FMO DATABASE

FMODB ID: L7ZN9

Calculation Name: 4OQ1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OQ1

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	334
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4341622.512249
FMO2-HF: Nuclear repulsion	4209788.60823
FMO2-HF: Total energy	-131833.904019
FMO2-MP2: Total energy	-132223.354829

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:26:GLU)

Summations of interaction energy for fragment #1(A:26: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.
17.402	19.95	7.458	-4.284	-5.722	0.009

Interaction energy analysis for fragmet #1(A:26:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.992 / q_NPA : -1.011

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	28	HIS	1	0.856	0.942	2.754	-55.534	-51.965	1.085	-2.238	-2.416	0.013
4	A	29	THR	0	0.000	-0.024	6.147	-0.425	-0.425	0.000	0.000	0.000	0.000
5	A	30	LEU	0	-0.068	-0.033	9.743	-0.661	-0.661	0.000	0.000	0.000	0.000
6	A	31	VAL	0	0.047	0.027	12.145	-0.503	-0.503	0.000	0.000	0.000	0.000
7	A	32	LEU	0	-0.040	-0.024	15.876	-0.235	-0.235	0.000	0.000	0.000	0.000
8	A	33	GLN	0	-0.008	-0.006	18.500	-0.662	-0.662	0.000	0.000	0.000	0.000
9	A	34	LEU	0	-0.002	-0.008	21.618	0.000	0.000	0.000	0.000	0.000	0.000
10	A	35	GLU	-1	-0.782	-0.885	24.779	9.769	9.769	0.000	0.000	0.000	0.000
11	A	36	ASN	0	-0.068	-0.057	28.451	-0.043	-0.043	0.000	0.000	0.000	0.000
12	A	37	TYR	0	-0.009	0.001	23.275	0.025	0.025	0.000	0.000	0.000	0.000
13	A	38	GLN	0	0.036	-0.001	27.962	0.164	0.164	0.000	0.000	0.000	0.000
14	A	39	GLU	-1	-0.741	-0.827	30.298	8.428	8.428	0.000	0.000	0.000	0.000
15	A	40	VAL	0	0.010	0.029	26.924	-0.087	-0.087	0.000	0.000	0.000	0.000
16	A	41	VAL	0	0.034	0.022	25.714	0.033	0.033	0.000	0.000	0.000	0.000
17	A	42	SER	0	-0.121	-0.062	28.347	-0.134	-0.134	0.000	0.000	0.000	0.000
18	A	43	GLN	0	0.022	0.001	31.266	-0.248	-0.248	0.000	0.000	0.000	0.000
19	A	44	LEU	0	-0.069	-0.026	25.307	0.007	0.007	0.000	0.000	0.000	0.000
20	A	45	PRO	0	-0.016	-0.002	29.061	-0.070	-0.070	0.000	0.000	0.000	0.000
21	A	46	SER	0	0.025	0.007	25.095	-0.191	-0.191	0.000	0.000	0.000	0.000
22	A	47	ARG	1	0.862	0.920	24.478	-11.295	-11.295	0.000	0.000	0.000	0.000
23	A	48	ASP	-1	-0.885	-0.948	20.672	14.640	14.640	0.000	0.000	0.000	0.000
24	A	49	GLY	0	0.017	0.013	20.234	-0.491	-0.491	0.000	0.000	0.000	0.000
25	A	50	HIS	0	-0.034	-0.006	20.313	0.113	0.113	0.000	0.000	0.000	0.000
26	A	51	ARG	1	0.784	0.856	12.294	-19.863	-19.863	0.000	0.000	0.000	0.000
27	A	52	LEU	0	0.027	0.017	13.655	-0.818	-0.818	0.000	0.000	0.000	0.000
28	A	53	GLN	0	-0.012	-0.006	14.844	1.317	1.317	0.000	0.000	0.000	0.000
29	A	54	VAL	0	0.006	0.001	11.500	-0.402	-0.402	0.000	0.000	0.000	0.000
30	A	55	TRP	0	0.008	0.003	14.979	0.188	0.188	0.000	0.000	0.000	0.000
31	A	56	LYS	1	0.917	0.952	8.866	-26.105	-26.105	0.000	0.000	0.000	0.000
32	A	57	LEU	0	-0.023	-0.013	12.563	-0.530	-0.530	0.000	0.000	0.000	0.000
33	A	58	ASP	-1	-0.819	-0.895	13.294	17.583	17.583	0.000	0.000	0.000	0.000
34	A	59	ASP	-1	-0.874	-0.963	13.491	21.013	21.013	0.000	0.000	0.000	0.000
35	A	60	SER	0	-0.135	-0.064	16.057	-0.795	-0.795	0.000	0.000	0.000	0.000
36	A	61	TYR	0	-0.057	-0.026	16.801	-1.043	-1.043	0.000	0.000	0.000	0.000
37	A	62	SER	0	0.106	0.052	16.537	1.136	1.136	0.000	0.000	0.000	0.000
38	A	63	TYR	0	0.022	0.006	15.052	-0.793	-0.793	0.000	0.000	0.000	0.000
39	A	64	ASP	-1	-0.934	-0.962	17.149	13.698	13.698	0.000	0.000	0.000	0.000
40	A	65	ASP	-1	-0.909	-0.953	20.231	11.967	11.967	0.000	0.000	0.000	0.000
41	A	66	ARG	1	0.855	0.908	18.846	-14.093	-14.093	0.000	0.000	0.000	0.000
42	A	67	VAL	0	-0.023	-0.012	20.905	-0.175	-0.175	0.000	0.000	0.000	0.000
43	A	68	GLN	0	0.020	0.001	24.525	-0.052	-0.052	0.000	0.000	0.000	0.000
44	A	69	ILE	0	0.071	0.051	19.117	-0.192	-0.192	0.000	0.000	0.000	0.000
45	A	70	VAL	0	-0.018	-0.008	20.965	-0.105	-0.105	0.000	0.000	0.000	0.000
46	A	71	ARG	1	0.843	0.914	23.182	-10.379	-10.379	0.000	0.000	0.000	0.000
47	A	72	ASP	-1	-0.862	-0.928	25.508	10.308	10.308	0.000	0.000	0.000	0.000
48	A	73	LEU	0	-0.010	-0.006	20.464	-0.171	-0.171	0.000	0.000	0.000	0.000
49	A	74	HIS	0	-0.062	-0.019	24.822	-0.382	-0.382	0.000	0.000	0.000	0.000
50	A	75	SER	0	-0.037	-0.011	26.974	-0.173	-0.173	0.000	0.000	0.000	0.000
51	A	76	TRP	0	0.007	-0.004	23.293	0.214	0.214	0.000	0.000	0.000	0.000
52	A	77	ASP	-1	-0.814	-0.932	26.958	10.032	10.032	0.000	0.000	0.000	0.000
53	A	78	GLU	-1	-0.894	-0.952	24.070	13.082	13.082	0.000	0.000	0.000	0.000
54	A	79	ASN	0	-0.066	-0.026	25.294	0.527	0.527	0.000	0.000	0.000	0.000
55	A	80	LYS	1	0.793	0.890	24.695	-10.594	-10.594	0.000	0.000	0.000	0.000
56	A	81	LEU	0	-0.012	-0.010	20.783	0.492	0.492	0.000	0.000	0.000	0.000
57	A	82	SER	0	-0.024	0.006	20.549	0.830	0.830	0.000	0.000	0.000	0.000
58	A	83	SER	0	-0.032	-0.007	19.849	0.147	0.147	0.000	0.000	0.000	0.000
59	A	84	PHE	0	-0.032	0.000	16.360	1.020	1.020	0.000	0.000	0.000	0.000
60	A	85	LYS	1	0.974	0.994	9.180	-29.077	-29.077	0.000	0.000	0.000	0.000
61	A	86	LYS	1	0.876	0.954	14.243	-15.368	-15.368	0.000	0.000	0.000	0.000
62	A	87	THR	0	-0.010	-0.024	10.232	0.587	0.587	0.000	0.000	0.000	0.000
63	A	88	SER	0	-0.034	-0.019	12.299	-1.551	-1.551	0.000	0.000	0.000	0.000
64	A	89	PHE	0	0.043	0.037	7.392	1.422	1.422	0.000	0.000	0.000	0.000
65	A	90	GLU	-1	-0.809	-0.878	12.106	21.102	21.102	0.000	0.000	0.000	0.000
66	A	91	MET	0	-0.069	-0.025	13.804	0.733	0.733	0.000	0.000	0.000	0.000
67	A	92	THR	0	0.031	0.021	16.441	-0.799	-0.799	0.000	0.000	0.000	0.000
68	A	93	PHE	0	0.014	-0.001	18.768	0.119	0.119	0.000	0.000	0.000	0.000
69	A	94	LEU	0	0.076	0.064	18.615	-0.649	-0.649	0.000	0.000	0.000	0.000
70	A	95	GLU	-1	-0.924	-0.973	22.614	11.754	11.754	0.000	0.000	0.000	0.000
71	A	96	ASN	0	-0.054	-0.041	24.569	-0.730	-0.730	0.000	0.000	0.000	0.000
72	A	97	GLN	0	0.012	0.019	19.129	-0.509	-0.509	0.000	0.000	0.000	0.000
73	A	98	ILE	0	-0.014	0.003	17.342	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	99	GLU	-1	-0.889	-0.951	14.677	17.214	17.214	0.000	0.000	0.000	0.000
75	A	100	VAL	0	-0.045	-0.032	11.746	-0.288	-0.288	0.000	0.000	0.000	0.000
76	A	101	SER	0	0.044	0.015	10.453	0.745	0.745	0.000	0.000	0.000	0.000
77	A	102	HIS	1	0.815	0.886	6.199	-30.795	-30.795	0.000	0.000	0.000	0.000
78	A	103	ILE	0	0.004	0.010	5.795	1.496	1.496	0.000	0.000	0.000	0.000
79	A	104	PRO	0	0.004	0.003	1.889	2.689	2.228	5.918	-3.791	-1.667	0.001
80	A	105	ASN	0	0.021	-0.010	2.470	-3.125	-4.105	0.455	1.854	-1.329	-0.005
81	A	106	GLY	0	-0.045	-0.028	4.344	-0.297	-0.210	-0.001	-0.019	-0.067	0.000
82	A	107	LEU	0	0.009	0.025	7.935	-0.791	-0.791	0.000	0.000	0.000	0.000
83	A	108	TYR	0	-0.032	-0.035	5.775	-0.823	-0.823	0.000	0.000	0.000	0.000
84	A	109	TYR	0	0.015	-0.012	12.593	-0.871	-0.871	0.000	0.000	0.000	0.000
85	A	110	VAL	0	-0.024	-0.020	15.385	0.537	0.537	0.000	0.000	0.000	0.000
86	A	111	ARG	1	0.917	0.955	17.786	-12.381	-12.381	0.000	0.000	0.000	0.000
87	A	112	SER	0	-0.038	-0.030	20.464	-0.652	-0.652	0.000	0.000	0.000	0.000
88	A	113	ILE	0	-0.023	0.008	19.134	0.633	0.633	0.000	0.000	0.000	0.000
89	A	114	ILE	0	0.040	0.014	20.743	0.312	0.312	0.000	0.000	0.000	0.000
90	A	115	GLN	0	0.008	0.032	23.479	-0.398	-0.398	0.000	0.000	0.000	0.000
91	A	116	THR	0	-0.022	-0.015	25.963	0.085	0.085	0.000	0.000	0.000	0.000
92	A	117	ASP	-1	-0.893	-0.951	28.596	9.667	9.667	0.000	0.000	0.000	0.000
93	A	118	ALA	0	-0.050	-0.007	31.421	-0.299	-0.299	0.000	0.000	0.000	0.000
94	A	119	VAL	0	0.000	0.007	27.965	-0.190	-0.190	0.000	0.000	0.000	0.000
95	A	120	SER	0	0.024	-0.006	27.757	0.245	0.245	0.000	0.000	0.000	0.000
96	A	121	TYR	0	-0.066	-0.060	23.995	-0.542	-0.542	0.000	0.000	0.000	0.000
97	A	122	PRO	0	0.049	0.019	24.152	0.598	0.598	0.000	0.000	0.000	0.000
98	A	123	ALA	0	0.027	-0.008	21.915	-0.301	-0.301	0.000	0.000	0.000	0.000
99	A	124	GLU	-1	-0.817	-0.868	21.603	12.136	12.136	0.000	0.000	0.000	0.000
100	A	125	PHE	0	-0.015	-0.005	15.983	-0.348	-0.348	0.000	0.000	0.000	0.000
101	A	126	LEU	0	0.028	0.014	15.898	0.477	0.477	0.000	0.000	0.000	0.000
102	A	127	PHE	0	-0.026	-0.022	9.269	-0.786	-0.786	0.000	0.000	0.000	0.000
103	A	128	GLU	-1	-0.865	-0.942	10.501	20.816	20.816	0.000	0.000	0.000	0.000
104	A	129	MET	0	-0.082	-0.010	5.936	-0.761	-0.761	0.000	0.000	0.000	0.000
105	A	130	THR	0	0.074	0.029	6.596	1.421	1.421	0.000	0.000	0.000	0.000
106	A	131	ASP	-1	-0.855	-0.932	3.851	39.084	39.417	0.001	-0.090	-0.243	0.000
107	A	132	GLN	0	-0.055	-0.030	6.012	-2.104	-2.104	0.000	0.000	0.000	0.000
108	A	133	THR	0	-0.039	0.003	7.722	-1.450	-1.450	0.000	0.000	0.000	0.000
109	A	134	VAL	0	-0.016	-0.009	8.989	1.172	1.172	0.000	0.000	0.000	0.000
110	A	135	GLU	-1	-0.785	-0.844	8.860	26.637	26.637	0.000	0.000	0.000	0.000
111	A	136	PRO	0	-0.030	-0.024	11.026	-1.070	-1.070	0.000	0.000	0.000	0.000
112	A	137	LEU	0	0.031	0.009	11.300	-0.977	-0.977	0.000	0.000	0.000	0.000
113	A	138	VAL	0	-0.011	-0.008	12.968	-0.157	-0.157	0.000	0.000	0.000	0.000
114	A	139	ILE	0	-0.016	-0.009	15.243	-0.380	-0.380	0.000	0.000	0.000	0.000
115	A	140	VAL	0	0.016	0.013	18.354	-0.094	-0.094	0.000	0.000	0.000	0.000
116	A	141	ALA	0	0.001	0.010	20.473	-0.185	-0.185	0.000	0.000	0.000	0.000
117	A	142	LYS	1	0.794	0.890	22.301	-10.380	-10.380	0.000	0.000	0.000	0.000
118	A	143	LYS	1	0.861	0.945	25.142	-9.694	-9.694	0.000	0.000	0.000	0.000
119	A	144	THR	0	0.012	-0.012	26.135	-0.400	-0.400	0.000	0.000	0.000	0.000
120	A	145	ASP	-1	-0.914	-0.960	28.544	10.106	10.106	0.000	0.000	0.000	0.000
121	A	146	THR	0	0.010	-0.007	31.402	-0.081	-0.081	0.000	0.000	0.000	0.000
122	A	147	MET	0	-0.049	-0.002	33.811	-0.260	-0.260	0.000	0.000	0.000	0.000
123	A	148	THR	0	0.035	0.032	36.848	0.084	0.084	0.000	0.000	0.000	0.000
124	A	149	THR	0	0.018	-0.017	39.082	-0.131	-0.131	0.000	0.000	0.000	0.000
125	A	150	LYS	1	0.845	0.904	41.689	-7.132	-7.132	0.000	0.000	0.000	0.000
126	A	151	VAL	0	0.007	0.016	44.995	-0.110	-0.110	0.000	0.000	0.000	0.000
127	A	152	LYS	1	0.860	0.913	48.357	-5.903	-5.903	0.000	0.000	0.000	0.000
128	A	153	LEU	0	-0.025	0.002	50.885	-0.083	-0.083	0.000	0.000	0.000	0.000
129	A	154	ILE	0	-0.036	-0.026	53.926	0.039	0.039	0.000	0.000	0.000	0.000
130	A	155	LYN	0	0.003	0.003	56.858	-0.058	-0.058	0.000	0.000	0.000	0.000
131	A	156	VAL	0	0.014	0.006	59.475	0.004	0.004	0.000	0.000	0.000	0.000
132	A	157	ASP	-1	-0.747	-0.866	62.904	4.640	4.640	0.000	0.000	0.000	0.000
133	A	158	GLN	0	0.038	0.020	66.546	0.089	0.089	0.000	0.000	0.000	0.000
134	A	159	ASP	-1	-0.960	-0.983	69.120	4.344	4.344	0.000	0.000	0.000	0.000
135	A	160	HIS	0	-0.121	-0.062	63.759	0.073	0.073	0.000	0.000	0.000	0.000
136	A	161	ASN	0	-0.034	-0.011	64.353	0.065	0.065	0.000	0.000	0.000	0.000
137	A	162	ARG	1	0.845	0.896	56.122	-5.366	-5.366	0.000	0.000	0.000	0.000
138	A	163	LEU	0	-0.033	-0.022	60.783	-0.044	-0.044	0.000	0.000	0.000	0.000
139	A	164	GLU	-1	-0.911	-0.933	56.097	5.565	5.565	0.000	0.000	0.000	0.000
140	A	165	GLY	0	-0.013	-0.012	56.861	-0.085	-0.085	0.000	0.000	0.000	0.000
141	A	166	VAL	0	-0.031	-0.002	57.874	-0.040	-0.040	0.000	0.000	0.000	0.000
142	A	167	GLY	0	0.024	-0.008	55.574	0.127	0.127	0.000	0.000	0.000	0.000
143	A	168	PHE	0	0.008	-0.014	53.937	-0.075	-0.075	0.000	0.000	0.000	0.000
144	A	169	LYS	1	0.880	0.942	52.096	-5.831	-5.831	0.000	0.000	0.000	0.000
145	A	170	LEU	0	0.000	0.006	47.156	-0.080	-0.080	0.000	0.000	0.000	0.000
146	A	171	VAL	0	-0.016	-0.009	49.869	0.079	0.079	0.000	0.000	0.000	0.000
147	A	172	SER	0	0.045	0.021	47.674	-0.061	-0.061	0.000	0.000	0.000	0.000
148	A	173	VAL	0	-0.008	0.001	49.885	-0.078	-0.078	0.000	0.000	0.000	0.000
149	A	174	ALA	0	-0.013	-0.009	50.810	0.097	0.097	0.000	0.000	0.000	0.000
150	A	175	ARG	1	0.891	0.925	52.187	-6.042	-6.042	0.000	0.000	0.000	0.000
151	A	176	ASP	-1	-0.801	-0.898	55.893	5.236	5.236	0.000	0.000	0.000	0.000
152	A	177	VAL	0	0.010	0.046	55.851	-0.061	-0.061	0.000	0.000	0.000	0.000
153	A	178	SER	0	0.019	-0.014	54.208	0.066	0.066	0.000	0.000	0.000	0.000
154	A	179	ALA	0	-0.046	-0.022	50.423	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	180	ALA	0	0.028	0.014	47.553	0.060	0.060	0.000	0.000	0.000	0.000
156	A	181	ALA	0	-0.013	0.004	49.067	-0.048	-0.048	0.000	0.000	0.000	0.000
157	A	182	VAL	0	-0.019	-0.008	44.401	0.146	0.146	0.000	0.000	0.000	0.000
158	A	183	PRO	0	-0.016	0.012	41.137	-0.071	-0.071	0.000	0.000	0.000	0.000
159	A	184	LEU	0	0.002	-0.015	41.754	0.068	0.068	0.000	0.000	0.000	0.000
160	A	185	ILE	0	-0.006	0.005	36.064	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	186	GLY	0	0.034	0.024	40.201	-0.029	-0.029	0.000	0.000	0.000	0.000
162	A	187	GLU	-1	-0.963	-0.976	40.921	6.484	6.484	0.000	0.000	0.000	0.000
163	A	188	TYR	0	0.071	0.021	43.298	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	189	ARG	1	0.775	0.862	36.277	-8.144	-8.144	0.000	0.000	0.000	0.000
165	A	190	TYR	0	0.044	0.016	38.093	-0.077	-0.077	0.000	0.000	0.000	0.000
166	A	191	SER	0	0.011	-0.017	35.220	0.181	0.181	0.000	0.000	0.000	0.000
167	A	192	SER	0	-0.021	-0.008	35.726	-0.143	-0.143	0.000	0.000	0.000	0.000
168	A	193	SER	0	0.016	0.019	34.854	-0.080	-0.080	0.000	0.000	0.000	0.000
169	A	194	GLY	0	0.009	0.009	37.277	0.030	0.030	0.000	0.000	0.000	0.000
170	A	195	GLN	0	-0.036	-0.028	39.159	-0.110	-0.110	0.000	0.000	0.000	0.000
171	A	196	VAL	0	0.039	0.002	43.038	-0.060	-0.060	0.000	0.000	0.000	0.000
172	A	197	GLY	0	-0.013	-0.005	45.970	-0.140	-0.140	0.000	0.000	0.000	0.000
173	A	198	ARG	1	0.838	0.918	43.238	-7.049	-7.049	0.000	0.000	0.000	0.000
174	A	199	THR	0	-0.034	0.002	49.121	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	200	LEU	0	-0.042	-0.007	48.042	0.088	0.088	0.000	0.000	0.000	0.000
176	A	201	TYR	0	-0.031	-0.049	51.181	-0.056	-0.056	0.000	0.000	0.000	0.000
177	A	202	THR	0	-0.047	-0.038	52.446	0.098	0.098	0.000	0.000	0.000	0.000
178	A	203	ASP	-1	-0.714	-0.853	51.927	5.810	5.810	0.000	0.000	0.000	0.000
179	A	204	LYS	1	0.940	0.978	51.657	-5.963	-5.963	0.000	0.000	0.000	0.000
180	A	205	ASN	0	-0.116	-0.058	53.243	-0.164	-0.164	0.000	0.000	0.000	0.000
181	A	206	GLY	0	0.045	0.018	56.481	-0.040	-0.040	0.000	0.000	0.000	0.000
182	A	207	GLU	-1	-0.844	-0.892	52.443	5.816	5.816	0.000	0.000	0.000	0.000
183	A	208	ILE	0	0.017	0.021	49.630	0.065	0.065	0.000	0.000	0.000	0.000
184	A	209	PHE	0	-0.034	-0.021	43.626	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	210	VAL	0	0.027	0.014	44.326	0.103	0.103	0.000	0.000	0.000	0.000
186	A	211	THR	0	-0.024	-0.025	40.641	0.048	0.048	0.000	0.000	0.000	0.000
187	A	212	ASN	0	-0.045	-0.042	36.355	0.138	0.138	0.000	0.000	0.000	0.000
188	A	213	LEU	0	0.039	0.044	39.853	0.101	0.101	0.000	0.000	0.000	0.000
189	A	214	PRO	0	0.028	0.047	40.166	0.023	0.023	0.000	0.000	0.000	0.000
190	A	215	LEU	0	0.007	0.017	41.897	-0.171	-0.171	0.000	0.000	0.000	0.000
191	A	216	GLY	0	0.009	0.009	44.327	0.038	0.038	0.000	0.000	0.000	0.000
192	A	217	ASN	0	-0.035	-0.003	47.583	-0.118	-0.118	0.000	0.000	0.000	0.000
193	A	218	TYR	0	-0.023	-0.043	44.751	0.088	0.088	0.000	0.000	0.000	0.000
194	A	219	ARG	1	0.763	0.836	51.317	-5.578	-5.578	0.000	0.000	0.000	0.000
195	A	220	PHE	0	0.022	0.013	49.716	0.108	0.108	0.000	0.000	0.000	0.000
196	A	221	LYS	1	0.805	0.871	54.687	-5.516	-5.516	0.000	0.000	0.000	0.000
197	A	222	GLU	-1	-0.771	-0.901	56.859	5.166	5.166	0.000	0.000	0.000	0.000
198	A	223	VAL	0	-0.083	-0.057	56.231	-0.076	-0.076	0.000	0.000	0.000	0.000
199	A	224	GLU	-1	-0.875	-0.917	57.401	5.421	5.421	0.000	0.000	0.000	0.000
200	A	225	PRO	0	0.036	0.045	60.156	0.031	0.031	0.000	0.000	0.000	0.000
201	A	226	LEU	0	0.037	0.033	62.305	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	227	ALA	0	-0.001	-0.014	63.857	-0.072	-0.072	0.000	0.000	0.000	0.000
203	A	228	GLY	0	0.005	-0.010	67.351	0.002	0.002	0.000	0.000	0.000	0.000
204	A	229	TYR	0	-0.069	-0.043	66.163	-0.082	-0.082	0.000	0.000	0.000	0.000
205	A	230	ALA	0	0.006	0.010	66.964	0.051	0.051	0.000	0.000	0.000	0.000
206	A	231	VAL	0	0.050	0.031	63.971	0.002	0.002	0.000	0.000	0.000	0.000
207	A	232	THR	0	-0.038	-0.021	66.073	-0.099	-0.099	0.000	0.000	0.000	0.000
208	A	233	THR	0	-0.012	-0.010	62.832	-0.053	-0.053	0.000	0.000	0.000	0.000
209	A	234	LEU	0	-0.023	-0.005	60.919	0.054	0.054	0.000	0.000	0.000	0.000
210	A	235	ASP	-1	-0.766	-0.860	58.972	5.432	5.432	0.000	0.000	0.000	0.000
211	A	236	THR	0	0.010	0.011	57.499	-0.096	-0.096	0.000	0.000	0.000	0.000
212	A	237	ASP	-1	-0.817	-0.878	55.786	5.628	5.628	0.000	0.000	0.000	0.000
213	A	238	VAL	0	0.002	-0.008	51.057	-0.025	-0.025	0.000	0.000	0.000	0.000
214	A	239	GLN	0	-0.045	-0.028	51.015	0.048	0.048	0.000	0.000	0.000	0.000
215	A	240	LEU	0	-0.022	-0.007	45.796	-0.015	-0.015	0.000	0.000	0.000	0.000
216	A	241	VAL	0	0.039	0.011	47.352	0.064	0.064	0.000	0.000	0.000	0.000
217	A	242	ASP	-1	-0.839	-0.938	44.125	6.724	6.724	0.000	0.000	0.000	0.000
218	A	243	HIS	0	0.005	-0.010	37.894	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	244	GLN	0	-0.063	-0.016	43.411	-0.015	-0.015	0.000	0.000	0.000	0.000
220	A	245	LEU	0	-0.046	-0.017	46.518	0.003	0.003	0.000	0.000	0.000	0.000
221	A	246	VAL	0	0.034	0.030	48.188	-0.114	-0.114	0.000	0.000	0.000	0.000
222	A	247	THR	0	-0.010	-0.022	51.001	0.066	0.066	0.000	0.000	0.000	0.000
223	A	248	ILE	0	-0.011	0.013	53.654	-0.079	-0.079	0.000	0.000	0.000	0.000
224	A	249	THR	0	0.002	-0.014	56.285	0.047	0.047	0.000	0.000	0.000	0.000
225	A	250	VAL	0	-0.001	0.002	58.184	-0.048	-0.048	0.000	0.000	0.000	0.000
226	A	251	VAL	0	0.011	0.014	60.935	0.000	0.000	0.000	0.000	0.000	0.000
227	A	252	ASN	0	-0.034	-0.015	63.586	-0.032	-0.032	0.000	0.000	0.000	0.000
228	A	253	GLN	0	-0.046	-0.029	66.154	-0.094	-0.094	0.000	0.000	0.000	0.000
229	A	254	LYS	1	0.926	0.973	69.947	-4.433	-4.433	0.000	0.000	0.000	0.000
230	A	255	LEU	0	-0.024	-0.013	70.949	-0.071	-0.071	0.000	0.000	0.000	0.000
231	A	256	PRO	0	-0.013	-0.006	73.944	0.007	0.007	0.000	0.000	0.000	0.000
232	A	257	ARG	1	0.919	0.967	74.139	-4.191	-4.191	0.000	0.000	0.000	0.000
233	A	258	GLY	0	-0.039	-0.022	78.232	-0.046	-0.046	0.000	0.000	0.000	0.000
234	A	259	ASN	0	0.004	0.013	81.190	0.071	0.071	0.000	0.000	0.000	0.000
235	A	260	VAL	0	-0.007	-0.010	83.929	-0.033	-0.033	0.000	0.000	0.000	0.000
236	A	261	ASP	-1	-0.829	-0.887	86.338	3.599	3.599	0.000	0.000	0.000	0.000
237	A	262	PHE	0	0.053	0.015	84.970	-0.029	-0.029	0.000	0.000	0.000	0.000
238	A	263	MET	0	-0.028	-0.021	90.457	-0.018	-0.018	0.000	0.000	0.000	0.000
239	A	264	LYN	0	-0.023	0.002	91.431	-0.022	-0.022	0.000	0.000	0.000	0.000
240	A	265	VAL	0	-0.001	-0.012	93.936	-0.027	-0.027	0.000	0.000	0.000	0.000
241	A	266	ASP	-1	-0.715	-0.815	97.170	3.188	3.188	0.000	0.000	0.000	0.000
242	A	267	GLY	0	-0.018	-0.035	99.571	-0.020	-0.020	0.000	0.000	0.000	0.000
243	A	268	ARG	1	0.899	0.948	100.422	-3.093	-3.093	0.000	0.000	0.000	0.000
244	A	269	THR	0	-0.006	-0.028	103.739	-0.017	-0.017	0.000	0.000	0.000	0.000
245	A	270	ASN	0	-0.052	-0.024	101.466	0.013	0.013	0.000	0.000	0.000	0.000
246	A	271	THR	0	0.068	0.056	102.155	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	272	SER	0	0.031	0.009	97.443	0.013	0.013	0.000	0.000	0.000	0.000
248	A	273	LEU	0	-0.065	-0.025	95.700	-0.021	-0.021	0.000	0.000	0.000	0.000
249	A	274	GLN	0	0.034	0.040	92.457	0.000	0.000	0.000	0.000	0.000	0.000
250	A	275	GLY	0	-0.013	-0.017	90.316	-0.015	-0.015	0.000	0.000	0.000	0.000
251	A	276	ALA	0	-0.014	0.016	89.868	0.016	0.016	0.000	0.000	0.000	0.000
252	A	277	MET	0	-0.038	-0.016	83.358	0.012	0.012	0.000	0.000	0.000	0.000
253	A	278	PHE	0	0.041	0.011	83.701	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	279	LYS	1	0.857	0.914	74.828	-4.230	-4.230	0.000	0.000	0.000	0.000
255	A	280	VAL	0	-0.019	-0.011	78.299	-0.029	-0.029	0.000	0.000	0.000	0.000
256	A	281	MET	0	-0.044	-0.012	76.000	0.075	0.075	0.000	0.000	0.000	0.000
257	A	282	LYS	1	0.872	0.914	69.606	-4.597	-4.597	0.000	0.000	0.000	0.000
258	A	283	GLU	-1	-0.919	-0.965	74.468	4.279	4.279	0.000	0.000	0.000	0.000
259	A	284	GLU	-1	-0.755	-0.828	69.420	4.619	4.619	0.000	0.000	0.000	0.000
260	A	285	SER	0	-0.037	-0.018	69.011	0.055	0.055	0.000	0.000	0.000	0.000
261	A	286	GLY	0	0.020	0.005	71.055	0.026	0.026	0.000	0.000	0.000	0.000
262	A	287	HIS	0	-0.061	-0.029	68.524	-0.075	-0.075	0.000	0.000	0.000	0.000
263	A	288	TYR	0	-0.010	-0.008	73.510	-0.016	-0.016	0.000	0.000	0.000	0.000
264	A	289	THR	0	-0.004	-0.022	69.612	0.017	0.017	0.000	0.000	0.000	0.000
265	A	290	PRO	0	0.017	-0.015	71.089	-0.053	-0.053	0.000	0.000	0.000	0.000
266	A	291	VAL	0	-0.023	0.008	71.812	0.057	0.057	0.000	0.000	0.000	0.000
267	A	292	LEU	0	0.005	-0.004	67.709	-0.022	-0.022	0.000	0.000	0.000	0.000
268	A	293	GLN	0	-0.025	-0.034	71.761	-0.034	-0.034	0.000	0.000	0.000	0.000
269	A	294	ASN	0	-0.047	-0.027	72.331	0.025	0.025	0.000	0.000	0.000	0.000
270	A	295	GLY	0	0.034	0.024	68.998	-0.010	-0.010	0.000	0.000	0.000	0.000
271	A	296	LYS	1	0.937	0.969	69.931	-4.198	-4.198	0.000	0.000	0.000	0.000
272	A	297	GLU	-1	-0.753	-0.854	71.724	4.368	4.368	0.000	0.000	0.000	0.000
273	A	298	VAL	0	-0.026	0.004	73.650	-0.043	-0.043	0.000	0.000	0.000	0.000
274	A	299	VAL	0	-0.007	-0.008	77.100	-0.019	-0.019	0.000	0.000	0.000	0.000
275	A	300	VAL	0	-0.027	-0.007	80.039	-0.016	-0.016	0.000	0.000	0.000	0.000
276	A	301	THR	0	-0.003	-0.015	83.562	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	302	SER	0	-0.059	-0.037	86.825	0.001	0.001	0.000	0.000	0.000	0.000
278	A	303	GLY	0	0.090	0.045	90.416	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	304	LYS	1	0.930	0.947	92.071	-3.375	-3.375	0.000	0.000	0.000	0.000
280	A	305	ASP	-1	-0.843	-0.918	94.229	3.374	3.374	0.000	0.000	0.000	0.000
281	A	306	GLY	0	-0.006	-0.007	94.517	-0.016	-0.016	0.000	0.000	0.000	0.000
282	A	307	ARG	1	0.811	0.899	91.834	-3.414	-3.414	0.000	0.000	0.000	0.000
283	A	308	PHE	0	0.018	-0.002	86.083	0.018	0.018	0.000	0.000	0.000	0.000
284	A	309	ARG	1	0.736	0.845	84.818	-3.740	-3.740	0.000	0.000	0.000	0.000
285	A	310	VAL	0	0.047	0.046	81.029	0.034	0.034	0.000	0.000	0.000	0.000
286	A	311	GLU	-1	-0.790	-0.878	80.893	3.770	3.770	0.000	0.000	0.000	0.000
287	A	312	GLY	0	-0.020	0.000	77.954	0.058	0.058	0.000	0.000	0.000	0.000
288	A	313	LEU	0	0.002	-0.009	75.883	-0.022	-0.022	0.000	0.000	0.000	0.000
289	A	314	GLU	-1	-0.823	-0.919	72.532	4.277	4.277	0.000	0.000	0.000	0.000
290	A	315	TYR	0	-0.010	-0.015	75.937	-0.047	-0.047	0.000	0.000	0.000	0.000
291	A	316	GLY	0	0.055	0.040	76.455	0.063	0.063	0.000	0.000	0.000	0.000
292	A	317	THR	0	-0.009	-0.009	78.031	-0.067	-0.067	0.000	0.000	0.000	0.000
293	A	318	TYR	0	-0.044	-0.030	75.449	0.082	0.082	0.000	0.000	0.000	0.000
294	A	319	TYR	0	0.033	-0.006	78.257	-0.082	-0.082	0.000	0.000	0.000	0.000
295	A	320	LEU	0	-0.044	0.006	80.745	0.041	0.041	0.000	0.000	0.000	0.000
296	A	321	TRP	0	0.040	0.017	80.246	-0.037	-0.037	0.000	0.000	0.000	0.000
297	A	322	GLU	-1	-0.801	-0.903	82.239	3.632	3.632	0.000	0.000	0.000	0.000
298	A	323	LEU	0	-0.060	-0.036	79.726	0.027	0.027	0.000	0.000	0.000	0.000
299	A	324	GLN	0	-0.009	-0.009	83.736	0.014	0.014	0.000	0.000	0.000	0.000
300	A	325	ALA	0	0.044	0.034	87.193	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	326	PRO	0	0.021	0.015	90.760	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	327	THR	0	0.057	0.008	93.542	0.003	0.003	0.000	0.000	0.000	0.000
303	A	328	GLY	0	0.002	0.011	95.490	-0.035	-0.035	0.000	0.000	0.000	0.000
304	A	329	TYR	0	-0.091	-0.080	95.182	-0.048	-0.048	0.000	0.000	0.000	0.000
305	A	330	VAL	0	-0.066	-0.038	93.605	0.025	0.025	0.000	0.000	0.000	0.000
306	A	331	GLN	0	-0.039	-0.020	86.093	0.004	0.004	0.000	0.000	0.000	0.000
307	A	332	LEU	0	-0.032	-0.018	88.920	-0.036	-0.036	0.000	0.000	0.000	0.000
308	A	333	THR	0	-0.019	-0.015	89.042	0.015	0.015	0.000	0.000	0.000	0.000
309	A	334	SER	0	-0.009	0.000	86.060	0.016	0.016	0.000	0.000	0.000	0.000
310	A	335	PRO	0	-0.023	0.000	82.068	-0.035	-0.035	0.000	0.000	0.000	0.000
311	A	336	VAL	0	-0.006	-0.003	85.012	-0.025	-0.025	0.000	0.000	0.000	0.000
312	A	337	SER	0	-0.015	0.003	83.002	0.039	0.039	0.000	0.000	0.000	0.000
313	A	338	PHE	0	-0.007	-0.010	81.514	-0.056	-0.056	0.000	0.000	0.000	0.000
314	A	339	THR	0	0.001	0.002	82.052	0.038	0.038	0.000	0.000	0.000	0.000
315	A	340	ILE	0	-0.027	0.005	80.567	-0.055	-0.055	0.000	0.000	0.000	0.000
316	A	341	GLY	0	0.032	0.001	81.320	0.047	0.047	0.000	0.000	0.000	0.000
317	A	342	LYS	1	0.968	0.984	83.122	-3.754	-3.754	0.000	0.000	0.000	0.000
318	A	343	ASP	-1	-0.833	-0.905	84.720	3.568	3.568	0.000	0.000	0.000	0.000
319	A	344	THR	0	0.010	0.008	88.084	-0.007	-0.007	0.000	0.000	0.000	0.000
320	A	345	ARG	1	0.779	0.871	89.456	-3.560	-3.560	0.000	0.000	0.000	0.000
321	A	346	LYS	1	0.881	0.947	89.021	-3.575	-3.575	0.000	0.000	0.000	0.000
322	A	347	GLU	-1	-0.801	-0.859	92.005	3.473	3.473	0.000	0.000	0.000	0.000
323	A	348	LEU	0	0.003	-0.007	93.081	0.035	0.035	0.000	0.000	0.000	0.000
324	A	349	VAL	0	-0.015	-0.009	92.617	0.030	0.030	0.000	0.000	0.000	0.000
325	A	350	THR	0	-0.052	-0.047	90.049	-0.026	-0.026	0.000	0.000	0.000	0.000
326	A	351	VAL	0	-0.025	-0.016	92.501	0.012	0.012	0.000	0.000	0.000	0.000
327	A	352	VAL	0	0.011	0.001	89.963	0.006	0.006	0.000	0.000	0.000	0.000
328	A	353	LYS	1	0.894	0.960	93.351	-3.263	-3.263	0.000	0.000	0.000	0.000
329	A	354	ASN	0	0.091	0.040	93.477	0.048	0.048	0.000	0.000	0.000	0.000
330	A	355	ASN	0	-0.035	-0.014	96.092	-0.065	-0.065	0.000	0.000	0.000	0.000
331	A	356	LYS	1	0.914	0.956	97.774	-3.115	-3.115	0.000	0.000	0.000	0.000
332	A	357	ARG	1	0.966	0.974	92.927	-3.427	-3.427	0.000	0.000	0.000	0.000
333	A	358	PRO	0	-0.035	-0.019	99.466	-0.020	-0.020	0.000	0.000	0.000	0.000
334	A	359	ARG	1	0.995	1.014	100.357	-3.191	-3.191	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:GLU)