FMO DATABASE

FMODB ID: 535KZ

Calculation Name: 4DIO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DIO

Chain ID: A

ChEMBL ID:

UniProt ID: F7X914

Base Structure: X-ray

Registration Date: 2023-03-14

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4822394.57299
FMO2-HF: Nuclear repulsion	4693790.629265
FMO2-HF: Total energy	-128603.943725
FMO2-MP2: Total energy	-128976.294408

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:32:GLU)

Summations of interaction energy for fragment #1(A:32: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.
-12.619	-5.762	20.455	-13.116	-14.195	0.102

Interaction energy analysis for fragmet #1(A:32:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.853 / q_NPA : -0.929

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	34	VAL	0	0.005	0.002	3.881	-1.083	0.313	-0.013	-0.588	-0.795	0.002
4	A	35	PHE	0	0.003	-0.007	6.348	-2.379	-2.379	0.000	0.000	0.000	0.000
5	A	36	ILE	0	-0.037	-0.013	9.863	-0.440	-0.440	0.000	0.000	0.000	0.000
6	A	37	ALA	0	0.036	0.012	12.998	-0.818	-0.818	0.000	0.000	0.000	0.000
7	A	38	LYS	1	0.822	0.896	15.432	-13.024	-13.024	0.000	0.000	0.000	0.000
8	A	39	GLU	-1	-0.771	-0.880	19.191	14.646	14.646	0.000	0.000	0.000	0.000
9	A	40	SER	0	-0.037	-0.044	21.622	-0.337	-0.337	0.000	0.000	0.000	0.000
10	A	41	ASP	-1	-0.798	-0.874	24.137	10.312	10.312	0.000	0.000	0.000	0.000
11	A	42	PRO	0	0.016	0.003	26.723	0.059	0.059	0.000	0.000	0.000	0.000
12	A	43	ASN	0	-0.071	-0.037	29.464	-0.513	-0.513	0.000	0.000	0.000	0.000
13	A	44	GLU	-1	-0.767	-0.828	23.908	11.916	11.916	0.000	0.000	0.000	0.000
14	A	45	GLY	0	0.029	0.024	25.852	0.110	0.110	0.000	0.000	0.000	0.000
15	A	46	ARG	1	0.770	0.846	22.661	-12.267	-12.267	0.000	0.000	0.000	0.000
16	A	47	VAL	0	0.006	0.005	17.889	0.169	0.169	0.000	0.000	0.000	0.000
17	A	48	ALA	0	0.010	0.006	15.109	-0.169	-0.169	0.000	0.000	0.000	0.000
18	A	49	GLY	0	0.042	0.013	14.993	1.300	1.300	0.000	0.000	0.000	0.000
19	A	50	SER	0	0.007	0.002	16.130	-0.960	-0.960	0.000	0.000	0.000	0.000
20	A	51	VAL	0	0.060	0.020	16.665	0.845	0.845	0.000	0.000	0.000	0.000
21	A	52	GLU	-1	-0.818	-0.888	17.327	16.809	16.809	0.000	0.000	0.000	0.000
22	A	53	SER	0	0.072	0.036	14.241	0.422	0.422	0.000	0.000	0.000	0.000
23	A	54	VAL	0	0.042	0.025	12.241	1.584	1.584	0.000	0.000	0.000	0.000
24	A	55	LYS	1	0.862	0.937	11.922	-14.886	-14.886	0.000	0.000	0.000	0.000
25	A	56	LYS	1	0.836	0.922	12.436	-22.580	-22.580	0.000	0.000	0.000	0.000
26	A	57	LEU	0	0.027	0.024	7.926	1.434	1.434	0.000	0.000	0.000	0.000
27	A	58	LYS	1	0.844	0.918	7.126	-24.284	-24.284	0.000	0.000	0.000	0.000
28	A	59	SER	0	-0.104	-0.072	9.273	0.564	0.564	0.000	0.000	0.000	0.000
29	A	60	LEU	0	-0.051	-0.024	7.206	-0.894	-0.894	0.000	0.000	0.000	0.000
30	A	61	GLY	0	0.013	0.018	6.229	5.164	5.164	0.000	0.000	0.000	0.000
31	A	62	PHE	0	0.005	0.016	2.211	-3.888	-2.223	1.176	-0.925	-1.917	0.005
32	A	63	ASP	-1	-0.785	-0.865	3.191	21.826	22.602	0.006	-0.206	-0.576	0.000
33	A	64	VAL	0	-0.045	-0.029	5.094	0.949	0.876	-0.001	-0.014	0.089	0.000
34	A	65	VAL	0	-0.009	0.010	8.382	-1.881	-1.881	0.000	0.000	0.000	0.000
35	A	66	VAL	0	-0.021	-0.011	10.950	0.443	0.443	0.000	0.000	0.000	0.000
36	A	67	GLU	-1	-0.855	-0.927	14.402	15.172	15.172	0.000	0.000	0.000	0.000
37	A	68	ALA	0	0.026	0.008	16.672	-0.530	-0.530	0.000	0.000	0.000	0.000
38	A	69	GLY	0	0.026	0.002	19.920	-0.498	-0.498	0.000	0.000	0.000	0.000
39	A	70	ALA	0	-0.034	-0.015	18.598	-0.492	-0.492	0.000	0.000	0.000	0.000
40	A	71	GLY	0	0.031	0.020	20.594	-0.164	-0.164	0.000	0.000	0.000	0.000
41	A	72	LEU	0	-0.011	0.001	22.015	-0.475	-0.475	0.000	0.000	0.000	0.000
42	A	73	GLY	0	0.000	-0.005	25.316	-0.495	-0.495	0.000	0.000	0.000	0.000
43	A	74	SER	0	-0.020	-0.025	23.218	-0.525	-0.525	0.000	0.000	0.000	0.000
44	A	75	ARG	1	0.868	0.935	25.586	-9.972	-9.972	0.000	0.000	0.000	0.000
45	A	76	ILE	0	-0.009	0.009	20.598	-0.109	-0.109	0.000	0.000	0.000	0.000
46	A	77	PRO	0	-0.012	-0.012	22.780	0.284	0.284	0.000	0.000	0.000	0.000
47	A	78	ASP	-1	-0.754	-0.868	20.098	13.914	13.914	0.000	0.000	0.000	0.000
48	A	79	GLN	0	0.085	0.033	19.369	0.838	0.838	0.000	0.000	0.000	0.000
49	A	80	GLU	-1	-0.868	-0.917	20.742	12.362	12.362	0.000	0.000	0.000	0.000
50	A	81	TYR	0	0.001	-0.026	16.055	0.269	0.269	0.000	0.000	0.000	0.000
51	A	82	GLU	-1	-0.884	-0.933	15.737	15.314	15.314	0.000	0.000	0.000	0.000
52	A	83	LYS	1	0.785	0.881	16.663	-11.784	-11.784	0.000	0.000	0.000	0.000
53	A	84	ALA	0	-0.078	-0.039	15.969	0.022	0.022	0.000	0.000	0.000	0.000
54	A	85	GLY	0	0.016	0.001	13.249	0.408	0.408	0.000	0.000	0.000	0.000
55	A	86	ALA	0	-0.037	-0.010	11.234	1.380	1.380	0.000	0.000	0.000	0.000
56	A	87	ARG	1	0.865	0.911	8.119	-25.060	-25.060	0.000	0.000	0.000	0.000
57	A	88	VAL	0	0.025	0.006	13.722	0.630	0.630	0.000	0.000	0.000	0.000
58	A	89	GLY	0	0.020	0.011	14.257	0.440	0.440	0.000	0.000	0.000	0.000
59	A	90	THR	0	-0.073	-0.057	14.991	-1.066	-1.066	0.000	0.000	0.000	0.000
60	A	91	ALA	0	0.078	0.025	14.886	0.913	0.913	0.000	0.000	0.000	0.000
61	A	92	ALA	0	-0.029	-0.005	15.631	0.351	0.351	0.000	0.000	0.000	0.000
62	A	93	ASP	-1	-0.816	-0.897	11.193	19.116	19.116	0.000	0.000	0.000	0.000
63	A	94	ALA	0	0.017	0.028	10.384	1.911	1.911	0.000	0.000	0.000	0.000
64	A	95	LYS	1	0.820	0.904	11.226	-16.420	-16.420	0.000	0.000	0.000	0.000
65	A	96	THR	0	-0.106	-0.077	8.240	0.590	0.590	0.000	0.000	0.000	0.000
66	A	97	ALA	0	-0.018	0.009	6.508	2.540	2.540	0.000	0.000	0.000	0.000
67	A	98	ASP	-1	-0.778	-0.874	2.473	43.930	46.212	1.975	-2.055	-2.202	-0.021
68	A	99	VAL	0	-0.031	-0.020	4.151	-0.016	0.189	-0.001	-0.012	-0.192	0.000
69	A	100	ILE	0	-0.010	0.011	6.679	-1.841	-1.841	0.000	0.000	0.000	0.000
70	A	101	LEU	0	-0.022	-0.007	9.783	-0.161	-0.161	0.000	0.000	0.000	0.000
71	A	102	LYS	1	0.833	0.894	12.249	-15.719	-15.719	0.000	0.000	0.000	0.000
72	A	103	VAL	0	-0.006	0.007	15.955	0.162	0.162	0.000	0.000	0.000	0.000
73	A	104	ARG	1	0.816	0.871	19.458	-11.765	-11.765	0.000	0.000	0.000	0.000
74	A	105	ARG	1	0.842	0.909	19.770	-11.909	-11.909	0.000	0.000	0.000	0.000
75	A	106	PRO	0	-0.022	0.001	16.779	-0.555	-0.555	0.000	0.000	0.000	0.000
76	A	107	SER	0	-0.013	-0.028	19.699	-0.423	-0.423	0.000	0.000	0.000	0.000
77	A	108	ALA	0	0.031	-0.005	21.849	0.487	0.487	0.000	0.000	0.000	0.000
78	A	109	GLN	0	-0.039	-0.011	23.402	-0.103	-0.103	0.000	0.000	0.000	0.000
79	A	110	GLU	-1	-0.777	-0.836	18.683	13.841	13.841	0.000	0.000	0.000	0.000
80	A	111	ILE	0	0.018	0.009	17.485	0.837	0.837	0.000	0.000	0.000	0.000
81	A	112	SER	0	0.001	0.006	17.347	0.813	0.813	0.000	0.000	0.000	0.000
82	A	113	GLY	0	0.001	0.002	16.825	0.016	0.016	0.000	0.000	0.000	0.000
83	A	114	TYR	0	0.043	0.020	12.398	0.711	0.711	0.000	0.000	0.000	0.000
84	A	115	ARG	1	0.821	0.909	5.803	-38.812	-38.812	0.000	0.000	0.000	0.000
85	A	116	SER	0	0.049	0.016	12.204	0.747	0.747	0.000	0.000	0.000	0.000
86	A	117	GLY	0	0.019	0.003	10.787	1.543	1.543	0.000	0.000	0.000	0.000
87	A	118	ALA	0	-0.022	0.007	8.441	3.663	3.663	0.000	0.000	0.000	0.000
88	A	119	VAL	0	0.005	0.000	6.914	-2.704	-2.704	0.000	0.000	0.000	0.000
89	A	120	VAL	0	-0.020	-0.009	9.340	-0.580	-0.580	0.000	0.000	0.000	0.000
90	A	121	ILE	0	-0.006	-0.004	10.149	-1.033	-1.033	0.000	0.000	0.000	0.000
91	A	122	ALA	0	0.003	-0.001	13.715	-0.286	-0.286	0.000	0.000	0.000	0.000
92	A	123	ILE	0	-0.013	0.002	17.260	-0.174	-0.174	0.000	0.000	0.000	0.000
93	A	124	MET	0	-0.005	-0.005	16.341	-0.634	-0.634	0.000	0.000	0.000	0.000
94	A	125	ASP	-1	-0.805	-0.888	21.269	10.845	10.845	0.000	0.000	0.000	0.000
95	A	126	PRO	0	0.029	0.018	23.231	-0.393	-0.393	0.000	0.000	0.000	0.000
96	A	127	TYR	0	-0.006	-0.024	25.194	-0.297	-0.297	0.000	0.000	0.000	0.000
97	A	128	GLY	0	0.009	0.014	28.698	-0.330	-0.330	0.000	0.000	0.000	0.000
98	A	129	ASN	0	-0.058	-0.021	26.532	-0.430	-0.430	0.000	0.000	0.000	0.000
99	A	130	GLU	-1	-0.804	-0.917	25.793	12.859	12.859	0.000	0.000	0.000	0.000
100	A	131	GLU	-1	-0.907	-0.952	26.347	10.753	10.753	0.000	0.000	0.000	0.000
101	A	132	ALA	0	-0.019	-0.018	23.809	0.276	0.276	0.000	0.000	0.000	0.000
102	A	133	ILE	0	-0.002	0.013	21.704	0.762	0.762	0.000	0.000	0.000	0.000
103	A	134	SER	0	0.041	0.017	21.659	0.775	0.775	0.000	0.000	0.000	0.000
104	A	135	ALA	0	-0.020	-0.003	22.962	0.313	0.313	0.000	0.000	0.000	0.000
105	A	136	MET	0	-0.049	-0.024	18.202	0.730	0.730	0.000	0.000	0.000	0.000
106	A	137	ALA	0	0.020	0.015	18.004	1.018	1.018	0.000	0.000	0.000	0.000
107	A	138	GLY	0	0.003	0.007	19.103	0.436	0.436	0.000	0.000	0.000	0.000
108	A	139	ALA	0	-0.067	-0.032	17.642	0.064	0.064	0.000	0.000	0.000	0.000
109	A	140	GLY	0	-0.004	-0.009	15.912	0.998	0.998	0.000	0.000	0.000	0.000
110	A	141	LEU	0	-0.058	-0.017	13.379	1.727	1.727	0.000	0.000	0.000	0.000
111	A	142	THR	0	0.001	0.015	10.450	-1.033	-1.033	0.000	0.000	0.000	0.000
112	A	143	THR	0	-0.008	-0.024	12.196	1.190	1.190	0.000	0.000	0.000	0.000
113	A	144	PHE	0	0.038	0.001	10.526	-0.102	-0.102	0.000	0.000	0.000	0.000
114	A	145	ALA	0	0.008	0.001	15.669	-0.297	-0.297	0.000	0.000	0.000	0.000
115	A	146	MET	0	0.002	-0.002	15.714	-0.177	-0.177	0.000	0.000	0.000	0.000
116	A	147	GLU	-1	-0.849	-0.928	19.713	13.798	13.798	0.000	0.000	0.000	0.000
117	A	148	LEU	0	-0.038	-0.022	21.372	-0.743	-0.743	0.000	0.000	0.000	0.000
118	A	149	MET	0	0.012	0.022	18.823	0.462	0.462	0.000	0.000	0.000	0.000
119	A	150	PRO	0	0.021	-0.002	20.721	-0.845	-0.845	0.000	0.000	0.000	0.000
120	A	151	ARG	1	0.844	0.925	23.756	-11.586	-11.586	0.000	0.000	0.000	0.000
121	A	152	ILE	0	0.007	0.006	24.071	-0.639	-0.639	0.000	0.000	0.000	0.000
122	A	153	THR	0	0.026	-0.005	26.124	0.520	0.520	0.000	0.000	0.000	0.000
123	A	154	ARG	1	0.968	0.973	21.623	-13.763	-13.763	0.000	0.000	0.000	0.000
124	A	155	ALA	0	0.061	0.046	21.568	0.579	0.579	0.000	0.000	0.000	0.000
125	A	156	GLN	0	-0.017	-0.016	22.480	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	157	SER	0	-0.026	-0.008	20.455	-0.131	-0.131	0.000	0.000	0.000	0.000
127	A	158	MET	0	-0.004	0.013	16.412	0.574	0.574	0.000	0.000	0.000	0.000
128	A	159	ASP	-1	-0.744	-0.820	20.202	12.405	12.405	0.000	0.000	0.000	0.000
129	A	160	VAL	0	0.047	0.023	19.899	-0.651	-0.651	0.000	0.000	0.000	0.000
130	A	161	LEU	0	-0.027	0.000	22.978	-0.548	-0.548	0.000	0.000	0.000	0.000
131	A	162	SER	0	-0.042	-0.054	26.419	-0.734	-0.734	0.000	0.000	0.000	0.000
132	A	163	SER	0	-0.064	-0.042	23.032	-0.597	-0.597	0.000	0.000	0.000	0.000
133	A	164	GLN	0	0.009	-0.005	23.958	-0.440	-0.440	0.000	0.000	0.000	0.000
134	A	165	ALA	0	0.033	0.021	27.182	-0.420	-0.420	0.000	0.000	0.000	0.000
135	A	166	ASN	0	0.004	0.005	29.889	-0.724	-0.724	0.000	0.000	0.000	0.000
136	A	167	LEU	0	0.002	0.009	27.275	-0.341	-0.341	0.000	0.000	0.000	0.000
137	A	168	ALA	0	0.033	0.013	31.275	-0.275	-0.275	0.000	0.000	0.000	0.000
138	A	169	GLY	0	0.013	0.000	33.032	-0.298	-0.298	0.000	0.000	0.000	0.000
139	A	170	TYR	0	-0.031	-0.015	34.473	-0.289	-0.289	0.000	0.000	0.000	0.000
140	A	171	GLN	0	0.013	0.001	33.720	-0.450	-0.450	0.000	0.000	0.000	0.000
141	A	172	ALA	0	0.004	0.010	36.394	-0.213	-0.213	0.000	0.000	0.000	0.000
142	A	173	VAL	0	-0.008	-0.003	38.913	-0.231	-0.231	0.000	0.000	0.000	0.000
143	A	174	ILE	0	-0.039	-0.006	38.157	-0.203	-0.203	0.000	0.000	0.000	0.000
144	A	175	ASP	-1	-0.721	-0.850	38.072	8.031	8.031	0.000	0.000	0.000	0.000
145	A	176	ALA	0	-0.027	-0.015	41.187	-0.174	-0.174	0.000	0.000	0.000	0.000
146	A	177	ALA	0	-0.041	-0.037	44.019	-0.180	-0.180	0.000	0.000	0.000	0.000
147	A	178	TYR	0	-0.067	-0.018	43.066	-0.104	-0.104	0.000	0.000	0.000	0.000
148	A	179	GLU	-1	-0.811	-0.897	44.509	6.758	6.758	0.000	0.000	0.000	0.000
149	A	180	TYR	0	-0.013	0.001	47.005	-0.199	-0.199	0.000	0.000	0.000	0.000
150	A	181	ASP	-1	-0.908	-0.942	49.925	5.977	5.977	0.000	0.000	0.000	0.000
151	A	182	ARG	1	0.740	0.857	52.211	-5.893	-5.893	0.000	0.000	0.000	0.000
152	A	183	ALA	0	0.019	0.018	51.490	0.129	0.129	0.000	0.000	0.000	0.000
153	A	184	LEU	0	0.045	0.016	46.004	-0.027	-0.027	0.000	0.000	0.000	0.000
154	A	185	PRO	0	0.007	0.020	49.258	-0.064	-0.064	0.000	0.000	0.000	0.000
155	A	186	MET	0	-0.019	-0.008	51.781	-0.108	-0.108	0.000	0.000	0.000	0.000
156	A	187	MET	0	-0.056	-0.021	53.831	0.077	0.077	0.000	0.000	0.000	0.000
157	A	188	MET	0	-0.019	-0.018	56.924	-0.113	-0.113	0.000	0.000	0.000	0.000
158	A	189	THR	0	-0.009	-0.012	59.806	0.020	0.020	0.000	0.000	0.000	0.000
159	A	190	ALA	0	0.018	-0.004	62.417	-0.052	-0.052	0.000	0.000	0.000	0.000
160	A	191	ALA	0	-0.006	0.008	64.124	-0.080	-0.080	0.000	0.000	0.000	0.000
161	A	192	GLY	0	0.028	0.026	64.990	-0.029	-0.029	0.000	0.000	0.000	0.000
162	A	193	THR	0	-0.037	-0.026	61.405	0.045	0.045	0.000	0.000	0.000	0.000
163	A	194	VAL	0	0.023	0.029	56.606	-0.057	-0.057	0.000	0.000	0.000	0.000
164	A	195	PRO	0	0.002	-0.026	57.896	0.060	0.060	0.000	0.000	0.000	0.000
165	A	196	ALA	0	0.017	0.020	53.260	0.050	0.050	0.000	0.000	0.000	0.000
166	A	197	ALA	0	-0.027	0.003	50.612	-0.074	-0.074	0.000	0.000	0.000	0.000
167	A	198	LYS	1	0.764	0.878	52.114	-5.721	-5.721	0.000	0.000	0.000	0.000
168	A	199	ILE	0	0.066	0.026	45.937	0.028	0.028	0.000	0.000	0.000	0.000
169	A	200	PHE	0	0.000	-0.002	48.132	0.003	0.003	0.000	0.000	0.000	0.000
170	A	201	VAL	0	-0.010	-0.001	41.582	0.080	0.080	0.000	0.000	0.000	0.000
171	A	202	MET	0	-0.039	-0.008	43.658	-0.072	-0.072	0.000	0.000	0.000	0.000
172	A	203	GLY	0	0.041	0.026	40.594	0.159	0.159	0.000	0.000	0.000	0.000
173	A	204	ALA	0	0.006	-0.014	40.472	0.046	0.046	0.000	0.000	0.000	0.000
174	A	205	GLY	0	0.041	0.021	36.220	0.086	0.086	0.000	0.000	0.000	0.000
175	A	206	VAL	0	-0.004	-0.013	30.948	-0.172	-0.172	0.000	0.000	0.000	0.000
176	A	207	ALA	0	0.040	0.023	33.979	-0.082	-0.082	0.000	0.000	0.000	0.000
177	A	208	GLY	0	0.050	0.027	35.211	-0.184	-0.184	0.000	0.000	0.000	0.000
178	A	209	LEU	0	-0.011	-0.015	36.825	-0.200	-0.200	0.000	0.000	0.000	0.000
179	A	210	GLN	0	-0.014	-0.007	34.024	-0.398	-0.398	0.000	0.000	0.000	0.000
180	A	211	ALA	0	0.030	0.033	37.381	-0.145	-0.145	0.000	0.000	0.000	0.000
181	A	212	ILE	0	0.012	-0.001	39.905	-0.219	-0.219	0.000	0.000	0.000	0.000
182	A	213	ALA	0	0.010	0.003	39.366	-0.191	-0.191	0.000	0.000	0.000	0.000
183	A	214	THR	0	-0.044	-0.048	38.697	-0.082	-0.082	0.000	0.000	0.000	0.000
184	A	215	ALA	0	0.036	0.016	41.163	-0.131	-0.131	0.000	0.000	0.000	0.000
185	A	216	ARG	1	0.879	0.942	44.513	-6.844	-6.844	0.000	0.000	0.000	0.000
186	A	217	ARG	1	0.907	0.957	37.784	-8.172	-8.172	0.000	0.000	0.000	0.000
187	A	218	LEU	0	-0.027	-0.003	42.910	-0.066	-0.066	0.000	0.000	0.000	0.000
188	A	219	GLY	0	0.005	-0.003	46.398	-0.126	-0.126	0.000	0.000	0.000	0.000
189	A	220	ALA	0	0.016	0.017	48.347	-0.152	-0.152	0.000	0.000	0.000	0.000
190	A	221	VAL	0	-0.032	-0.017	50.246	0.012	0.012	0.000	0.000	0.000	0.000
191	A	222	VAL	0	-0.014	-0.002	45.790	0.050	0.050	0.000	0.000	0.000	0.000
192	A	223	SER	0	-0.017	-0.009	48.654	-0.101	-0.101	0.000	0.000	0.000	0.000
193	A	224	ALA	0	0.018	0.006	44.877	0.134	0.134	0.000	0.000	0.000	0.000
194	A	225	THR	0	0.000	-0.013	45.918	-0.122	-0.122	0.000	0.000	0.000	0.000
195	A	226	ASP	-1	-0.772	-0.866	41.248	8.173	8.173	0.000	0.000	0.000	0.000
196	A	227	VAL	0	0.040	0.021	42.283	-0.150	-0.150	0.000	0.000	0.000	0.000
197	A	228	ARG	1	0.797	0.884	39.138	-8.305	-8.305	0.000	0.000	0.000	0.000
198	A	229	PRO	0	0.067	0.022	43.944	0.020	0.020	0.000	0.000	0.000	0.000
199	A	230	ALA	0	0.023	0.008	42.732	-0.051	-0.051	0.000	0.000	0.000	0.000
200	A	231	ALA	0	-0.012	-0.005	42.496	0.077	0.077	0.000	0.000	0.000	0.000
201	A	232	LYS	1	0.803	0.881	43.509	-6.237	-6.237	0.000	0.000	0.000	0.000
202	A	233	GLU	-1	-0.917	-0.953	44.413	7.236	7.236	0.000	0.000	0.000	0.000
203	A	234	GLN	0	0.010	-0.007	37.665	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	235	VAL	0	-0.008	-0.009	42.772	0.039	0.039	0.000	0.000	0.000	0.000
205	A	236	ALA	0	0.017	0.012	44.899	-0.062	-0.062	0.000	0.000	0.000	0.000
206	A	237	SER	0	-0.015	-0.003	43.450	-0.073	-0.073	0.000	0.000	0.000	0.000
207	A	238	LEU	0	-0.053	-0.010	40.443	0.063	0.063	0.000	0.000	0.000	0.000
208	A	239	GLY	0	-0.037	-0.016	44.588	-0.073	-0.073	0.000	0.000	0.000	0.000
209	A	240	ALA	0	-0.024	-0.004	46.669	-0.111	-0.111	0.000	0.000	0.000	0.000
210	A	241	LYS	1	0.952	0.969	48.639	-5.821	-5.821	0.000	0.000	0.000	0.000
211	A	242	PHE	0	0.042	0.011	45.693	0.041	0.041	0.000	0.000	0.000	0.000
212	A	243	ILE	0	-0.048	-0.016	49.766	-0.169	-0.169	0.000	0.000	0.000	0.000
213	A	244	ALA	0	-0.008	-0.009	50.846	0.121	0.121	0.000	0.000	0.000	0.000
214	A	245	VAL	0	0.004	0.009	52.843	-0.104	-0.104	0.000	0.000	0.000	0.000
215	A	246	GLU	-1	-0.828	-0.881	54.101	6.196	6.196	0.000	0.000	0.000	0.000
216	A	247	ASP	-1	-0.987	-0.991	56.255	5.617	5.617	0.000	0.000	0.000	0.000
217	A	265	GLY	0	0.028	0.018	52.695	0.055	0.055	0.000	0.000	0.000	0.000
218	A	266	GLU	-1	-0.851	-0.937	53.909	5.931	5.931	0.000	0.000	0.000	0.000
219	A	267	TYR	0	0.069	0.011	49.009	0.014	0.014	0.000	0.000	0.000	0.000
220	A	268	GLN	0	-0.073	-0.024	48.698	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	269	VAL	0	0.040	0.018	52.986	0.019	0.019	0.000	0.000	0.000	0.000
222	A	270	LYS	1	0.958	0.970	56.042	-5.376	-5.376	0.000	0.000	0.000	0.000
223	A	271	GLN	0	0.051	0.028	50.332	-0.140	-0.140	0.000	0.000	0.000	0.000
224	A	272	ALA	0	0.003	0.012	53.171	0.016	0.016	0.000	0.000	0.000	0.000
225	A	273	ALA	0	-0.003	-0.001	54.094	-0.030	-0.030	0.000	0.000	0.000	0.000
226	A	274	LEU	0	-0.024	-0.001	54.513	-0.058	-0.058	0.000	0.000	0.000	0.000
227	A	275	VAL	0	-0.003	-0.015	50.448	0.012	0.012	0.000	0.000	0.000	0.000
228	A	276	ALA	0	0.055	0.017	53.465	0.024	0.024	0.000	0.000	0.000	0.000
229	A	277	GLU	-1	-0.876	-0.911	55.822	5.470	5.470	0.000	0.000	0.000	0.000
230	A	278	HIS	0	-0.015	-0.025	51.586	-0.142	-0.142	0.000	0.000	0.000	0.000
231	A	279	ILE	0	0.020	0.000	50.324	0.016	0.016	0.000	0.000	0.000	0.000
232	A	280	ALA	0	0.040	0.034	53.726	0.018	0.018	0.000	0.000	0.000	0.000
233	A	281	LYS	1	0.719	0.858	56.622	-5.659	-5.659	0.000	0.000	0.000	0.000
234	A	282	GLN	0	-0.084	-0.057	51.558	0.057	0.057	0.000	0.000	0.000	0.000
235	A	283	ASP	-1	-0.785	-0.869	52.634	5.730	5.730	0.000	0.000	0.000	0.000
236	A	284	ILE	0	0.012	0.004	46.428	0.056	0.056	0.000	0.000	0.000	0.000
237	A	285	VAL	0	-0.015	-0.006	46.328	-0.022	-0.022	0.000	0.000	0.000	0.000
238	A	286	ILE	0	0.005	0.000	40.822	0.095	0.095	0.000	0.000	0.000	0.000
239	A	287	THR	0	-0.010	0.007	41.969	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	288	THR	0	-0.019	-0.035	37.302	0.208	0.208	0.000	0.000	0.000	0.000
241	A	289	ALA	0	0.012	0.023	36.864	0.271	0.271	0.000	0.000	0.000	0.000
242	A	290	LEU	0	0.011	0.003	31.992	-0.101	-0.101	0.000	0.000	0.000	0.000
243	A	291	ILE	0	-0.041	-0.018	33.962	0.237	0.237	0.000	0.000	0.000	0.000
244	A	292	PRO	0	0.021	0.010	29.452	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	293	GLY	0	0.038	0.005	30.706	-0.075	-0.075	0.000	0.000	0.000	0.000
246	A	294	ARG	1	0.855	0.933	31.453	-8.968	-8.968	0.000	0.000	0.000	0.000
247	A	295	PRO	0	0.037	0.014	35.323	0.091	0.091	0.000	0.000	0.000	0.000
248	A	296	ALA	0	-0.004	0.009	38.072	0.039	0.039	0.000	0.000	0.000	0.000
249	A	297	PRO	0	-0.034	-0.013	39.189	-0.204	-0.204	0.000	0.000	0.000	0.000
250	A	298	ARG	1	0.879	0.939	42.359	-7.174	-7.174	0.000	0.000	0.000	0.000
251	A	299	LEU	0	-0.053	-0.033	42.971	-0.064	-0.064	0.000	0.000	0.000	0.000
252	A	300	VAL	0	0.011	0.002	46.823	-0.118	-0.118	0.000	0.000	0.000	0.000
253	A	301	THR	0	-0.004	-0.010	48.871	0.114	0.114	0.000	0.000	0.000	0.000
254	A	302	ARG	1	0.874	0.894	49.418	-6.298	-6.298	0.000	0.000	0.000	0.000
255	A	303	GLU	-1	-0.839	-0.898	53.387	5.691	5.691	0.000	0.000	0.000	0.000
256	A	304	MET	0	-0.026	-0.006	51.388	-0.071	-0.071	0.000	0.000	0.000	0.000
257	A	305	LEU	0	-0.019	-0.003	49.273	0.012	0.012	0.000	0.000	0.000	0.000
258	A	306	ASP	-1	-0.922	-0.963	53.398	5.437	5.437	0.000	0.000	0.000	0.000
259	A	307	SER	0	-0.088	-0.042	56.005	-0.097	-0.097	0.000	0.000	0.000	0.000
260	A	308	MET	0	-0.052	-0.016	51.052	0.012	0.012	0.000	0.000	0.000	0.000
261	A	309	LYS	1	0.908	0.945	56.492	-5.650	-5.650	0.000	0.000	0.000	0.000
262	A	310	PRO	0	0.037	0.027	55.998	0.109	0.109	0.000	0.000	0.000	0.000
263	A	311	GLY	0	0.062	0.035	54.096	-0.049	-0.049	0.000	0.000	0.000	0.000
264	A	312	SER	0	-0.056	-0.027	52.371	0.076	0.076	0.000	0.000	0.000	0.000
265	A	313	VAL	0	0.009	0.007	46.057	0.032	0.032	0.000	0.000	0.000	0.000
266	A	314	VAL	0	-0.018	-0.008	46.316	0.041	0.041	0.000	0.000	0.000	0.000
267	A	315	VAL	0	-0.002	0.001	40.028	0.074	0.074	0.000	0.000	0.000	0.000
268	A	316	ASP	-1	-0.746	-0.863	40.263	7.842	7.842	0.000	0.000	0.000	0.000
269	A	317	LEU	0	-0.004	-0.010	35.331	0.162	0.162	0.000	0.000	0.000	0.000
270	A	318	ALA	0	-0.004	0.006	35.330	0.308	0.308	0.000	0.000	0.000	0.000
271	A	319	VAL	0	0.019	0.017	36.695	0.015	0.015	0.000	0.000	0.000	0.000
272	A	320	GLU	-1	-0.876	-0.937	31.032	9.998	9.998	0.000	0.000	0.000	0.000
273	A	321	ARG	1	0.784	0.881	28.761	-10.181	-10.181	0.000	0.000	0.000	0.000
274	A	322	GLY	0	0.025	0.019	35.928	-0.121	-0.121	0.000	0.000	0.000	0.000
275	A	323	GLY	0	0.014	0.025	39.159	-0.229	-0.229	0.000	0.000	0.000	0.000
276	A	324	ASN	0	-0.062	-0.057	39.891	-0.021	-0.021	0.000	0.000	0.000	0.000
277	A	325	ILE	0	0.004	-0.001	42.625	-0.220	-0.220	0.000	0.000	0.000	0.000
278	A	326	GLU	-1	-0.827	-0.898	45.122	6.330	6.330	0.000	0.000	0.000	0.000
279	A	327	GLY	0	-0.018	-0.019	47.592	-0.036	-0.036	0.000	0.000	0.000	0.000
280	A	328	ALA	0	0.007	0.014	42.198	-0.013	-0.013	0.000	0.000	0.000	0.000
281	A	329	GLU	-1	-0.821	-0.904	42.422	6.952	6.952	0.000	0.000	0.000	0.000
282	A	330	ALA	0	0.016	-0.004	36.902	0.073	0.073	0.000	0.000	0.000	0.000
283	A	331	GLY	0	-0.052	-0.012	37.148	-0.027	-0.027	0.000	0.000	0.000	0.000
284	A	332	LYS	1	0.796	0.881	37.909	-7.126	-7.126	0.000	0.000	0.000	0.000
285	A	333	VAL	0	-0.004	0.009	41.568	0.096	0.096	0.000	0.000	0.000	0.000
286	A	334	THR	0	-0.048	-0.021	44.258	-0.084	-0.084	0.000	0.000	0.000	0.000
287	A	335	GLU	-1	-0.856	-0.928	47.522	5.997	5.997	0.000	0.000	0.000	0.000
288	A	336	VAL	0	-0.030	-0.020	51.001	-0.058	-0.058	0.000	0.000	0.000	0.000
289	A	337	GLY	0	0.066	0.039	53.622	0.012	0.012	0.000	0.000	0.000	0.000
290	A	338	GLY	0	0.001	0.011	55.511	-0.069	-0.069	0.000	0.000	0.000	0.000
291	A	339	VAL	0	-0.041	-0.008	50.631	0.028	0.028	0.000	0.000	0.000	0.000
292	A	340	ARG	1	0.837	0.885	47.828	-6.382	-6.382	0.000	0.000	0.000	0.000
293	A	341	ILE	0	-0.011	-0.008	45.015	0.057	0.057	0.000	0.000	0.000	0.000
294	A	342	VAL	0	-0.001	0.003	40.463	0.058	0.058	0.000	0.000	0.000	0.000
295	A	343	GLY	0	0.026	0.005	39.809	0.080	0.080	0.000	0.000	0.000	0.000
296	A	344	HIS	0	-0.046	-0.022	36.303	0.182	0.182	0.000	0.000	0.000	0.000
297	A	345	LEU	0	0.034	0.012	32.495	0.098	0.098	0.000	0.000	0.000	0.000
298	A	346	ASN	0	-0.110	-0.089	27.272	0.120	0.120	0.000	0.000	0.000	0.000
299	A	347	VAL	0	0.036	0.013	30.850	0.095	0.095	0.000	0.000	0.000	0.000
300	A	348	ALA	0	0.008	0.001	28.044	-0.061	-0.061	0.000	0.000	0.000	0.000
301	A	349	GLY	0	0.023	0.012	27.818	0.133	0.133	0.000	0.000	0.000	0.000
302	A	350	ARG	1	0.816	0.882	28.684	-8.522	-8.522	0.000	0.000	0.000	0.000
303	A	351	ILE	0	-0.060	-0.030	30.416	-0.260	-0.260	0.000	0.000	0.000	0.000
304	A	352	ALA	0	0.037	0.021	26.110	0.293	0.293	0.000	0.000	0.000	0.000
305	A	353	ALA	0	0.040	0.038	25.259	0.528	0.528	0.000	0.000	0.000	0.000
306	A	354	SER	0	0.016	-0.002	24.832	0.501	0.501	0.000	0.000	0.000	0.000
307	A	355	ALA	0	-0.004	0.003	25.381	0.364	0.364	0.000	0.000	0.000	0.000
308	A	356	SER	0	0.081	0.029	21.028	0.537	0.537	0.000	0.000	0.000	0.000
309	A	357	LEU	0	-0.048	-0.011	20.420	0.807	0.807	0.000	0.000	0.000	0.000
310	A	358	LEU	0	-0.020	-0.019	20.732	0.566	0.566	0.000	0.000	0.000	0.000
311	A	359	TYR	0	-0.031	-0.020	17.578	0.368	0.368	0.000	0.000	0.000	0.000
312	A	360	ALA	0	0.045	0.024	16.374	0.850	0.850	0.000	0.000	0.000	0.000
313	A	361	LYS	1	0.797	0.888	15.792	-15.023	-15.023	0.000	0.000	0.000	0.000
314	A	362	ASN	0	-0.027	-0.005	17.033	0.220	0.220	0.000	0.000	0.000	0.000
315	A	363	LEU	0	0.051	0.023	13.716	0.696	0.696	0.000	0.000	0.000	0.000
316	A	364	VAL	0	-0.025	-0.001	10.841	1.644	1.644	0.000	0.000	0.000	0.000
317	A	365	THR	0	-0.049	-0.039	12.391	1.307	1.307	0.000	0.000	0.000	0.000
318	A	366	PHE	0	0.050	0.007	12.906	0.422	0.422	0.000	0.000	0.000	0.000
319	A	367	LEU	0	0.009	0.023	6.918	0.391	0.391	0.000	0.000	0.000	0.000
320	A	368	GLU	-1	-0.834	-0.918	9.118	27.258	27.258	0.000	0.000	0.000	0.000
321	A	369	THR	0	-0.107	-0.076	10.435	0.547	0.547	0.000	0.000	0.000	0.000
322	A	370	MET	0	0.047	0.039	8.074	-0.244	-0.244	0.000	0.000	0.000	0.000
323	A	371	VAL	0	-0.008	0.015	5.324	4.867	4.867	0.000	0.000	0.000	0.000
324	A	372	SER	0	0.004	0.003	6.613	-6.838	-6.838	0.000	0.000	0.000	0.000
325	A	373	LYS	1	0.848	0.910	7.861	-27.082	-27.082	0.000	0.000	0.000	0.000
326	A	374	GLU	-1	-0.833	-0.886	10.461	26.794	26.794	0.000	0.000	0.000	0.000
327	A	375	THR	0	-0.036	-0.046	7.412	0.548	0.548	0.000	0.000	0.000	0.000
328	A	376	LYS	1	0.771	0.885	7.151	-27.470	-27.470	0.000	0.000	0.000	0.000
329	A	377	ALA	0	0.056	0.045	2.710	-1.501	0.864	0.833	-1.594	-1.604	0.019
330	A	378	LEU	0	-0.044	-0.033	1.772	-37.229	-39.851	16.460	-7.325	-6.513	0.091
331	A	379	ALA	0	-0.041	-0.029	3.709	-3.987	-3.124	0.020	-0.397	-0.485	0.006
332	A	380	LEU	0	-0.016	-0.003	6.526	-5.628	-5.628	0.000	0.000	0.000	0.000
333	A	381	ASN	0	0.029	-0.001	8.468	-1.952	-1.952	0.000	0.000	0.000	0.000
334	A	382	MET	0	-0.019	-0.011	12.174	-0.279	-0.279	0.000	0.000	0.000	0.000
335	A	383	GLU	-1	-0.858	-0.912	14.799	15.197	15.197	0.000	0.000	0.000	0.000
336	A	384	ASP	-1	-0.852	-0.897	13.194	22.618	22.618	0.000	0.000	0.000	0.000
337	A	385	GLU	-1	-0.974	-0.994	16.532	15.342	15.342	0.000	0.000	0.000	0.000
338	A	386	LEU	0	0.004	-0.016	16.331	-0.471	-0.471	0.000	0.000	0.000	0.000
339	A	387	VAL	0	0.018	0.034	12.462	-0.172	-0.172	0.000	0.000	0.000	0.000
340	A	388	LYS	1	0.840	0.890	15.326	-16.891	-16.891	0.000	0.000	0.000	0.000
341	A	389	ALA	0	-0.038	-0.006	18.463	-0.807	-0.807	0.000	0.000	0.000	0.000
342	A	390	THR	0	-0.045	-0.052	16.700	-0.115	-0.115	0.000	0.000	0.000	0.000
343	A	391	ALA	0	-0.010	0.003	14.889	0.126	0.126	0.000	0.000	0.000	0.000
344	A	392	LEU	0	-0.007	-0.001	16.441	-1.023	-1.023	0.000	0.000	0.000	0.000
345	A	393	THR	0	-0.019	-0.001	16.249	-0.964	-0.964	0.000	0.000	0.000	0.000
346	A	394	HIS	0	0.006	-0.029	10.964	0.907	0.907	0.000	0.000	0.000	0.000
347	A	395	GLY	0	0.001	0.017	13.879	-1.103	-1.103	0.000	0.000	0.000	0.000
348	A	396	GLY	0	-0.012	0.002	15.330	-0.740	-0.740	0.000	0.000	0.000	0.000
349	A	397	ALA	0	-0.041	-0.012	18.287	-1.034	-1.034	0.000	0.000	0.000	0.000
350	A	398	VAL	0	0.045	0.012	18.967	0.936	0.936	0.000	0.000	0.000	0.000
351	A	399	VAL	0	-0.072	-0.026	17.463	-0.340	-0.340	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:GLU)