128	0.000	0.000	0.000	0.000
71	A	145	PRO	0	-0.013	0.007	38.107	-0.142	-0.142	0.000	0.000	0.000	0.000
72	A	146	PRO	0	0.016	-0.002	39.976	0.156	0.156	0.000	0.000	0.000	0.000
73	A	147	SER	0	-0.021	-0.032	38.522	-0.076	-0.076	0.000	0.000	0.000	0.000
74	A	148	ASP	-1	-0.891	-0.935	40.014	7.222	7.222	0.000	0.000	0.000	0.000
75	A	149	PHE	0	-0.128	-0.048	36.444	0.168	0.168	0.000	0.000	0.000	0.000
76	A	150	HIS	0	0.020	0.002	30.945	0.164	0.164	0.000	0.000	0.000	0.000
77	A	151	TRP	0	0.000	0.002	33.179	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	152	SER	0	0.023	0.000	30.200	0.365	0.365	0.000	0.000	0.000	0.000
79	A	153	ALA	0	0.002	-0.009	27.188	-0.245	-0.245	0.000	0.000	0.000	0.000
80	A	154	ASP	-1	-0.855	-0.913	28.068	10.302	10.302	0.000	0.000	0.000	0.000
81	A	155	LEU	0	-0.118	-0.061	30.347	-0.284	-0.284	0.000	0.000	0.000	0.000
82	A	156	VAL	0	-0.004	-0.007	31.355	-0.274	-0.274	0.000	0.000	0.000	0.000
83	A	157	ALA	0	-0.012	0.002	32.080	0.243	0.243	0.000	0.000	0.000	0.000
84	A	158	LEU	0	-0.011	-0.020	30.210	-0.203	-0.203	0.000	0.000	0.000	0.000
85	A	159	SER	0	0.023	0.006	34.114	-0.057	-0.057	0.000	0.000	0.000	0.000
86	A	160	TYR	0	-0.066	-0.091	30.268	-0.059	-0.059	0.000	0.000	0.000	0.000
87	A	161	SER	0	-0.034	0.008	36.931	-0.168	-0.168	0.000	0.000	0.000	0.000
88	A	162	SER	0	-0.026	-0.027	36.470	0.115	0.115	0.000	0.000	0.000	0.000
89	A	170	THR	0	0.034	-0.007	34.354	-0.052	-0.052	0.000	0.000	0.000	0.000
90	A	171	GLN	0	0.026	0.012	36.109	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	172	ALA	0	-0.052	-0.027	36.531	-0.085	-0.085	0.000	0.000	0.000	0.000
92	A	173	VAL	0	0.000	0.018	33.605	0.021	0.021	0.000	0.000	0.000	0.000
93	A	174	ALA	0	0.019	0.026	36.652	-0.100	-0.100	0.000	0.000	0.000	0.000
94	A	175	VAL	0	0.006	-0.019	35.177	0.249	0.249	0.000	0.000	0.000	0.000
95	A	176	MET	0	-0.035	0.010	36.904	-0.317	-0.317	0.000	0.000	0.000	0.000
96	A	177	VAL	0	0.008	0.013	35.434	0.267	0.267	0.000	0.000	0.000	0.000
97	A	178	ALA	0	0.008	-0.002	36.902	-0.269	-0.269	0.000	0.000	0.000	0.000
98	A	179	THR	0	0.006	0.014	37.121	0.209	0.209	0.000	0.000	0.000	0.000
99	A	180	ARG	1	0.946	0.969	31.487	-9.024	-9.024	0.000	0.000	0.000	0.000
100	A	181	GLU	-1	-0.733	-0.872	38.747	7.392	7.392	0.000	0.000	0.000	0.000
101	A	182	GLY	0	-0.006	0.000	41.562	-0.163	-0.163	0.000	0.000	0.000	0.000
102	A	183	SER	0	-0.054	-0.016	42.506	-0.205	-0.205	0.000	0.000	0.000	0.000
103	A	184	ILE	0	0.010	-0.005	41.548	0.206	0.206	0.000	0.000	0.000	0.000
104	A	185	ARG	1	0.807	0.892	40.676	-7.426	-7.426	0.000	0.000	0.000	0.000
105	A	186	TYR	0	0.002	-0.016	40.632	0.132	0.132	0.000	0.000	0.000	0.000
106	A	187	TRP	0	0.010	0.007	38.471	-0.124	-0.124	0.000	0.000	0.000	0.000
107	A	188	PRO	0	-0.018	-0.004	40.718	0.136	0.136	0.000	0.000	0.000	0.000
108	A	189	SER	0	-0.015	-0.023	40.308	0.133	0.133	0.000	0.000	0.000	0.000
109	A	190	LEU	0	0.033	0.031	33.091	-0.051	-0.051	0.000	0.000	0.000	0.000
110	A	191	ALA	0	-0.067	-0.042	37.786	0.097	0.097	0.000	0.000	0.000	0.000
111	A	192	GLY	0	-0.039	-0.009	39.574	-0.049	-0.049	0.000	0.000	0.000	0.000
112	A	193	GLU	-1	-0.794	-0.915	36.938	8.218	8.218	0.000	0.000	0.000	0.000
113	A	194	ASP	-1	-0.885	-0.932	40.433	7.309	7.309	0.000	0.000	0.000	0.000
114	A	195	THR	0	-0.134	-0.068	43.367	-0.235	-0.235	0.000	0.000	0.000	0.000
115	A	196	TYR	0	0.004	-0.010	42.726	0.153	0.153	0.000	0.000	0.000	0.000
116	A	197	THR	0	-0.038	-0.021	44.750	-0.118	-0.118	0.000	0.000	0.000	0.000
117	A	198	GLU	-1	-0.810	-0.886	45.145	6.968	6.968	0.000	0.000	0.000	0.000
118	A	199	ALA	0	-0.045	-0.022	46.364	-0.151	-0.151	0.000	0.000	0.000	0.000
119	A	200	PHE	0	-0.012	-0.005	46.305	0.095	0.095	0.000	0.000	0.000	0.000
120	A	201	VAL	0	0.020	0.023	44.556	-0.126	-0.126	0.000	0.000	0.000	0.000
121	A	202	ASP	-1	-0.822	-0.892	47.109	6.161	6.161	0.000	0.000	0.000	0.000
122	A	203	SER	0	-0.144	-0.076	49.352	-0.133	-0.133	0.000	0.000	0.000	0.000
123	A	204	GLY	0	0.003	0.011	50.596	-0.100	-0.100	0.000	0.000	0.000	0.000
124	A	205	GLY	0	-0.024	-0.021	48.924	0.017	0.017	0.000	0.000	0.000	0.000
125	A	206	ASP	-1	-0.898	-0.965	47.107	6.396	6.396	0.000	0.000	0.000	0.000
126	A	207	LYS	1	0.894	0.965	44.092	-6.496	-6.496	0.000	0.000	0.000	0.000
127	A	208	THR	0	0.010	0.017	37.931	0.053	0.053	0.000	0.000	0.000	0.000
128	A	209	TYR	0	-0.041	-0.025	38.832	0.030	0.030	0.000	0.000	0.000	0.000
129	A	210	SER	0	0.030	0.008	34.046	0.068	0.068	0.000	0.000	0.000	0.000
130	A	211	PHE	0	0.049	0.027	29.984	0.138	0.138	0.000	0.000	0.000	0.000
131	A	212	LEU	0	-0.013	-0.003	34.086	-0.352	-0.352	0.000	0.000	0.000	0.000
132	A	213	THR	0	-0.026	-0.007	33.448	0.323	0.323	0.000	0.000	0.000	0.000
133	A	214	ALA	0	0.009	0.014	34.648	-0.261	-0.261	0.000	0.000	0.000	0.000
134	A	215	VAL	0	0.007	0.010	35.852	0.117	0.117	0.000	0.000	0.000	0.000
135	A	216	GLN	0	-0.016	0.003	38.367	0.086	0.086	0.000	0.000	0.000	0.000
136	A	217	GLY	0	0.062	0.024	40.742	-0.115	-0.115	0.000	0.000	0.000	0.000
137	A	218	GLY	0	-0.066	-0.022	40.936	-0.115	-0.115	0.000	0.000	0.000	0.000
138	A	219	SER	0	-0.031	0.007	41.570	-0.072	-0.072	0.000	0.000	0.000	0.000
139	A	220	PHE	0	0.031	-0.007	37.167	0.206	0.206	0.000	0.000	0.000	0.000
140	A	221	ILE	0	-0.009	-0.004	38.882	-0.232	-0.232	0.000	0.000	0.000	0.000
141	A	222	LEU	0	-0.005	0.015	38.429	0.230	0.230	0.000	0.000	0.000	0.000
142	A	223	SER	0	0.020	-0.003	37.040	-0.196	-0.196	0.000	0.000	0.000	0.000
143	A	224	SER	0	-0.050	-0.029	38.222	0.112	0.112	0.000	0.000	0.000	0.000
144	A	225	SER	0	0.071	0.024	37.706	-0.022	-0.022	0.000	0.000	0.000	0.000
145	A	226	GLY	0	0.057	0.030	38.681	0.040	0.040	0.000	0.000	0.000	0.000
146	A	227	SER	0	-0.028	-0.023	40.163	-0.171	-0.171	0.000	0.000	0.000	0.000
147	A	228	GLN	0	-0.022	-0.022	41.244	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	229	LEU	0	-0.036	-0.002	39.829	0.182	0.182	0.000	0.000	0.000	0.000
149	A	230	ILE	0	-0.011	-0.012	42.808	-0.213	-0.213	0.000	0.000	0.000	0.000
150	A	231	ARG	1	0.823	0.907	43.125	-6.773	-6.773	0.000	0.000	0.000	0.000
151	A	232	LEU	0	-0.014	-0.013	41.789	-0.168	-0.168	0.000	0.000	0.000	0.000
152	A	233	ILE	0	0.013	-0.021	44.114	0.132	0.132	0.000	0.000	0.000	0.000
153	A	234	PRO	0	-0.004	0.008	43.906	-0.159	-0.159	0.000	0.000	0.000	0.000
154	A	235	GLU	-1	-0.894	-0.951	47.117	5.876	5.876	0.000	0.000	0.000	0.000
155	A	236	SER	0	0.000	-0.015	50.448	0.017	0.017	0.000	0.000	0.000	0.000
156	A	237	SER	0	-0.094	-0.039	51.532	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	238	GLY	0	0.020	0.004	50.154	-0.046	-0.046	0.000	0.000	0.000	0.000
158	A	239	LYS	1	0.938	0.966	50.198	-5.490	-5.490	0.000	0.000	0.000	0.000
159	A	240	ILE	0	0.042	0.033	45.308	0.077	0.077	0.000	0.000	0.000	0.000
160	A	241	HIS	0	0.027	0.056	49.026	-0.024	-0.024	0.000	0.000	0.000	0.000
161	A	242	GLN	0	0.033	-0.012	47.956	0.196	0.196	0.000	0.000	0.000	0.000
162	A	243	HIS	1	0.722	0.842	48.017	-6.505	-6.505	0.000	0.000	0.000	0.000
163	A	244	ILE	0	0.034	0.021	47.410	0.136	0.136	0.000	0.000	0.000	0.000
164	A	245	LEU	0	-0.014	0.005	42.576	-0.088	-0.088	0.000	0.000	0.000	0.000
165	A	246	PRO	0	0.019	0.007	47.279	-0.074	-0.074	0.000	0.000	0.000	0.000
166	A	247	GLN	0	-0.042	-0.028	47.992	0.015	0.015	0.000	0.000	0.000	0.000
167	A	248	GLY	0	0.075	0.049	45.883	0.106	0.106	0.000	0.000	0.000	0.000
168	A	249	GLN	0	-0.022	-0.038	46.197	0.108	0.108	0.000	0.000	0.000	0.000
169	A	250	GLY	0	0.013	0.025	44.780	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	251	MET	0	-0.042	0.008	43.867	-0.021	-0.021	0.000	0.000	0.000	0.000
171	A	270	SER	0	-0.024	-0.039	46.262	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	271	ASP	-1	-0.825	-0.891	40.611	7.298	7.298	0.000	0.000	0.000	0.000
173	A	272	LEU	0	-0.037	-0.029	41.981	0.077	0.077	0.000	0.000	0.000	0.000
174	A	273	THR	0	-0.007	-0.003	36.803	0.052	0.052	0.000	0.000	0.000	0.000
175	A	274	LEU	0	-0.061	-0.030	35.540	0.066	0.066	0.000	0.000	0.000	0.000
176	A	275	SER	0	-0.041	-0.021	31.817	0.009	0.009	0.000	0.000	0.000	0.000
177	A	276	SER	0	-0.046	-0.016	30.151	0.154	0.154	0.000	0.000	0.000	0.000
178	A	277	VAL	0	0.006	-0.003	32.361	-0.330	-0.330	0.000	0.000	0.000	0.000
179	A	278	LEU	0	0.000	0.011	30.006	0.341	0.341	0.000	0.000	0.000	0.000
180	A	279	TRP	0	0.012	-0.001	32.575	-0.377	-0.377	0.000	0.000	0.000	0.000
181	A	280	ASP	-1	-0.790	-0.893	32.815	8.833	8.833	0.000	0.000	0.000	0.000
182	A	281	ARG	1	0.873	0.923	31.632	-9.293	-9.293	0.000	0.000	0.000	0.000
183	A	282	GLU	-1	-0.853	-0.930	33.717	8.560	8.560	0.000	0.000	0.000	0.000
184	A	283	ARG	1	0.845	0.927	33.118	-8.719	-8.719	0.000	0.000	0.000	0.000
185	A	284	SER	0	-0.019	-0.011	38.760	-0.144	-0.144	0.000	0.000	0.000	0.000
186	A	285	SER	0	-0.046	-0.032	37.935	-0.256	-0.256	0.000	0.000	0.000	0.000
187	A	286	PHE	0	0.002	0.001	36.478	0.225	0.225	0.000	0.000	0.000	0.000
188	A	287	TYR	0	-0.056	-0.079	35.371	-0.174	-0.174	0.000	0.000	0.000	0.000
189	A	288	SER	0	-0.017	-0.001	36.131	0.148	0.148	0.000	0.000	0.000	0.000
190	A	289	LEU	0	0.018	0.031	31.751	-0.150	-0.150	0.000	0.000	0.000	0.000
191	A	290	THR	0	0.025	-0.004	35.588	0.108	0.108	0.000	0.000	0.000	0.000
192	A	291	SER	0	-0.031	-0.025	36.490	0.086	0.086	0.000	0.000	0.000	0.000
193	A	292	SER	0	-0.013	-0.003	37.569	0.029	0.029	0.000	0.000	0.000	0.000
194	A	293	ASN	0	-0.073	-0.063	39.712	-0.035	-0.035	0.000	0.000	0.000	0.000
195	A	294	ILE	0	0.085	0.065	35.092	0.145	0.145	0.000	0.000	0.000	0.000
196	A	295	SER	0	-0.032	0.008	38.865	-0.295	-0.295	0.000	0.000	0.000	0.000
197	A	296	LYS	1	0.948	0.988	39.375	-7.225	-7.225	0.000	0.000	0.000	0.000
198	A	297	TRP	0	-0.048	-0.012	40.945	-0.164	-0.164	0.000	0.000	0.000	0.000
199	A	298	GLU	-1	-0.939	-0.970	41.694	6.830	6.830	0.000	0.000	0.000	0.000
200	A	299	LEU	0	-0.020	-0.022	41.301	-0.156	-0.156	0.000	0.000	0.000	0.000
201	A	300	ASP	-1	-0.793	-0.863	44.346	6.332	6.332	0.000	0.000	0.000	0.000
202	A	301	ASP	-1	-0.903	-0.967	44.979	6.875	6.875	0.000	0.000	0.000	0.000
203	A	302	SER	0	-0.106	-0.060	46.405	-0.033	-0.033	0.000	0.000	0.000	0.000
204	A	303	SER	0	-0.073	-0.049	47.927	-0.104	-0.104	0.000	0.000	0.000	0.000
205	A	304	GLU	-1	-0.729	-0.867	44.583	6.713	6.713	0.000	0.000	0.000	0.000
206	A	305	LYS	1	0.920	0.967	46.708	-6.203	-6.203	0.000	0.000	0.000	0.000
207	A	306	HIS	0	-0.015	-0.002	45.386	0.049	0.049	0.000	0.000	0.000	0.000
208	A	307	ALA	0	0.005	0.006	43.903	-0.112	-0.112	0.000	0.000	0.000	0.000
209	A	308	TYR	0	-0.018	-0.027	39.176	-0.119	-0.119	0.000	0.000	0.000	0.000
210	A	309	SER	0	0.009	-0.014	43.107	0.037	0.037	0.000	0.000	0.000	0.000
211	A	310	TRP	0	-0.069	-0.044	38.037	-0.130	-0.130	0.000	0.000	0.000	0.000
212	A	311	ASP	-1	-0.886	-0.964	41.461	7.062	7.062	0.000	0.000	0.000	0.000
213	A	312	ILE	0	0.058	0.019	35.748	-0.056	-0.056	0.000	0.000	0.000	0.000
214	A	313	ASN	0	0.055	0.052	38.717	0.275	0.275	0.000	0.000	0.000	0.000
215	A	314	ARG	1	0.876	0.935	39.724	-6.635	-6.635	0.000	0.000	0.000	0.000
216	A	315	ALA	0	-0.045	-0.031	39.723	-0.022	-0.022	0.000	0.000	0.000	0.000
217	A	316	LEU	0	0.020	0.001	34.266	0.020	0.020	0.000	0.000	0.000	0.000
218	A	317	LYS	1	0.974	1.013	36.513	-7.020	-7.020	0.000	0.000	0.000	0.000
219	A	318	GLU	-1	-0.760	-0.861	37.121	7.537	7.537	0.000	0.000	0.000	0.000
220	A	319	ASN	0	0.022	0.010	35.321	0.047	0.047	0.000	0.000	0.000	0.000
221	A	320	ILE	0	0.011	0.005	31.711	0.214	0.214	0.000	0.000	0.000	0.000
222	A	321	THR	0	-0.032	-0.048	33.091	0.151	0.151	0.000	0.000	0.000	0.000
223	A	322	ASP	-1	-0.947	-0.974	35.045	8.200	8.200	0.000	0.000	0.000	0.000
224	A	323	ALA	0	-0.033	-0.008	30.703	0.089	0.089	0.000	0.000	0.000	0.000
225	A	324	ILE	0	-0.051	-0.018	29.081	0.307	0.307	0.000	0.000	0.000	0.000
226	A	325	TRP	0	-0.039	-0.049	31.304	0.066	0.066	0.000	0.000	0.000	0.000
227	A	326	GLY	0	0.060	0.031	34.219	-0.191	-0.191	0.000	0.000	0.000	0.000
228	A	327	SER	0	-0.101	-0.050	34.430	-0.166	-0.166	0.000	0.000	0.000	0.000
229	A	328	GLU	-1	-0.945	-0.951	34.136	8.704	8.704	0.000	0.000	0.000	0.000
230	A	329	SER	0	-0.018	-0.028	36.980	-0.172	-0.172	0.000	0.000	0.000	0.000
231	A	330	ASN	0	-0.083	-0.047	38.754	-0.112	-0.112	0.000	0.000	0.000	0.000
232	A	331	TYR	0	0.050	0.018	37.342	0.022	0.022	0.000	0.000	0.000	0.000
233	A	332	GLU	-1	-0.895	-0.962	40.014	6.914	6.914	0.000	0.000	0.000	0.000
234	A	333	ALA	0	-0.099	-0.041	42.760	-0.071	-0.071	0.000	0.000	0.000	0.000
235	A	334	ILE	0	-0.012	-0.008	36.463	-0.040	-0.040	0.000	0.000	0.000	0.000
236	A	335	LYS	1	0.899	0.955	38.922	-7.070	-7.070	0.000	0.000	0.000	0.000
237	A	336	GLU	-1	-0.969	-0.971	39.978	6.912	6.912	0.000	0.000	0.000	0.000
238	A	337	GLY	0	-0.058	-0.031	40.337	-0.075	-0.075	0.000	0.000	0.000	0.000
239	A	338	VAL	0	-0.078	-0.031	34.844	0.187	0.187	0.000	0.000	0.000	0.000
240	A	339	ASN	0	-0.049	-0.013	34.828	-0.289	-0.289	0.000	0.000	0.000	0.000
241	A	340	ILE	0	0.028	-0.001	32.844	0.268	0.268	0.000	0.000	0.000	0.000
242	A	341	ARG	1	0.767	0.879	31.227	-8.631	-8.631	0.000	0.000	0.000	0.000
243	A	342	TYR	0	0.037	0.020	31.032	0.259	0.259	0.000	0.000	0.000	0.000
244	A	343	LEU	0	-0.006	-0.017	26.454	-0.120	-0.120	0.000	0.000	0.000	0.000
245	A	344	ASP	-1	-0.778	-0.914	25.912	10.922	10.922	0.000	0.000	0.000	0.000
246	A	345	LEU	0	-0.030	-0.007	28.598	-0.116	-0.116	0.000	0.000	0.000	0.000
247	A	346	LYS	1	0.871	0.946	24.909	-10.854	-10.854	0.000	0.000	0.000	0.000
248	A	347	GLN	0	-0.002	0.000	28.013	-0.226	-0.226	0.000	0.000	0.000	0.000
249	A	348	ASN	0	-0.013	-0.023	24.966	0.070	0.070	0.000	0.000	0.000	0.000
250	A	349	CYS	0	-0.027	-0.034	27.966	-0.235	-0.235	0.000	0.000	0.000	0.000
251	A	350	ASP	-1	-0.917	-0.956	28.224	9.956	9.956	0.000	0.000	0.000	0.000
252	A	351	GLY	0	0.000	0.013	30.721	-0.256	-0.256	0.000	0.000	0.000	0.000
253	A	352	LEU	0	-0.039	-0.017	30.640	0.311	0.311	0.000	0.000	0.000	0.000
254	A	353	VAL	0	0.014	-0.003	25.364	0.052	0.052	0.000	0.000	0.000	0.000
255	A	354	ILE	0	0.005	0.000	28.704	0.044	0.044	0.000	0.000	0.000	0.000
256	A	355	LEU	0	0.002	0.013	23.720	0.197	0.197	0.000	0.000	0.000	0.000
257	A	356	ALA	0	0.019	0.009	27.327	-0.305	-0.305	0.000	0.000	0.000	0.000
258	A	357	ALA	0	-0.015	-0.001	27.351	0.324	0.324	0.000	0.000	0.000	0.000
259	A	358	ALA	0	0.019	-0.004	28.602	-0.407	-0.407	0.000	0.000	0.000	0.000
260	A	359	TRP	0	0.007	-0.014	29.756	0.357	0.357	0.000	0.000	0.000	0.000
261	A	360	HIS	0	0.061	0.029	31.917	-0.469	-0.469	0.000	0.000	0.000	0.000
262	A	361	SER	0	0.004	-0.019	34.133	0.152	0.152	0.000	0.000	0.000	0.000
263	A	362	ALA	0	-0.039	-0.008	35.270	0.028	0.028	0.000	0.000	0.000	0.000
264	A	363	ASP	-1	-0.818	-0.870	32.027	8.831	8.831	0.000	0.000	0.000	0.000
265	A	364	ASN	0	-0.075	-0.042	32.466	0.204	0.204	0.000	0.000	0.000	0.000
266	A	365	PRO	0	-0.027	-0.011	27.477	-0.041	-0.041	0.000	0.000	0.000	0.000
267	A	366	CYS	0	-0.002	0.010	29.858	0.042	0.042	0.000	0.000	0.000	0.000
268	A	367	LEU	0	-0.026	-0.006	24.291	0.244	0.244	0.000	0.000	0.000	0.000
269	A	368	ILE	0	-0.036	-0.009	25.426	-0.418	-0.418	0.000	0.000	0.000	0.000
270	A	369	TYR	0	0.080	0.039	25.000	0.637	0.637	0.000	0.000	0.000	0.000
271	A	370	TYR	0	0.020	0.002	22.941	-0.415	-0.415	0.000	0.000	0.000	0.000
272	A	371	SER	0	0.005	0.012	24.278	0.372	0.372	0.000	0.000	0.000	0.000
273	A	372	LEU	0	-0.018	-0.015	21.858	-0.081	-0.081	0.000	0.000	0.000	0.000
274	A	373	ILE	0	-0.001	-0.009	26.290	-0.132	-0.132	0.000	0.000	0.000	0.000
275	A	374	THR	0	-0.036	-0.018	27.837	0.134	0.134	0.000	0.000	0.000	0.000
276	A	375	ILE	0	0.001	-0.013	30.689	-0.222	-0.222	0.000	0.000	0.000	0.000
277	A	376	GLU	-1	-0.860	-0.925	33.995	8.301	8.301	0.000	0.000	0.000	0.000
278	A	377	ASP	-1	-0.857	-0.909	36.255	7.591	7.591	0.000	0.000	0.000	0.000
279	A	378	ASN	0	0.013	-0.001	38.082	-0.008	-0.008	0.000	0.000	0.000	0.000
280	A	379	GLY	0	-0.047	-0.009	41.129	-0.170	-0.170	0.000	0.000	0.000	0.000
281	A	380	CYS	0	0.017	-0.014	42.965	0.112	0.112	0.000	0.000	0.000	0.000
282	A	381	GLN	0	-0.099	-0.039	44.300	-0.098	-0.098	0.000	0.000	0.000	0.000
283	A	382	MET	0	0.053	0.037	38.823	0.045	0.045	0.000	0.000	0.000	0.000
284	A	383	SER	0	-0.008	0.000	39.499	-0.148	-0.148	0.000	0.000	0.000	0.000
285	A	384	ASP	-1	-0.904	-0.950	40.660	6.994	6.994	0.000	0.000	0.000	0.000
286	A	385	ALA	0	-0.081	-0.042	36.791	0.086	0.086	0.000	0.000	0.000	0.000
287	A	386	VAL	0	0.021	0.022	33.854	0.084	0.084	0.000	0.000	0.000	0.000
288	A	387	THR	0	-0.054	-0.018	29.647	-0.051	-0.051	0.000	0.000	0.000	0.000
289	A	388	VAL	0	0.012	-0.005	29.325	0.087	0.087	0.000	0.000	0.000	0.000
290	A	389	GLU	-1	-0.908	-0.928	23.443	11.840	11.840	0.000	0.000	0.000	0.000
291	A	390	VAL	0	-0.013	-0.017	24.626	0.175	0.175	0.000	0.000	0.000	0.000
292	A	391	THR	0	-0.012	-0.011	20.161	0.572	0.572	0.000	0.000	0.000	0.000
293	A	392	GLN	0	-0.031	-0.037	14.590	0.127	0.127	0.000	0.000	0.000	0.000
294	A	393	TYR	0	-0.046	-0.013	18.293	0.379	0.379	0.000	0.000	0.000	0.000
295	A	394	ASN	0	0.024	-0.002	19.437	-0.816	-0.816	0.000	0.000	0.000	0.000
296	A	395	PRO	0	-0.020	0.010	20.733	0.068	0.068	0.000	0.000	0.000	0.000
297	A	396	PRO	0	0.025	-0.008	21.737	-0.419	-0.419	0.000	0.000	0.000	0.000
298	A	397	PHE	0	0.032	0.013	25.015	0.111	0.111	0.000	0.000	0.000	0.000
299	A	398	GLN	0	-0.076	-0.028	25.306	0.148	0.148	0.000	0.000	0.000	0.000
300	A	399	SER	0	0.006	-0.026	28.756	-0.350	-0.350	0.000	0.000	0.000	0.000
301	A	400	GLU	-1	-0.781	-0.890	29.689	8.747	8.747	0.000	0.000	0.000	0.000
302	A	401	ASP	-1	-0.890	-0.926	30.768	8.877	8.877	0.000	0.000	0.000	0.000
303	A	402	LEU	0	-0.080	-0.048	25.503	0.193	0.193	0.000	0.000	0.000	0.000
304	A	403	ILE	0	-0.064	-0.011	25.675	0.473	0.473	0.000	0.000	0.000	0.000
305	A	404	LEU	0	0.018	0.028	23.949	-0.150	-0.150	0.000	0.000	0.000	0.000
306	A	405	CYS	0	-0.092	-0.060	21.625	0.709	0.709	0.000	0.000	0.000	0.000
307	A	406	GLN	0	-0.008	0.021	21.544	-0.248	-0.248	0.000	0.000	0.000	0.000
308	A	407	LEU	0	0.003	0.006	21.298	0.645	0.645	0.000	0.000	0.000	0.000
309	A	408	THR	0	-0.036	-0.015	18.322	-0.493	-0.493	0.000	0.000	0.000	0.000
310	A	409	VAL	0	0.035	-0.008	20.723	0.334	0.334	0.000	0.000	0.000	0.000
311	A	410	PRO	0	-0.010	0.010	17.904	-0.361	-0.361	0.000	0.000	0.000	0.000
312	A	411	ASN	0	0.003	0.004	20.376	-0.843	-0.843	0.000	0.000	0.000	0.000
313	A	412	PHE	0	0.034	0.032	22.239	0.013	0.013	0.000	0.000	0.000	0.000
314	A	413	SER	0	-0.011	-0.016	24.568	-0.323	-0.323	0.000	0.000	0.000	0.000
315	A	414	ASN	0	0.045	0.053	18.324	-0.448	-0.448	0.000	0.000	0.000	0.000
316	A	415	GLN	0	0.034	0.005	22.427	0.241	0.241	0.000	0.000	0.000	0.000
317	A	416	THR	0	0.004	0.015	16.591	0.418	0.418	0.000	0.000	0.000	0.000
318	A	417	ALA	0	0.003	0.020	19.292	-0.324	-0.324	0.000	0.000	0.000	0.000
319	A	418	TYR	0	0.014	-0.002	13.502	0.425	0.425	0.000	0.000	0.000	0.000
320	A	419	LEU	0	0.042	0.014	17.564	-0.641	-0.641	0.000	0.000	0.000	0.000
321	A	420	TYR	0	-0.022	-0.005	16.704	1.141	1.141	0.000	0.000	0.000	0.000
322	A	421	ASN	0	0.084	0.046	16.913	-0.146	-0.146	0.000	0.000	0.000	0.000
323	A	422	GLU	-1	-0.880	-0.952	17.374	13.514	13.514	0.000	0.000	0.000	0.000
324	A	423	SER	0	-0.030	-0.016	14.794	0.664	0.664	0.000	0.000	0.000	0.000
325	A	424	ALA	0	-0.046	-0.029	12.341	1.558	1.558	0.000	0.000	0.000	0.000
326	A	425	VAL	0	0.047	0.026	12.096	-1.233	-1.233	0.000	0.000	0.000	0.000
327	A	426	TYR	0	-0.006	-0.023	12.420	1.670	1.670	0.000	0.000	0.000	0.000
328	A	427	VAL	0	-0.023	-0.005	11.576	-0.897	-0.897	0.000	0.000	0.000	0.000
329	A	428	CYS	0	-0.013	-0.008	14.564	0.076	0.076	0.000	0.000	0.000	0.000
330	A	429	SER	0	-0.007	-0.007	17.991	-0.007	-0.007	0.000	0.000	0.000	0.000
331	A	430	THR	0	0.060	0.017	20.532	-0.112	-0.112	0.000	0.000	0.000	0.000
332	A	431	GLY	0	0.022	0.012	24.184	0.112	0.112	0.000	0.000	0.000	0.000
333	A	432	THR	0	-0.054	-0.042	26.894	0.008	0.008	0.000	0.000	0.000	0.000
334	A	433	GLY	0	0.132	0.075	23.197	0.052	0.052	0.000	0.000	0.000	0.000
335	A	434	LYS	1	0.850	0.937	22.483	-9.852	-9.852	0.000	0.000	0.000	0.000
336	A	435	PHE	0	-0.048	-0.046	22.492	0.095	0.095	0.000	0.000	0.000	0.000
337	A	436	SER	0	-0.045	-0.022	19.527	0.189	0.189	0.000	0.000	0.000	0.000
338	A	437	LEU	0	-0.012	0.005	14.199	0.191	0.191	0.000	0.000	0.000	0.000
339	A	438	PRO	0	0.010	0.007	12.255	-0.559	-0.559	0.000	0.000	0.000	0.000
340	A	439	GLN	0	0.026	0.028	13.382	0.253	0.253	0.000	0.000	0.000	0.000
341	A	440	GLU	-1	-0.728	-0.823	7.072	31.106	31.106	0.000	0.000	0.000	0.000
342	A	441	LYS	1	0.924	0.986	11.055	-20.488	-20.488	0.000	0.000	0.000	0.000
343	A	442	ILE	0	0.002	0.004	6.996	1.845	1.845	0.000	0.000	0.000	0.000
344	A	443	VAL	0	-0.053	-0.039	7.559	-2.276	-2.276	0.000	0.000	0.000	0.000
345	A	444	PHE	0	0.033	0.015	8.002	2.334	2.334	0.000	0.000	0.000	0.000
346	A	445	ASN	0	0.035	-0.001	10.604	-0.076	-0.076	0.000	0.000	0.000	0.000
347	A	446	ALA	0	-0.015	0.005	9.606	-1.051	-1.051	0.000	0.000	0.000	0.000
348	A	447	GLN	0	-0.038	-0.039	11.623	0.695	0.695	0.000	0.000	0.000	0.000
349	A	448	GLY	0	0.043	0.035	14.227	-0.201	-0.201	0.000	0.000	0.000	0.000
350	A	449	ASP	-1	-0.846	-0.917	11.091	21.400	21.400	0.000	0.000	0.000	0.000
351	A	450	SER	0	-0.051	-0.033	14.217	-0.951	-0.951	0.000	0.000	0.000	0.000
352	A	451	VAL	0	-0.026	0.002	13.924	0.482	0.482	0.000	0.000	0.000	0.000
353	A	452	LEU	0	-0.006	-0.011	16.122	-0.772	-0.772	0.000	0.000	0.000	0.000
354	A	453	GLY	0	0.020	0.002	18.453	-0.866	-0.866	0.000	0.000	0.000	0.000
355	A	454	ALA	0	-0.015	-0.016	17.976	1.010	1.010	0.000	0.000	0.000	0.000
356	A	455	GLY	0	0.014	0.018	19.006	-0.799	-0.799	0.000	0.000	0.000	0.000
357	A	456	ALA	0	-0.003	0.007	19.142	0.772	0.772	0.000	0.000	0.000	0.000
358	A	457	CYS	0	0.004	0.013	19.824	-0.663	-0.663	0.000	0.000	0.000	0.000
359	A	458	GLY	0	0.013	0.001	20.381	0.487	0.487	0.000	0.000	0.000	0.000
360	A	459	GLY	0	0.015	0.016	21.389	0.144	0.144	0.000	0.000	0.000	0.000
361	A	460	VAL	0	-0.083	-0.030	15.400	0.591	0.591	0.000	0.000	0.000	0.000
362	A	461	PRO	0	0.047	0.017	14.416	-0.529	-0.529	0.000	0.000	0.000	0.000
363	A	462	ILE	0	-0.046	-0.022	14.775	1.125	1.125	0.000	0.000	0.000	0.000
364	A	463	ILE	0	0.012	-0.006	13.159	-0.752	-0.752	0.000	0.000	0.000	0.000
365	A	464	PHE	0	0.015	-0.021	15.230	0.499	0.499	0.000	0.000	0.000	0.000
366	A	465	SER	0	-0.011	-0.001	12.652	-0.362	-0.362	0.000	0.000	0.000	0.000
367	A	466	ARG	1	0.964	0.980	14.883	-14.372	-14.372	0.000	0.000	0.000	0.000
368	A	467	ASN	0	-0.031	-0.015	12.337	-1.527	-1.527	0.000	0.000	0.000	0.000
369	A	468	SER	0	-0.057	-0.033	10.818	1.054	1.054	0.000	0.000	0.000	0.000
370	A	469	GLY	0	-0.017	0.009	13.061	0.013	0.013	0.000	0.000	0.000	0.000
371	A	470	LEU	0	-0.016	0.005	15.221	0.112	0.112	0.000	0.000	0.000	0.000
372	A	471	VAL	0	0.007	0.013	10.083	0.828	0.828	0.000	0.000	0.000	0.000
373	A	472	SER	0	-0.038	-0.007	12.048	-1.179	-1.179	0.000	0.000	0.000	0.000
374	A	473	ILE	0	0.003	0.008	9.204	2.171	2.171	0.000	0.000	0.000	0.000
375	A	474	THR	0	-0.030	-0.019	9.655	-1.866	-1.866	0.000	0.000	0.000	0.000
376	A	475	SER	0	0.013	-0.002	9.172	2.174	2.174	0.000	0.000	0.000	0.000
377	A	476	ARG	1	0.872	0.942	2.285	-49.076	-48.598	1.177	-0.548	-1.107	0.001
378	A	477	GLU	-1	-1.004	-0.986	9.842	21.898	21.898	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:75:GLU)