FMO DATABASE

FMODB ID: 2289R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6134946.279816
FMO2-HF: Nuclear repulsion	5988719.723283
FMO2-HF: Total energy	-146226.556533
FMO2-MP2: Total energy	-146651.087278

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.
169.484	172	0.957	-1.398	-2.076	0.002

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 : -0.995

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	-0.021	-0.018	3.402	5.170	6.945	0.097	-0.924	-0.949	0.000
4	A	78	ASN	0	-0.049	-0.048	5.920	0.427	0.427	0.000	0.000	0.000	0.000
5	A	79	TYR	0	-0.007	-0.031	5.977	-2.285	-2.285	0.000	0.000	0.000	0.000
6	A	80	ASP	-1	-0.841	-0.882	4.189	41.576	41.666	0.000	-0.033	-0.057	0.000
7	A	81	VAL	0	-0.011	-0.018	4.810	-4.273	-4.273	0.000	0.000	0.000	0.000
8	A	82	LYS	1	0.828	0.905	6.222	-24.876	-24.876	0.000	0.000	0.000	0.000
9	A	83	THR	0	0.048	0.020	8.606	-1.261	-1.261	0.000	0.000	0.000	0.000
10	A	84	PHE	0	-0.028	-0.013	12.019	-0.179	-0.179	0.000	0.000	0.000	0.000
11	A	85	GLY	0	-0.001	0.005	15.049	-0.811	-0.811	0.000	0.000	0.000	0.000
12	A	86	SER	0	-0.069	-0.053	16.985	0.690	0.690	0.000	0.000	0.000	0.000
13	A	87	SER	0	-0.016	-0.022	18.886	0.365	0.365	0.000	0.000	0.000	0.000
14	A	88	LEU	0	0.023	0.031	18.166	-0.677	-0.677	0.000	0.000	0.000	0.000
15	A	89	PRO	0	0.014	-0.001	21.301	-0.196	-0.196	0.000	0.000	0.000	0.000
16	A	90	VAL	0	0.012	0.008	24.596	0.185	0.185	0.000	0.000	0.000	0.000
17	A	91	LYS	1	0.949	0.962	25.897	-9.081	-9.081	0.000	0.000	0.000	0.000
18	A	92	VAL	0	-0.005	0.009	21.779	-0.045	-0.045	0.000	0.000	0.000	0.000
19	A	93	MET	0	0.003	0.005	18.404	0.471	0.471	0.000	0.000	0.000	0.000
20	A	94	GLU	-1	-0.939	-0.966	22.603	10.719	10.719	0.000	0.000	0.000	0.000
21	A	95	ALA	0	-0.018	-0.021	25.024	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	96	LEU	0	0.004	-0.005	18.143	-0.093	-0.093	0.000	0.000	0.000	0.000
23	A	97	THR	0	-0.076	-0.051	21.758	0.361	0.361	0.000	0.000	0.000	0.000
24	A	98	LEU	0	-0.065	-0.028	22.644	-0.189	-0.189	0.000	0.000	0.000	0.000
25	A	99	ALA	0	-0.027	0.001	22.751	-0.379	-0.379	0.000	0.000	0.000	0.000
26	A	100	GLU	-1	-0.922	-0.961	23.004	11.137	11.137	0.000	0.000	0.000	0.000
27	A	101	DVA	0	-0.077	-0.054	20.177	0.212	0.212	0.000	0.000	0.000	0.000
28	A	102	ASP	-1	-0.867	-0.921	23.616	10.857	10.857	0.000	0.000	0.000	0.000
29	A	103	ASP	-1	-0.851	-0.902	25.410	10.443	10.443	0.000	0.000	0.000	0.000
30	A	104	GLN	0	-0.002	-0.006	24.696	0.639	0.639	0.000	0.000	0.000	0.000
31	A	105	LEU	0	-0.042	-0.013	22.044	-0.305	-0.305	0.000	0.000	0.000	0.000
32	A	106	THR	0	0.045	0.025	23.825	0.107	0.107	0.000	0.000	0.000	0.000
33	A	107	ILE	0	-0.055	-0.036	20.908	-0.210	-0.210	0.000	0.000	0.000	0.000
34	A	108	ASN	0	-0.005	0.013	24.215	0.373	0.373	0.000	0.000	0.000	0.000
35	A	109	ILE	0	-0.011	-0.019	19.628	0.077	0.077	0.000	0.000	0.000	0.000
36	A	110	ASP	-1	-0.791	-0.857	23.771	10.075	10.075	0.000	0.000	0.000	0.000
37	A	111	GLU	-1	-0.783	-0.914	24.209	12.294	12.294	0.000	0.000	0.000	0.000
38	A	112	GLY	0	-0.029	-0.003	26.160	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	113	GLY	0	-0.047	-0.041	24.581	-0.084	-0.084	0.000	0.000	0.000	0.000
40	A	114	TRP	0	-0.039	-0.024	25.619	-0.081	-0.081	0.000	0.000	0.000	0.000
41	A	115	ALA	0	0.029	0.025	23.452	0.211	0.211	0.000	0.000	0.000	0.000
42	A	116	CYS	0	-0.016	-0.004	25.475	-0.450	-0.450	0.000	0.000	0.000	0.000
43	A	117	LEU	0	0.013	0.013	23.188	0.179	0.179	0.000	0.000	0.000	0.000
44	A	118	VAL	0	0.018	0.013	26.169	-0.354	-0.354	0.000	0.000	0.000	0.000
45	A	119	CYS	0	-0.032	-0.020	26.931	0.344	0.344	0.000	0.000	0.000	0.000
46	A	120	LYS	1	0.886	0.908	28.737	-10.643	-10.643	0.000	0.000	0.000	0.000
47	A	121	GLU	-1	-0.864	-0.910	31.599	8.080	8.080	0.000	0.000	0.000	0.000
48	A	122	LYS	1	0.840	0.918	29.734	-9.995	-9.995	0.000	0.000	0.000	0.000
49	A	123	LEU	0	0.020	0.010	29.915	0.314	0.314	0.000	0.000	0.000	0.000
50	A	124	ILE	0	-0.029	-0.013	27.466	-0.204	-0.204	0.000	0.000	0.000	0.000
51	A	125	ILE	0	0.030	0.009	28.064	0.321	0.321	0.000	0.000	0.000	0.000
52	A	126	TRP	0	-0.017	-0.027	21.390	-0.286	-0.286	0.000	0.000	0.000	0.000
53	A	127	LYS	1	0.843	0.932	26.872	-10.682	-10.682	0.000	0.000	0.000	0.000
54	A	128	ILE	0	0.028	0.012	20.722	0.267	0.267	0.000	0.000	0.000	0.000
55	A	129	ALA	0	0.029	0.021	22.275	-0.184	-0.184	0.000	0.000	0.000	0.000
56	A	130	LEU	0	0.021	0.002	20.840	0.530	0.530	0.000	0.000	0.000	0.000
57	A	131	SER	0	-0.029	-0.010	21.732	0.185	0.185	0.000	0.000	0.000	0.000
58	A	132	PRO	0	0.052	0.031	22.020	-0.264	-0.264	0.000	0.000	0.000	0.000
59	A	133	ILE	0	-0.065	-0.029	23.916	-0.418	-0.418	0.000	0.000	0.000	0.000
60	A	134	THR	0	0.088	0.030	27.710	-0.203	-0.203	0.000	0.000	0.000	0.000
61	A	135	LYS	1	0.936	0.965	29.529	-9.022	-9.022	0.000	0.000	0.000	0.000
62	A	136	LEU	0	-0.036	-0.018	28.704	-0.297	-0.297	0.000	0.000	0.000	0.000
63	A	137	SER	0	-0.024	0.006	27.802	0.219	0.219	0.000	0.000	0.000	0.000
64	A	138	VAL	0	-0.006	-0.009	28.718	-0.403	-0.403	0.000	0.000	0.000	0.000
65	A	139	CYS	0	-0.032	-0.015	28.154	0.371	0.371	0.000	0.000	0.000	0.000
66	A	140	LYS	1	0.747	0.878	30.071	-8.562	-8.562	0.000	0.000	0.000	0.000
67	A	141	GLU	-1	-0.822	-0.904	31.601	9.747	9.747	0.000	0.000	0.000	0.000
68	A	142	LEU	0	-0.018	0.001	33.613	-0.264	-0.264	0.000	0.000	0.000	0.000
69	A	143	GLN	0	0.007	-0.007	35.328	0.312	0.312	0.000	0.000	0.000	0.000
70	A	144	LEU	0	0.007	0.010	33.375	-0.156	-0.156	0.000	0.000	0.000	0.000
71	A	145	PRO	0	-0.008	0.006	37.834	-0.161	-0.161	0.000	0.000	0.000	0.000
72	A	146	PRO	0	-0.005	-0.010	39.883	0.152	0.152	0.000	0.000	0.000	0.000
73	A	147	SER	0	-0.038	-0.054	38.843	-0.056	-0.056	0.000	0.000	0.000	0.000
74	A	148	ASP	-1	-0.918	-0.949	39.756	7.218	7.218	0.000	0.000	0.000	0.000
75	A	149	PHE	0	-0.078	-0.037	36.586	0.153	0.153	0.000	0.000	0.000	0.000
76	A	150	HIS	0	-0.014	-0.001	31.327	0.228	0.228	0.000	0.000	0.000	0.000
77	A	151	TRP	0	0.016	-0.002	33.155	0.093	0.093	0.000	0.000	0.000	0.000
78	A	152	SER	0	-0.034	-0.040	29.839	0.163	0.163	0.000	0.000	0.000	0.000
79	A	153	ALA	0	0.017	0.002	26.893	-0.229	-0.229	0.000	0.000	0.000	0.000
80	A	154	ASP	-1	-0.765	-0.850	29.016	9.790	9.790	0.000	0.000	0.000	0.000
81	A	155	LEU	0	-0.028	-0.004	30.212	-0.308	-0.308	0.000	0.000	0.000	0.000
82	A	156	VAL	0	-0.030	-0.016	30.901	-0.274	-0.274	0.000	0.000	0.000	0.000
83	A	157	ALA	0	0.007	0.010	31.456	0.273	0.273	0.000	0.000	0.000	0.000
84	A	158	LEU	0	0.004	0.003	29.805	-0.234	-0.234	0.000	0.000	0.000	0.000
85	A	159	SER	0	0.029	0.005	33.554	-0.041	-0.041	0.000	0.000	0.000	0.000
86	A	160	TYR	0	-0.050	-0.053	29.895	-0.088	-0.088	0.000	0.000	0.000	0.000
87	A	161	SER	0	-0.009	0.007	36.710	-0.188	-0.188	0.000	0.000	0.000	0.000
88	A	162	SER	0	-0.051	-0.028	36.976	0.298	0.298	0.000	0.000	0.000	0.000
89	A	170	THR	0	0.004	-0.011	34.727	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	171	GLN	0	0.048	0.034	36.085	0.011	0.011	0.000	0.000	0.000	0.000
91	A	172	ALA	0	-0.027	-0.004	36.390	-0.136	-0.136	0.000	0.000	0.000	0.000
92	A	173	VAL	0	0.015	0.010	33.333	0.045	0.045	0.000	0.000	0.000	0.000
93	A	174	ALA	0	0.011	0.026	36.420	-0.089	-0.089	0.000	0.000	0.000	0.000
94	A	175	VAL	0	-0.006	-0.022	34.612	0.275	0.275	0.000	0.000	0.000	0.000
95	A	176	MET	0	-0.052	-0.004	36.428	-0.352	-0.352	0.000	0.000	0.000	0.000
96	A	177	VAL	0	0.003	0.005	34.960	0.280	0.280	0.000	0.000	0.000	0.000
97	A	178	ALA	0	0.014	0.011	36.673	-0.278	-0.278	0.000	0.000	0.000	0.000
98	A	179	THR	0	-0.043	-0.046	36.900	0.199	0.199	0.000	0.000	0.000	0.000
99	A	180	ARG	1	0.854	0.916	31.354	-9.140	-9.140	0.000	0.000	0.000	0.000
100	A	181	GLU	-1	-0.709	-0.809	38.382	7.443	7.443	0.000	0.000	0.000	0.000
101	A	182	GLY	0	0.016	0.008	41.384	-0.167	-0.167	0.000	0.000	0.000	0.000
102	A	183	SER	0	-0.035	-0.015	42.409	-0.192	-0.192	0.000	0.000	0.000	0.000
103	A	184	ILE	0	-0.015	-0.012	41.473	0.199	0.199	0.000	0.000	0.000	0.000
104	A	185	ARG	1	0.796	0.881	40.297	-7.524	-7.524	0.000	0.000	0.000	0.000
105	A	186	TYR	0	0.043	0.007	40.219	0.147	0.147	0.000	0.000	0.000	0.000
106	A	187	TRP	0	0.013	-0.008	38.109	-0.131	-0.131	0.000	0.000	0.000	0.000
107	A	188	PRO	0	-0.010	-0.012	40.580	0.126	0.126	0.000	0.000	0.000	0.000
108	A	189	SER	0	-0.027	-0.037	40.036	0.099	0.099	0.000	0.000	0.000	0.000
109	A	190	LEU	0	0.039	0.032	32.611	-0.061	-0.061	0.000	0.000	0.000	0.000
110	A	191	ALA	0	-0.054	-0.039	37.121	0.132	0.132	0.000	0.000	0.000	0.000
111	A	192	GLY	0	0.002	0.002	39.240	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	193	GLU	-1	-0.745	-0.860	35.897	8.410	8.410	0.000	0.000	0.000	0.000
113	A	194	ASP	-1	-0.894	-0.936	39.794	7.267	7.267	0.000	0.000	0.000	0.000
114	A	195	THR	0	-0.125	-0.060	42.902	-0.218	-0.218	0.000	0.000	0.000	0.000
115	A	196	TYR	0	-0.010	-0.007	42.386	0.138	0.138	0.000	0.000	0.000	0.000
116	A	197	THR	0	-0.068	-0.035	44.396	-0.137	-0.137	0.000	0.000	0.000	0.000
117	A	198	GLU	-1	-0.785	-0.890	44.354	7.112	7.112	0.000	0.000	0.000	0.000
118	A	199	ALA	0	-0.050	-0.019	45.901	-0.170	-0.170	0.000	0.000	0.000	0.000
119	A	200	PHE	0	0.003	0.009	45.939	0.088	0.088	0.000	0.000	0.000	0.000
120	A	201	VAL	0	0.022	0.020	43.853	-0.105	-0.105	0.000	0.000	0.000	0.000
121	A	202	ASP	-1	-0.752	-0.848	46.868	6.223	6.223	0.000	0.000	0.000	0.000
122	A	203	SER	0	-0.126	-0.071	49.097	-0.152	-0.152	0.000	0.000	0.000	0.000
123	A	204	GLY	0	-0.006	0.005	50.177	-0.117	-0.117	0.000	0.000	0.000	0.000
124	A	205	GLY	0	-0.009	-0.007	47.892	0.062	0.062	0.000	0.000	0.000	0.000
125	A	206	ASP	-1	-0.906	-0.939	47.204	6.344	6.344	0.000	0.000	0.000	0.000
126	A	207	LYS	1	0.816	0.896	43.953	-6.290	-6.290	0.000	0.000	0.000	0.000
127	A	208	THR	0	-0.009	-0.013	37.800	0.049	0.049	0.000	0.000	0.000	0.000
128	A	209	TYR	0	-0.041	-0.025	38.513	0.009	0.009	0.000	0.000	0.000	0.000
129	A	210	SER	0	0.025	0.015	33.872	0.081	0.081	0.000	0.000	0.000	0.000
130	A	211	PHE	0	0.036	0.012	29.896	0.239	0.239	0.000	0.000	0.000	0.000
131	A	212	LEU	0	-0.022	0.000	33.681	-0.356	-0.356	0.000	0.000	0.000	0.000
132	A	213	THR	0	-0.052	-0.023	33.004	0.320	0.320	0.000	0.000	0.000	0.000
133	A	214	ALA	0	0.028	0.015	34.217	-0.272	-0.272	0.000	0.000	0.000	0.000
134	A	215	VAL	0	-0.026	-0.015	35.440	0.136	0.136	0.000	0.000	0.000	0.000
135	A	216	GLN	0	0.013	0.007	38.106	0.053	0.053	0.000	0.000	0.000	0.000
136	A	217	GLY	0	0.043	0.027	40.575	-0.080	-0.080	0.000	0.000	0.000	0.000
137	A	218	GLY	0	-0.067	-0.026	40.641	-0.088	-0.088	0.000	0.000	0.000	0.000
138	A	219	SER	0	-0.069	-0.022	40.953	-0.069	-0.069	0.000	0.000	0.000	0.000
139	A	220	PHE	0	0.044	0.002	36.488	0.203	0.203	0.000	0.000	0.000	0.000
140	A	221	ILE	0	-0.006	0.006	38.372	-0.253	-0.253	0.000	0.000	0.000	0.000
141	A	222	LEU	0	-0.003	0.013	37.815	0.248	0.248	0.000	0.000	0.000	0.000
142	A	223	SER	0	0.018	-0.004	36.686	-0.199	-0.199	0.000	0.000	0.000	0.000
143	A	224	SER	0	-0.030	-0.013	37.804	0.144	0.144	0.000	0.000	0.000	0.000
144	A	225	SER	0	0.059	0.016	37.386	0.022	0.022	0.000	0.000	0.000	0.000
145	A	226	GLY	0	0.040	0.017	38.402	0.063	0.063	0.000	0.000	0.000	0.000
146	A	227	SER	0	-0.018	-0.029	39.957	-0.253	-0.253	0.000	0.000	0.000	0.000
147	A	228	GLN	0	-0.017	0.000	41.106	0.016	0.016	0.000	0.000	0.000	0.000
148	A	229	LEU	0	-0.018	0.000	39.313	0.196	0.196	0.000	0.000	0.000	0.000
149	A	230	ILE	0	-0.013	-0.016	42.211	-0.217	-0.217	0.000	0.000	0.000	0.000
150	A	231	ARG	1	0.795	0.894	42.573	-6.786	-6.786	0.000	0.000	0.000	0.000
151	A	232	LEU	0	-0.019	-0.020	41.253	-0.184	-0.184	0.000	0.000	0.000	0.000
152	A	233	ILE	0	0.023	-0.004	43.262	0.145	0.145	0.000	0.000	0.000	0.000
153	A	234	PRO	0	0.008	0.009	43.236	-0.169	-0.169	0.000	0.000	0.000	0.000
154	A	235	GLU	-1	-0.787	-0.850	46.423	5.769	5.769	0.000	0.000	0.000	0.000
155	A	236	SER	0	-0.015	-0.020	49.587	0.041	0.041	0.000	0.000	0.000	0.000
156	A	237	SER	0	-0.079	-0.067	51.050	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	238	GLY	0	0.023	0.018	49.498	-0.059	-0.059	0.000	0.000	0.000	0.000
158	A	239	LYS	1	0.819	0.900	49.375	-5.638	-5.638	0.000	0.000	0.000	0.000
159	A	240	ILE	0	0.045	0.019	44.541	0.078	0.078	0.000	0.000	0.000	0.000
160	A	241	HIS	0	0.008	0.037	48.408	-0.035	-0.035	0.000	0.000	0.000	0.000
161	A	242	GLN	0	0.011	-0.015	47.444	0.209	0.209	0.000	0.000	0.000	0.000
162	A	243	HIS	1	0.715	0.830	47.321	-6.559	-6.559	0.000	0.000	0.000	0.000
163	A	244	ILE	0	0.034	0.024	46.911	0.127	0.127	0.000	0.000	0.000	0.000
164	A	245	LEU	0	0.023	0.021	41.774	-0.105	-0.105	0.000	0.000	0.000	0.000
165	A	246	PRO	0	0.001	0.014	46.477	-0.075	-0.075	0.000	0.000	0.000	0.000
166	A	247	GLN	0	-0.015	-0.018	47.652	0.010	0.010	0.000	0.000	0.000	0.000
167	A	248	GLY	0	0.019	0.024	45.069	0.072	0.072	0.000	0.000	0.000	0.000
168	A	249	GLN	0	-0.018	-0.041	45.640	0.067	0.067	0.000	0.000	0.000	0.000
169	A	250	GLY	0	0.042	0.039	44.514	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	251	MET	0	-0.072	-0.006	43.182	-0.058	-0.058	0.000	0.000	0.000	0.000
171	A	270	SER	0	-0.031	-0.034	45.849	0.004	0.004	0.000	0.000	0.000	0.000
172	A	271	ASP	-1	-0.758	-0.828	40.126	7.403	7.403	0.000	0.000	0.000	0.000
173	A	272	LEU	0	-0.029	-0.012	41.417	0.022	0.022	0.000	0.000	0.000	0.000
174	A	273	THR	0	0.012	-0.004	36.581	0.049	0.049	0.000	0.000	0.000	0.000
175	A	274	LEU	0	-0.084	-0.041	35.347	0.082	0.082	0.000	0.000	0.000	0.000
176	A	275	SER	0	-0.039	-0.020	31.643	0.008	0.008	0.000	0.000	0.000	0.000
177	A	276	SER	0	-0.049	-0.045	29.382	0.159	0.159	0.000	0.000	0.000	0.000
178	A	277	VAL	0	0.001	-0.003	31.672	-0.330	-0.330	0.000	0.000	0.000	0.000
179	A	278	LEU	0	-0.009	0.011	29.378	0.339	0.339	0.000	0.000	0.000	0.000
180	A	279	TRP	0	0.030	0.000	32.091	-0.409	-0.409	0.000	0.000	0.000	0.000
181	A	280	ASP	-1	-0.745	-0.820	32.666	8.957	8.957	0.000	0.000	0.000	0.000
182	A	281	ARG	1	0.834	0.871	31.927	-9.361	-9.361	0.000	0.000	0.000	0.000
183	A	282	GLU	-1	-0.832	-0.890	32.964	8.822	8.822	0.000	0.000	0.000	0.000
184	A	283	ARG	1	0.792	0.865	32.606	-8.845	-8.845	0.000	0.000	0.000	0.000
185	A	284	SER	0	-0.013	-0.001	38.351	-0.114	-0.114	0.000	0.000	0.000	0.000
186	A	285	SER	0	-0.021	-0.009	37.602	-0.254	-0.254	0.000	0.000	0.000	0.000
187	A	286	PHE	0	0.000	-0.002	35.946	0.250	0.250	0.000	0.000	0.000	0.000
188	A	287	TYR	0	-0.024	-0.048	34.817	-0.199	-0.199	0.000	0.000	0.000	0.000
189	A	288	SER	0	0.007	-0.005	35.680	0.089	0.089	0.000	0.000	0.000	0.000
190	A	289	LEU	0	-0.011	0.013	31.345	-0.211	-0.211	0.000	0.000	0.000	0.000
191	A	290	THR	0	-0.012	-0.014	35.106	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	291	SER	0	-0.020	-0.040	36.065	0.092	0.092	0.000	0.000	0.000	0.000
193	A	292	SER	0	-0.030	-0.030	37.084	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	293	ASN	0	-0.042	-0.027	39.322	-0.049	-0.049	0.000	0.000	0.000	0.000
195	A	294	ILE	0	0.065	0.048	34.108	0.166	0.166	0.000	0.000	0.000	0.000
196	A	295	SER	0	-0.016	0.003	38.149	-0.284	-0.284	0.000	0.000	0.000	0.000
197	A	296	LYS	1	0.855	0.931	38.945	-7.406	-7.406	0.000	0.000	0.000	0.000
198	A	297	TRP	0	-0.040	-0.044	40.588	-0.176	-0.176	0.000	0.000	0.000	0.000
199	A	298	GLU	-1	-0.802	-0.871	41.265	6.764	6.764	0.000	0.000	0.000	0.000
200	A	299	LEU	0	-0.044	-0.029	39.818	-0.129	-0.129	0.000	0.000	0.000	0.000
201	A	300	ASP	-1	-0.748	-0.832	43.754	6.323	6.323	0.000	0.000	0.000	0.000
202	A	301	ASP	-1	-0.856	-0.929	44.203	7.016	7.016	0.000	0.000	0.000	0.000
203	A	302	SER	0	-0.126	-0.078	45.669	-0.031	-0.031	0.000	0.000	0.000	0.000
204	A	303	SER	0	-0.058	-0.057	47.921	-0.077	-0.077	0.000	0.000	0.000	0.000
205	A	304	GLU	-1	-0.725	-0.851	44.127	6.781	6.781	0.000	0.000	0.000	0.000
206	A	305	LYS	1	0.789	0.886	46.250	-6.562	-6.562	0.000	0.000	0.000	0.000
207	A	306	HIS	0	-0.005	0.006	45.187	0.035	0.035	0.000	0.000	0.000	0.000
208	A	307	ALA	0	0.003	0.002	43.066	-0.119	-0.119	0.000	0.000	0.000	0.000
209	A	308	TYR	0	-0.024	-0.046	38.526	-0.099	-0.099	0.000	0.000	0.000	0.000
210	A	309	SER	0	0.019	-0.009	42.723	0.040	0.040	0.000	0.000	0.000	0.000
211	A	310	TRP	0	-0.039	-0.020	37.676	-0.132	-0.132	0.000	0.000	0.000	0.000
212	A	311	ASP	-1	-0.790	-0.886	40.523	7.140	7.140	0.000	0.000	0.000	0.000
213	A	312	ILE	0	0.028	-0.002	35.162	-0.054	-0.054	0.000	0.000	0.000	0.000
214	A	313	ASN	0	0.034	0.044	38.172	0.256	0.256	0.000	0.000	0.000	0.000
215	A	314	ARG	1	0.837	0.896	39.344	-6.629	-6.629	0.000	0.000	0.000	0.000
216	A	315	ALA	0	-0.058	-0.029	39.734	-0.047	-0.047	0.000	0.000	0.000	0.000
217	A	316	LEU	0	0.028	0.020	34.069	0.048	0.048	0.000	0.000	0.000	0.000
218	A	317	LYS	1	0.843	0.919	36.264	-7.118	-7.118	0.000	0.000	0.000	0.000
219	A	318	GLU	-1	-0.781	-0.865	36.936	7.515	7.515	0.000	0.000	0.000	0.000
220	A	319	ASN	0	0.010	0.001	35.001	0.033	0.033	0.000	0.000	0.000	0.000
221	A	320	ILE	0	0.000	0.003	31.403	0.230	0.230	0.000	0.000	0.000	0.000
222	A	321	THR	0	-0.017	-0.025	32.768	0.158	0.158	0.000	0.000	0.000	0.000
223	A	322	ASP	-1	-0.918	-0.967	34.711	8.353	8.353	0.000	0.000	0.000	0.000
224	A	323	ALA	0	-0.018	-0.015	30.443	0.108	0.108	0.000	0.000	0.000	0.000
225	A	324	ILE	0	-0.064	-0.012	28.828	0.359	0.359	0.000	0.000	0.000	0.000
226	A	325	TRP	0	-0.013	-0.036	30.956	0.067	0.067	0.000	0.000	0.000	0.000
227	A	326	GLY	0	0.046	0.030	34.075	-0.217	-0.217	0.000	0.000	0.000	0.000
228	A	327	SER	0	-0.106	-0.054	34.227	-0.165	-0.165	0.000	0.000	0.000	0.000
229	A	328	GLU	-1	-0.934	-0.956	33.503	8.634	8.634	0.000	0.000	0.000	0.000
230	A	329	SER	0	-0.079	-0.043	36.979	-0.270	-0.270	0.000	0.000	0.000	0.000
231	A	330	ASN	0	-0.015	-0.019	39.202	-0.115	-0.115	0.000	0.000	0.000	0.000
232	A	331	TYR	0	0.059	0.031	37.106	0.015	0.015	0.000	0.000	0.000	0.000
233	A	332	GLU	-1	-0.837	-0.926	39.799	7.021	7.021	0.000	0.000	0.000	0.000
234	A	333	ALA	0	-0.087	-0.042	42.757	-0.095	-0.095	0.000	0.000	0.000	0.000
235	A	334	ILE	0	-0.016	0.002	36.121	-0.027	-0.027	0.000	0.000	0.000	0.000
236	A	335	LYS	1	0.808	0.883	38.376	-7.110	-7.110	0.000	0.000	0.000	0.000
237	A	336	GLU	-1	-0.860	-0.921	39.432	7.088	7.088	0.000	0.000	0.000	0.000
238	A	337	GLY	0	-0.039	-0.009	40.227	-0.111	-0.111	0.000	0.000	0.000	0.000
239	A	338	VAL	0	-0.070	-0.024	34.268	0.175	0.175	0.000	0.000	0.000	0.000
240	A	339	ASN	0	-0.033	0.008	34.708	-0.251	-0.251	0.000	0.000	0.000	0.000
241	A	340	ILE	0	0.041	0.010	32.544	0.263	0.263	0.000	0.000	0.000	0.000
242	A	341	ARG	1	0.744	0.834	31.179	-8.648	-8.648	0.000	0.000	0.000	0.000
243	A	342	TYR	0	0.032	0.000	30.721	0.380	0.380	0.000	0.000	0.000	0.000
244	A	343	LEU	0	-0.018	0.001	26.200	-0.160	-0.160	0.000	0.000	0.000	0.000
245	A	344	ASP	-1	-0.735	-0.878	25.531	10.958	10.958	0.000	0.000	0.000	0.000
246	A	345	LEU	0	-0.045	-0.014	28.373	-0.074	-0.074	0.000	0.000	0.000	0.000
247	A	346	LYS	1	0.828	0.924	24.375	-10.918	-10.918	0.000	0.000	0.000	0.000
248	A	347	GLN	0	-0.008	-0.025	27.210	-0.310	-0.310	0.000	0.000	0.000	0.000
249	A	348	ASN	0	-0.054	-0.047	25.026	0.108	0.108	0.000	0.000	0.000	0.000
250	A	349	CYS	0	-0.029	-0.015	27.650	-0.235	-0.235	0.000	0.000	0.000	0.000
251	A	350	ASP	-1	-0.803	-0.859	26.768	10.465	10.465	0.000	0.000	0.000	0.000
252	A	351	GLY	0	0.006	0.025	30.087	-0.276	-0.276	0.000	0.000	0.000	0.000
253	A	352	LEU	0	-0.038	-0.025	30.435	0.267	0.267	0.000	0.000	0.000	0.000
254	A	353	VAL	0	0.000	-0.014	24.837	0.073	0.073	0.000	0.000	0.000	0.000
255	A	354	ILE	0	0.007	-0.001	28.104	0.052	0.052	0.000	0.000	0.000	0.000
256	A	355	LEU	0	-0.010	0.005	23.852	0.173	0.173	0.000	0.000	0.000	0.000
257	A	356	ALA	0	0.006	-0.005	26.966	-0.374	-0.374	0.000	0.000	0.000	0.000
258	A	357	ALA	0	0.009	0.021	26.729	0.395	0.395	0.000	0.000	0.000	0.000
259	A	358	ALA	0	0.024	0.010	28.195	-0.401	-0.401	0.000	0.000	0.000	0.000
260	A	359	TRP	0	0.024	0.007	29.256	0.377	0.377	0.000	0.000	0.000	0.000
261	A	360	HIS	0	0.052	0.014	31.489	-0.487	-0.487	0.000	0.000	0.000	0.000
262	A	361	SER	0	-0.024	-0.023	33.994	0.194	0.194	0.000	0.000	0.000	0.000
263	A	362	ALA	0	-0.027	-0.007	35.848	-0.070	-0.070	0.000	0.000	0.000	0.000
264	A	363	ASP	-1	-0.794	-0.853	31.599	8.988	8.988	0.000	0.000	0.000	0.000
265	A	364	ASN	0	-0.076	-0.035	32.320	0.186	0.186	0.000	0.000	0.000	0.000
266	A	365	PRO	0	-0.009	-0.016	27.055	-0.048	-0.048	0.000	0.000	0.000	0.000
267	A	366	CYS	0	-0.016	-0.004	29.610	0.073	0.073	0.000	0.000	0.000	0.000
268	A	367	LEU	0	-0.032	-0.006	24.599	0.277	0.277	0.000	0.000	0.000	0.000
269	A	368	ILE	0	-0.017	-0.004	25.172	-0.412	-0.412	0.000	0.000	0.000	0.000
270	A	369	TYR	0	0.054	0.013	24.628	0.673	0.673	0.000	0.000	0.000	0.000
271	A	370	TYR	0	0.000	-0.006	22.422	-0.397	-0.397	0.000	0.000	0.000	0.000
272	A	371	SER	0	-0.014	-0.002	23.866	0.346	0.346	0.000	0.000	0.000	0.000
273	A	372	LEU	0	-0.018	-0.015	21.529	-0.042	-0.042	0.000	0.000	0.000	0.000
274	A	373	ILE	0	0.008	0.004	26.053	-0.120	-0.120	0.000	0.000	0.000	0.000
275	A	374	THR	0	-0.053	-0.026	27.677	0.079	0.079	0.000	0.000	0.000	0.000
276	A	375	ILE	0	0.031	0.007	30.587	-0.222	-0.222	0.000	0.000	0.000	0.000
277	A	376	GLU	-1	-0.834	-0.907	33.850	8.366	8.366	0.000	0.000	0.000	0.000
278	A	377	ASP	-1	-0.785	-0.857	35.902	7.725	7.725	0.000	0.000	0.000	0.000
279	A	378	ASN	0	-0.013	0.004	37.775	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	379	GLY	0	-0.044	-0.028	40.825	-0.212	-0.212	0.000	0.000	0.000	0.000
281	A	380	CYS	0	-0.024	-0.028	42.682	0.069	0.069	0.000	0.000	0.000	0.000
282	A	381	GLN	0	-0.078	-0.033	44.052	-0.109	-0.109	0.000	0.000	0.000	0.000
283	A	382	MET	0	0.031	0.033	37.844	0.018	0.018	0.000	0.000	0.000	0.000
284	A	383	SER	0	-0.032	-0.007	39.386	-0.116	-0.116	0.000	0.000	0.000	0.000
285	A	384	ASP	-1	-0.864	-0.948	39.790	7.146	7.146	0.000	0.000	0.000	0.000
286	A	385	ALA	0	-0.073	-0.022	36.825	0.099	0.099	0.000	0.000	0.000	0.000
287	A	386	VAL	0	0.006	0.006	34.098	0.201	0.201	0.000	0.000	0.000	0.000
288	A	387	THR	0	-0.060	-0.024	30.450	0.130	0.130	0.000	0.000	0.000	0.000
289	A	388	VAL	0	0.002	-0.013	29.065	0.042	0.042	0.000	0.000	0.000	0.000
290	A	389	GLU	-1	-0.812	-0.873	22.349	12.444	12.444	0.000	0.000	0.000	0.000
291	A	390	VAL	0	0.000	-0.002	24.720	-0.011	-0.011	0.000	0.000	0.000	0.000
292	A	391	THR	0	-0.039	-0.024	19.819	0.566	0.566	0.000	0.000	0.000	0.000
293	A	392	GLN	0	-0.025	-0.033	14.423	0.469	0.469	0.000	0.000	0.000	0.000
294	A	393	TYR	0	-0.062	-0.014	18.276	0.552	0.552	0.000	0.000	0.000	0.000
295	A	394	ASN	0	0.053	0.017	19.269	-0.801	-0.801	0.000	0.000	0.000	0.000
296	A	395	PRO	0	-0.035	0.003	20.663	0.131	0.131	0.000	0.000	0.000	0.000
297	A	396	PRO	0	0.022	-0.015	22.125	-0.426	-0.426	0.000	0.000	0.000	0.000
298	A	397	PHE	0	0.020	0.011	25.255	0.138	0.138	0.000	0.000	0.000	0.000
299	A	398	GLN	0	-0.085	-0.042	24.933	0.140	0.140	0.000	0.000	0.000	0.000
300	A	399	SER	0	0.000	-0.037	29.033	-0.398	-0.398	0.000	0.000	0.000	0.000
301	A	400	GLU	-1	-0.791	-0.867	29.626	8.746	8.746	0.000	0.000	0.000	0.000
302	A	401	ASP	-1	-0.883	-0.925	30.346	9.058	9.058	0.000	0.000	0.000	0.000
303	A	402	LEU	0	-0.034	-0.016	25.999	0.189	0.189	0.000	0.000	0.000	0.000
304	A	403	ILE	0	-0.065	-0.011	25.263	0.491	0.491	0.000	0.000	0.000	0.000
305	A	404	LEU	0	0.000	0.012	23.548	-0.140	-0.140	0.000	0.000	0.000	0.000
306	A	405	CYS	0	-0.064	-0.043	21.457	0.784	0.784	0.000	0.000	0.000	0.000
307	A	406	GLN	0	0.003	0.034	21.471	-0.166	-0.166	0.000	0.000	0.000	0.000
308	A	407	LEU	0	0.003	-0.003	21.339	0.613	0.613	0.000	0.000	0.000	0.000
309	A	408	THR	0	0.010	0.004	18.711	-0.634	-0.634	0.000	0.000	0.000	0.000
310	A	409	VAL	0	0.020	-0.009	20.082	0.439	0.439	0.000	0.000	0.000	0.000
311	A	410	PRO	0	-0.005	0.011	17.311	-0.413	-0.413	0.000	0.000	0.000	0.000
312	A	411	ASN	0	0.034	0.029	19.843	-0.919	-0.919	0.000	0.000	0.000	0.000
313	A	412	PHE	0	0.050	0.024	21.690	-0.081	-0.081	0.000	0.000	0.000	0.000
314	A	413	SER	0	-0.050	-0.041	24.220	-0.385	-0.385	0.000	0.000	0.000	0.000
315	A	414	ASN	0	-0.009	0.009	18.183	-0.158	-0.158	0.000	0.000	0.000	0.000
316	A	415	GLN	0	-0.014	-0.019	22.193	0.116	0.116	0.000	0.000	0.000	0.000
317	A	416	THR	0	0.041	0.023	16.063	0.434	0.434	0.000	0.000	0.000	0.000
318	A	417	ALA	0	-0.008	0.006	19.108	-0.269	-0.269	0.000	0.000	0.000	0.000
319	A	418	TYR	0	0.014	-0.010	12.729	0.527	0.527	0.000	0.000	0.000	0.000
320	A	419	LEU	0	0.046	0.028	17.271	-0.574	-0.574	0.000	0.000	0.000	0.000
321	A	420	TYR	0	-0.057	-0.043	16.529	1.212	1.212	0.000	0.000	0.000	0.000
322	A	421	ASN	0	0.083	0.042	16.893	-0.229	-0.229	0.000	0.000	0.000	0.000
323	A	422	GLU	-1	-0.848	-0.927	16.862	13.596	13.596	0.000	0.000	0.000	0.000
324	A	423	SER	0	-0.083	-0.029	14.758	0.536	0.536	0.000	0.000	0.000	0.000
325	A	424	ALA	0	-0.023	-0.028	12.177	1.538	1.538	0.000	0.000	0.000	0.000
326	A	425	VAL	0	0.027	0.016	11.977	-1.199	-1.199	0.000	0.000	0.000	0.000
327	A	426	TYR	0	0.026	-0.001	12.374	1.520	1.520	0.000	0.000	0.000	0.000
328	A	427	VAL	0	-0.007	0.016	11.652	-0.953	-0.953	0.000	0.000	0.000	0.000
329	A	428	CYS	0	-0.057	-0.037	14.546	-0.065	-0.065	0.000	0.000	0.000	0.000
330	A	429	SER	0	0.010	-0.023	18.039	0.291	0.291	0.000	0.000	0.000	0.000
331	A	430	THR	0	-0.040	-0.022	20.761	-0.055	-0.055	0.000	0.000	0.000	0.000
332	A	431	GLY	0	0.052	0.026	24.193	0.096	0.096	0.000	0.000	0.000	0.000
333	A	432	THR	0	-0.064	-0.039	27.381	-0.040	-0.040	0.000	0.000	0.000	0.000
334	A	433	GLY	0	0.059	0.040	22.968	0.008	0.008	0.000	0.000	0.000	0.000
335	A	434	LYS	1	0.870	0.947	22.370	-9.848	-9.848	0.000	0.000	0.000	0.000
336	A	435	PHE	0	-0.038	-0.035	22.293	-0.011	-0.011	0.000	0.000	0.000	0.000
337	A	436	SER	0	-0.002	-0.015	18.970	-0.018	-0.018	0.000	0.000	0.000	0.000
338	A	437	LEU	0	-0.035	-0.009	13.719	0.123	0.123	0.000	0.000	0.000	0.000
339	A	438	PRO	0	0.008	0.004	12.113	-0.620	-0.620	0.000	0.000	0.000	0.000
340	A	439	GLN	0	0.014	0.027	13.035	1.034	1.034	0.000	0.000	0.000	0.000
341	A	440	GLU	-1	-0.731	-0.816	6.966	31.572	31.572	0.000	0.000	0.000	0.000
342	A	441	LYS	1	0.910	0.975	11.032	-19.133	-19.133	0.000	0.000	0.000	0.000
343	A	442	ILE	0	0.005	0.007	6.834	1.960	1.960	0.000	0.000	0.000	0.000
344	A	443	VAL	0	-0.049	-0.035	7.303	-2.342	-2.342	0.000	0.000	0.000	0.000
345	A	444	PHE	0	0.005	0.003	7.942	2.429	2.429	0.000	0.000	0.000	0.000
346	A	445	ASN	0	0.050	0.016	10.675	-0.163	-0.163	0.000	0.000	0.000	0.000
347	A	446	ALA	0	-0.004	0.011	9.394	-0.860	-0.860	0.000	0.000	0.000	0.000
348	A	447	GLN	0	-0.060	-0.052	11.397	0.265	0.265	0.000	0.000	0.000	0.000
349	A	448	GLY	0	0.045	0.027	14.212	-0.442	-0.442	0.000	0.000	0.000	0.000
350	A	449	ASP	-1	-0.831	-0.876	11.450	20.889	20.889	0.000	0.000	0.000	0.000
351	A	450	SER	0	-0.018	-0.027	14.209	-0.843	-0.843	0.000	0.000	0.000	0.000
352	A	451	VAL	0	-0.040	-0.016	13.921	0.371	0.371	0.000	0.000	0.000	0.000
353	A	452	LEU	0	0.012	0.010	16.230	-0.881	-0.881	0.000	0.000	0.000	0.000
354	A	453	GLY	0	0.018	0.001	18.508	-0.892	-0.892	0.000	0.000	0.000	0.000
355	A	454	ALA	0	-0.024	-0.015	17.556	1.034	1.034	0.000	0.000	0.000	0.000
356	A	455	GLY	0	0.010	0.010	18.471	-0.813	-0.813	0.000	0.000	0.000	0.000
357	A	456	ALA	0	-0.008	0.004	18.677	0.763	0.763	0.000	0.000	0.000	0.000
358	A	457	CYS	0	-0.021	-0.008	19.846	-0.482	-0.482	0.000	0.000	0.000	0.000
359	A	458	GLY	0	0.006	0.008	20.397	0.469	0.469	0.000	0.000	0.000	0.000
360	A	459	GLY	0	-0.012	0.001	21.068	0.104	0.104	0.000	0.000	0.000	0.000
361	A	460	VAL	0	-0.062	-0.024	15.126	0.585	0.585	0.000	0.000	0.000	0.000
362	A	461	PRO	0	0.035	0.004	13.801	-0.610	-0.610	0.000	0.000	0.000	0.000
363	A	462	ILE	0	-0.064	-0.026	14.396	1.083	1.083	0.000	0.000	0.000	0.000
364	A	463	ILE	0	0.007	-0.001	12.425	-0.646	-0.646	0.000	0.000	0.000	0.000
365	A	464	PHE	0	0.011	-0.007	15.213	0.241	0.241	0.000	0.000	0.000	0.000
366	A	465	SER	0	-0.007	-0.012	12.433	-0.040	-0.040	0.000	0.000	0.000	0.000
367	A	466	ARG	1	0.888	0.930	14.470	-14.081	-14.081	0.000	0.000	0.000	0.000
368	A	467	ASN	0	-0.025	-0.023	12.797	-1.457	-1.457	0.000	0.000	0.000	0.000
369	A	468	SER	0	-0.061	-0.032	10.711	1.384	1.384	0.000	0.000	0.000	0.000
370	A	469	GLY	0	0.000	0.006	12.802	-0.071	-0.071	0.000	0.000	0.000	0.000
371	A	470	LEU	0	-0.030	-0.016	14.972	0.261	0.261	0.000	0.000	0.000	0.000
372	A	471	VAL	0	-0.004	0.001	9.915	0.852	0.852	0.000	0.000	0.000	0.000
373	A	472	SER	0	-0.029	-0.007	11.394	-1.418	-1.418	0.000	0.000	0.000	0.000
374	A	473	ILE	0	0.007	0.006	8.847	2.217	2.217	0.000	0.000	0.000	0.000
375	A	474	THR	0	-0.039	-0.026	8.986	-1.936	-1.936	0.000	0.000	0.000	0.000
376	A	475	SER	0	0.035	-0.016	8.797	2.069	2.069	0.000	0.000	0.000	0.000
377	A	476	ARG	1	0.804	0.904	2.349	-52.438	-51.787	0.860	-0.441	-1.070	0.002
378	A	477	GLU	-1	-0.931	-0.940	9.869	22.328	22.328	0.000	0.000	0.000	0.000

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