FMO DATABASE

FMODB ID: G6251

Calculation Name: 1XQV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XQV

Chain ID: A

ChEMBL ID:

UniProt ID: P96084

Base Structure: X-ray

Registration Date: 2023-09-19

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

DOI:

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	289
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4454630.013281
FMO2-HF: Nuclear repulsion	4337780.72493
FMO2-HF: Total energy	-116849.28835
FMO2-MP2: Total energy	-117188.543591

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:4:GLU)

Summations of interaction energy for fragment #1(A:4: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.
-19.558	-13.429	2.583	-3.725	-4.987	0.019

Interaction energy analysis for fragmet #1(A:4:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.924 / q_NPA : -0.963

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	6	ILE	0	0.020	0.023	2.851	-2.314	0.152	0.292	-1.280	-1.478	-0.002
4	A	7	GLU	-1	-0.842	-0.888	3.623	55.067	55.922	0.023	-0.253	-0.625	-0.001
5	A	8	ASN	0	-0.042	-0.026	6.653	-3.053	-3.053	0.000	0.000	0.000	0.000
6	A	9	TYR	0	0.017	0.005	10.219	0.184	0.184	0.000	0.000	0.000	0.000
7	A	10	ALA	0	-0.016	-0.002	13.632	-1.237	-1.237	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.969	0.996	16.389	-12.296	-12.296	0.000	0.000	0.000	0.000
9	A	12	VAL	0	-0.012	-0.005	18.220	-0.436	-0.436	0.000	0.000	0.000	0.000
10	A	13	ASN	0	0.022	0.000	21.249	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	14	GLY	0	-0.060	-0.025	24.447	-0.392	-0.392	0.000	0.000	0.000	0.000
12	A	15	ILE	0	0.018	0.016	21.235	-0.297	-0.297	0.000	0.000	0.000	0.000
13	A	16	TYR	0	-0.083	-0.065	17.799	0.033	0.033	0.000	0.000	0.000	0.000
14	A	17	ILE	0	-0.009	-0.007	15.127	0.152	0.152	0.000	0.000	0.000	0.000
15	A	18	TYR	0	-0.085	-0.095	6.340	0.077	0.077	0.000	0.000	0.000	0.000
16	A	19	TYR	0	0.000	-0.022	10.762	-1.371	-1.371	0.000	0.000	0.000	0.000
17	A	20	LYS	1	0.925	0.969	3.245	-61.039	-60.024	0.056	-0.441	-0.630	0.004
18	A	21	LEU	0	0.008	0.000	7.489	-1.847	-1.847	0.000	0.000	0.000	0.000
19	A	23	LYS	1	0.971	0.976	7.682	-25.183	-25.183	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.038	0.033	8.483	2.309	2.309	0.000	0.000	0.000	0.000
21	A	25	PRO	0	-0.051	-0.028	9.812	-1.080	-1.080	0.000	0.000	0.000	0.000
22	A	26	GLU	-1	-0.867	-0.943	12.049	13.951	13.951	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.909	-0.970	13.897	20.317	20.317	0.000	0.000	0.000	0.000
24	A	28	LYS	1	0.882	0.957	16.103	-15.544	-15.544	0.000	0.000	0.000	0.000
25	A	29	ALA	0	-0.021	-0.015	17.726	-0.918	-0.918	0.000	0.000	0.000	0.000
26	A	30	LYS	1	0.850	0.942	15.925	-16.287	-16.287	0.000	0.000	0.000	0.000
27	A	31	LEU	0	0.020	0.013	15.368	-1.172	-1.172	0.000	0.000	0.000	0.000
28	A	32	MET	0	-0.024	0.005	14.795	1.417	1.417	0.000	0.000	0.000	0.000
29	A	33	THR	0	-0.026	-0.020	13.332	-0.502	-0.502	0.000	0.000	0.000	0.000
30	A	34	MET	0	0.007	0.018	15.843	0.076	0.076	0.000	0.000	0.000	0.000
31	A	35	HIS	0	0.041	0.033	15.087	0.088	0.088	0.000	0.000	0.000	0.000
32	A	36	GLY	0	-0.013	-0.025	17.686	-0.804	-0.804	0.000	0.000	0.000	0.000
33	A	37	ALA	0	0.008	0.028	20.838	0.310	0.310	0.000	0.000	0.000	0.000
34	A	38	PRO	0	0.036	0.035	22.299	-0.116	-0.116	0.000	0.000	0.000	0.000
35	A	39	GLY	0	0.026	0.009	18.605	0.304	0.304	0.000	0.000	0.000	0.000
36	A	40	MET	0	-0.018	-0.013	18.662	-0.045	-0.045	0.000	0.000	0.000	0.000
37	A	41	SER	0	-0.019	-0.027	13.282	-0.226	-0.226	0.000	0.000	0.000	0.000
38	A	42	HIS	0	0.023	-0.007	8.048	3.712	3.712	0.000	0.000	0.000	0.000
39	A	43	ASP	-1	-0.785	-0.872	10.052	30.916	30.916	0.000	0.000	0.000	0.000
40	A	44	TYR	0	0.043	0.016	11.150	1.561	1.561	0.000	0.000	0.000	0.000
41	A	45	LEU	0	0.017	0.012	12.471	-1.257	-1.257	0.000	0.000	0.000	0.000
42	A	46	LEU	0	-0.011	-0.012	6.626	1.699	1.699	0.000	0.000	0.000	0.000
43	A	47	SER	0	0.033	0.027	9.878	2.267	2.267	0.000	0.000	0.000	0.000
44	A	48	LEU	0	0.007	0.005	12.461	-0.756	-0.756	0.000	0.000	0.000	0.000
45	A	49	ARG	1	0.933	0.963	2.386	-82.198	-80.405	2.212	-1.751	-2.254	0.018
46	A	50	ASP	-1	-0.826	-0.903	9.849	27.443	27.443	0.000	0.000	0.000	0.000
47	A	51	MET	0	0.014	0.011	11.961	-1.501	-1.501	0.000	0.000	0.000	0.000
48	A	52	THR	0	-0.053	-0.004	8.744	-0.936	-0.936	0.000	0.000	0.000	0.000
49	A	53	LYS	1	0.892	0.929	10.626	-25.319	-25.319	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.925	-0.958	13.134	16.419	16.419	0.000	0.000	0.000	0.000
51	A	55	GLY	0	-0.034	-0.011	14.640	-1.075	-1.075	0.000	0.000	0.000	0.000
52	A	56	ILE	0	-0.030	-0.007	14.914	-0.754	-0.754	0.000	0.000	0.000	0.000
53	A	57	THR	0	-0.001	-0.001	11.725	1.979	1.979	0.000	0.000	0.000	0.000
54	A	58	VAL	0	0.005	0.009	10.503	-1.636	-1.636	0.000	0.000	0.000	0.000
55	A	59	LEU	0	-0.056	-0.025	10.114	3.083	3.083	0.000	0.000	0.000	0.000
56	A	60	PHE	0	0.013	0.009	7.818	-0.970	-0.970	0.000	0.000	0.000	0.000
57	A	61	TYR	0	-0.009	-0.018	10.675	0.992	0.992	0.000	0.000	0.000	0.000
58	A	62	ASP	-1	-0.742	-0.838	12.390	25.154	25.154	0.000	0.000	0.000	0.000
59	A	63	GLN	0	0.045	0.023	14.470	-0.247	-0.247	0.000	0.000	0.000	0.000
60	A	64	PHE	0	0.033	0.011	18.166	0.121	0.121	0.000	0.000	0.000	0.000
61	A	65	GLY	0	-0.017	-0.019	20.705	-0.243	-0.243	0.000	0.000	0.000	0.000
62	A	66	CYS	0	-0.091	-0.021	17.922	-0.390	-0.390	0.000	0.000	0.000	0.000
63	A	67	GLY	0	0.018	0.001	14.706	0.649	0.649	0.000	0.000	0.000	0.000
64	A	68	ARG	1	0.761	0.866	8.967	-32.032	-32.032	0.000	0.000	0.000	0.000
65	A	69	SER	0	-0.015	-0.001	14.398	0.034	0.034	0.000	0.000	0.000	0.000
66	A	70	GLU	-1	-0.835	-0.895	16.764	13.433	13.433	0.000	0.000	0.000	0.000
67	A	71	GLU	-1	-0.883	-0.953	20.250	12.489	12.489	0.000	0.000	0.000	0.000
68	A	72	PRO	0	-0.039	0.000	23.266	-0.369	-0.369	0.000	0.000	0.000	0.000
69	A	73	ASP	-1	-0.806	-0.904	25.992	9.697	9.697	0.000	0.000	0.000	0.000
70	A	74	GLN	0	0.071	0.018	29.181	0.022	0.022	0.000	0.000	0.000	0.000
71	A	75	SER	0	-0.128	-0.060	30.780	0.006	0.006	0.000	0.000	0.000	0.000
72	A	76	LYS	1	0.911	0.950	28.327	-10.787	-10.787	0.000	0.000	0.000	0.000
73	A	77	PHE	0	-0.016	0.002	26.570	0.457	0.457	0.000	0.000	0.000	0.000
74	A	78	THR	0	0.030	0.000	28.502	-0.094	-0.094	0.000	0.000	0.000	0.000
75	A	79	ILE	0	0.057	0.018	27.226	0.387	0.387	0.000	0.000	0.000	0.000
76	A	80	ASP	-1	-0.888	-0.951	27.466	10.239	10.239	0.000	0.000	0.000	0.000
77	A	81	TYR	0	-0.054	-0.021	24.472	-0.108	-0.108	0.000	0.000	0.000	0.000
78	A	82	GLY	0	0.042	0.008	23.878	0.362	0.362	0.000	0.000	0.000	0.000
79	A	83	VAL	0	-0.032	-0.004	23.454	0.594	0.594	0.000	0.000	0.000	0.000
80	A	84	GLU	-1	-0.815	-0.890	25.015	11.074	11.074	0.000	0.000	0.000	0.000
81	A	85	GLU	-1	-0.818	-0.913	20.252	15.540	15.540	0.000	0.000	0.000	0.000
82	A	86	ALA	0	0.010	0.001	20.211	0.653	0.653	0.000	0.000	0.000	0.000
83	A	87	GLU	-1	-0.761	-0.824	20.903	13.190	13.190	0.000	0.000	0.000	0.000
84	A	88	ALA	0	-0.008	-0.002	22.796	0.055	0.055	0.000	0.000	0.000	0.000
85	A	89	LEU	0	-0.040	-0.023	15.001	0.298	0.298	0.000	0.000	0.000	0.000
86	A	90	ARG	1	0.823	0.863	18.434	-12.593	-12.593	0.000	0.000	0.000	0.000
87	A	91	SER	0	-0.018	0.006	19.783	0.215	0.215	0.000	0.000	0.000	0.000
88	A	92	LYS	1	0.915	0.959	17.049	-16.490	-16.490	0.000	0.000	0.000	0.000
89	A	93	LEU	0	-0.070	-0.034	13.856	0.383	0.383	0.000	0.000	0.000	0.000
90	A	94	PHE	0	-0.002	-0.016	14.615	0.588	0.588	0.000	0.000	0.000	0.000
91	A	95	GLY	0	0.031	0.036	19.790	-0.568	-0.568	0.000	0.000	0.000	0.000
92	A	96	ASN	0	-0.041	-0.032	23.216	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	97	GLU	-1	-0.885	-0.927	20.527	15.117	15.117	0.000	0.000	0.000	0.000
94	A	98	LYS	1	0.890	0.955	23.287	-10.867	-10.867	0.000	0.000	0.000	0.000
95	A	99	VAL	0	-0.009	-0.003	19.345	0.313	0.313	0.000	0.000	0.000	0.000
96	A	100	PHE	0	-0.016	0.015	19.930	-0.704	-0.704	0.000	0.000	0.000	0.000
97	A	101	LEU	0	0.003	0.002	19.583	0.827	0.827	0.000	0.000	0.000	0.000
98	A	102	MET	0	0.004	0.007	18.031	-0.379	-0.379	0.000	0.000	0.000	0.000
99	A	103	GLY	0	0.025	0.001	19.215	0.568	0.568	0.000	0.000	0.000	0.000
100	A	104	SER	0	0.009	0.019	18.969	-0.309	-0.309	0.000	0.000	0.000	0.000
101	A	105	SER	0	0.051	0.005	21.058	-0.140	-0.140	0.000	0.000	0.000	0.000
102	A	106	TYR	0	-0.016	-0.024	23.863	-0.518	-0.518	0.000	0.000	0.000	0.000
103	A	107	GLY	0	0.048	0.034	21.070	-0.251	-0.251	0.000	0.000	0.000	0.000
104	A	108	GLY	0	-0.005	-0.013	22.092	-0.040	-0.040	0.000	0.000	0.000	0.000
105	A	109	ALA	0	-0.023	-0.008	24.386	-0.355	-0.355	0.000	0.000	0.000	0.000
106	A	110	LEU	0	-0.015	-0.004	21.547	-0.435	-0.435	0.000	0.000	0.000	0.000
107	A	111	ALA	0	0.053	0.005	22.942	-0.195	-0.195	0.000	0.000	0.000	0.000
108	A	112	LEU	0	-0.055	-0.020	24.614	-0.379	-0.379	0.000	0.000	0.000	0.000
109	A	113	ALA	0	-0.007	-0.004	28.098	-0.399	-0.399	0.000	0.000	0.000	0.000
110	A	114	TYR	0	-0.023	-0.042	24.228	-0.179	-0.179	0.000	0.000	0.000	0.000
111	A	115	ALA	0	0.017	0.008	27.129	-0.259	-0.259	0.000	0.000	0.000	0.000
112	A	116	VAL	0	-0.053	-0.026	28.569	-0.317	-0.317	0.000	0.000	0.000	0.000
113	A	117	LYS	1	0.815	0.903	30.525	-10.418	-10.418	0.000	0.000	0.000	0.000
114	A	118	TYR	0	-0.050	-0.054	27.308	-0.304	-0.304	0.000	0.000	0.000	0.000
115	A	119	GLN	0	0.067	0.031	28.054	0.459	0.459	0.000	0.000	0.000	0.000
116	A	120	ASP	-1	-0.909	-0.943	29.182	9.826	9.826	0.000	0.000	0.000	0.000
117	A	121	HIS	0	-0.065	-0.036	25.232	0.130	0.130	0.000	0.000	0.000	0.000
118	A	122	LEU	0	-0.040	-0.023	23.331	0.640	0.640	0.000	0.000	0.000	0.000
119	A	123	LYS	1	0.852	0.911	23.991	-13.475	-13.475	0.000	0.000	0.000	0.000
120	A	124	GLY	0	0.019	0.002	25.105	-0.364	-0.364	0.000	0.000	0.000	0.000
121	A	125	LEU	0	-0.026	-0.002	24.315	0.489	0.489	0.000	0.000	0.000	0.000
122	A	126	ILE	0	0.013	0.006	20.808	-0.230	-0.230	0.000	0.000	0.000	0.000
123	A	127	VAL	0	-0.011	0.004	22.959	0.413	0.413	0.000	0.000	0.000	0.000
124	A	128	SER	0	0.005	0.004	21.780	-0.113	-0.113	0.000	0.000	0.000	0.000
125	A	129	GLY	0	0.087	0.035	23.586	0.359	0.359	0.000	0.000	0.000	0.000
126	A	130	GLY	0	-0.021	-0.012	26.063	0.124	0.124	0.000	0.000	0.000	0.000
127	A	131	LEU	0	-0.026	-0.028	26.898	-0.410	-0.410	0.000	0.000	0.000	0.000
128	A	132	SER	0	0.011	-0.024	30.056	0.196	0.196	0.000	0.000	0.000	0.000
129	A	133	SER	0	0.002	0.012	32.699	-0.192	-0.192	0.000	0.000	0.000	0.000
130	A	134	VAL	0	0.042	0.059	31.892	0.173	0.173	0.000	0.000	0.000	0.000
131	A	135	PRO	0	0.032	0.015	34.183	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	136	LEU	0	-0.023	-0.013	36.236	-0.186	-0.186	0.000	0.000	0.000	0.000
133	A	137	THR	0	0.025	-0.018	31.076	0.036	0.036	0.000	0.000	0.000	0.000
134	A	138	VAL	0	0.025	0.016	34.428	0.032	0.032	0.000	0.000	0.000	0.000
135	A	139	LYS	1	0.883	0.955	36.157	-8.166	-8.166	0.000	0.000	0.000	0.000
136	A	140	GLU	-1	-0.810	-0.910	35.931	8.450	8.450	0.000	0.000	0.000	0.000
137	A	141	MET	0	0.023	0.013	30.100	-0.055	-0.055	0.000	0.000	0.000	0.000
138	A	142	ASN	0	0.005	0.008	35.652	0.162	0.162	0.000	0.000	0.000	0.000
139	A	143	ARG	1	0.838	0.937	36.853	-8.771	-8.771	0.000	0.000	0.000	0.000
140	A	144	LEU	0	-0.030	-0.007	33.320	-0.082	-0.082	0.000	0.000	0.000	0.000
141	A	145	ILE	0	-0.003	0.005	35.635	-0.045	-0.045	0.000	0.000	0.000	0.000
142	A	146	ASP	-1	-0.851	-0.935	38.519	7.511	7.511	0.000	0.000	0.000	0.000
143	A	147	GLU	-1	-0.883	-0.942	38.742	8.261	8.261	0.000	0.000	0.000	0.000
144	A	148	LEU	0	-0.057	-0.014	35.303	0.102	0.102	0.000	0.000	0.000	0.000
145	A	149	PRO	0	-0.012	0.008	38.310	-0.272	-0.272	0.000	0.000	0.000	0.000
146	A	150	ALA	0	-0.004	-0.020	41.466	0.075	0.075	0.000	0.000	0.000	0.000
147	A	151	LYS	1	0.980	1.002	39.291	-8.297	-8.297	0.000	0.000	0.000	0.000
148	A	152	TYR	0	0.027	0.009	36.659	0.016	0.016	0.000	0.000	0.000	0.000
149	A	153	ARG	1	0.920	0.972	39.545	-7.392	-7.392	0.000	0.000	0.000	0.000
150	A	154	ASP	-1	-0.934	-0.987	41.209	7.216	7.216	0.000	0.000	0.000	0.000
151	A	155	ALA	0	-0.020	-0.005	39.704	-0.094	-0.094	0.000	0.000	0.000	0.000
152	A	156	ILE	0	-0.005	-0.004	35.950	0.008	0.008	0.000	0.000	0.000	0.000
153	A	157	LYS	1	0.878	0.936	39.573	-7.501	-7.501	0.000	0.000	0.000	0.000
154	A	158	LYS	1	0.955	0.992	42.789	-7.196	-7.196	0.000	0.000	0.000	0.000
155	A	159	TYR	0	-0.018	-0.013	40.566	-0.175	-0.175	0.000	0.000	0.000	0.000
156	A	160	GLY	0	0.047	0.032	39.628	0.101	0.101	0.000	0.000	0.000	0.000
157	A	161	SER	0	-0.079	-0.043	40.449	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	162	SER	0	-0.067	-0.029	43.593	-0.117	-0.117	0.000	0.000	0.000	0.000
159	A	163	GLY	0	-0.016	0.003	39.927	-0.031	-0.031	0.000	0.000	0.000	0.000
160	A	164	SER	0	-0.019	-0.004	39.791	0.015	0.015	0.000	0.000	0.000	0.000
161	A	165	TYR	0	0.005	-0.023	34.559	0.039	0.039	0.000	0.000	0.000	0.000
162	A	166	GLU	-1	-0.877	-0.935	35.034	8.680	8.680	0.000	0.000	0.000	0.000
163	A	167	ASN	0	-0.002	0.002	36.512	0.100	0.100	0.000	0.000	0.000	0.000
164	A	168	PRO	0	0.027	0.006	36.399	0.243	0.243	0.000	0.000	0.000	0.000
165	A	169	GLU	-1	-0.888	-0.958	36.357	7.923	7.923	0.000	0.000	0.000	0.000
166	A	170	TYR	0	-0.035	0.000	34.394	0.186	0.186	0.000	0.000	0.000	0.000
167	A	171	GLN	0	0.048	0.011	31.177	0.176	0.176	0.000	0.000	0.000	0.000
168	A	172	GLU	-1	-0.963	-0.972	32.395	9.194	9.194	0.000	0.000	0.000	0.000
169	A	173	ALA	0	0.002	-0.013	33.569	0.183	0.183	0.000	0.000	0.000	0.000
170	A	174	VAL	0	0.004	0.020	29.754	0.162	0.162	0.000	0.000	0.000	0.000
171	A	175	ASN	0	0.053	0.025	27.722	0.753	0.753	0.000	0.000	0.000	0.000
172	A	176	TYR	0	-0.011	-0.001	29.424	0.283	0.283	0.000	0.000	0.000	0.000
173	A	177	PHE	0	0.026	-0.009	30.315	0.122	0.122	0.000	0.000	0.000	0.000
174	A	178	TYR	0	0.089	0.031	26.269	0.033	0.033	0.000	0.000	0.000	0.000
175	A	179	HIS	1	0.851	0.934	25.108	-12.318	-12.318	0.000	0.000	0.000	0.000
176	A	180	GLN	0	-0.038	-0.014	28.051	-0.266	-0.266	0.000	0.000	0.000	0.000
177	A	181	HIS	1	0.848	0.899	29.199	-10.467	-10.467	0.000	0.000	0.000	0.000
178	A	182	LEU	0	-0.005	0.017	22.774	0.052	0.052	0.000	0.000	0.000	0.000
179	A	183	LEU	0	0.023	-0.005	19.739	0.600	0.600	0.000	0.000	0.000	0.000
180	A	184	ARG	1	0.884	0.949	24.185	-11.037	-11.037	0.000	0.000	0.000	0.000
181	A	185	SER	0	-0.050	-0.047	25.539	0.292	0.292	0.000	0.000	0.000	0.000
182	A	186	GLU	-1	-0.819	-0.899	22.035	15.371	15.371	0.000	0.000	0.000	0.000
183	A	187	ASP	-1	-0.956	-0.960	20.809	14.012	14.012	0.000	0.000	0.000	0.000
184	A	188	TRP	0	-0.120	-0.077	19.715	0.844	0.844	0.000	0.000	0.000	0.000
185	A	189	PRO	0	0.038	0.042	14.461	0.100	0.100	0.000	0.000	0.000	0.000
186	A	190	PRO	0	0.034	-0.009	12.168	-0.421	-0.421	0.000	0.000	0.000	0.000
187	A	191	GLU	-1	-0.892	-0.955	9.848	30.472	30.472	0.000	0.000	0.000	0.000
188	A	192	VAL	0	0.019	0.003	12.744	-0.580	-0.580	0.000	0.000	0.000	0.000
189	A	193	LEU	0	-0.013	-0.004	16.433	-0.883	-0.883	0.000	0.000	0.000	0.000
190	A	194	LYS	1	0.935	0.983	11.477	-27.161	-27.161	0.000	0.000	0.000	0.000
191	A	195	SER	0	-0.005	-0.033	14.589	-0.359	-0.359	0.000	0.000	0.000	0.000
192	A	196	LEU	0	-0.038	-0.011	16.193	-0.935	-0.935	0.000	0.000	0.000	0.000
193	A	197	GLU	-1	-0.896	-0.944	17.717	17.011	17.011	0.000	0.000	0.000	0.000
194	A	198	TYR	0	-0.050	-0.032	13.202	0.133	0.133	0.000	0.000	0.000	0.000
195	A	199	ALA	0	-0.008	0.005	18.914	-0.621	-0.621	0.000	0.000	0.000	0.000
196	A	200	GLU	-1	-0.979	-0.974	21.949	11.983	11.983	0.000	0.000	0.000	0.000
197	A	201	ARG	1	0.857	0.934	18.658	-16.666	-16.666	0.000	0.000	0.000	0.000
198	A	202	ARG	1	0.818	0.937	18.471	-16.357	-16.357	0.000	0.000	0.000	0.000
199	A	203	ASN	0	-0.014	-0.025	23.226	-0.722	-0.722	0.000	0.000	0.000	0.000
200	A	204	VAL	0	0.049	0.028	23.383	-0.435	-0.435	0.000	0.000	0.000	0.000
201	A	205	TYR	0	0.023	0.024	24.014	-0.385	-0.385	0.000	0.000	0.000	0.000
202	A	206	ARG	1	0.945	0.977	25.837	-11.191	-11.191	0.000	0.000	0.000	0.000
203	A	207	ILE	0	-0.053	-0.022	28.819	-0.415	-0.415	0.000	0.000	0.000	0.000
204	A	208	MET	0	-0.011	-0.008	26.949	-0.191	-0.191	0.000	0.000	0.000	0.000
205	A	209	ASN	0	0.001	-0.002	26.216	0.123	0.123	0.000	0.000	0.000	0.000
206	A	210	GLY	0	0.057	0.026	29.369	-0.500	-0.500	0.000	0.000	0.000	0.000
207	A	211	PRO	0	-0.043	-0.014	29.644	0.390	0.390	0.000	0.000	0.000	0.000
208	A	212	ASN	0	0.026	0.026	29.095	0.248	0.248	0.000	0.000	0.000	0.000
209	A	213	GLU	-1	-0.758	-0.887	26.616	12.160	12.160	0.000	0.000	0.000	0.000
210	A	214	PHE	0	0.012	0.001	29.715	-0.156	-0.156	0.000	0.000	0.000	0.000
211	A	215	THR	0	-0.105	-0.060	32.772	-0.514	-0.514	0.000	0.000	0.000	0.000
212	A	216	ILE	0	0.006	0.005	31.459	0.146	0.146	0.000	0.000	0.000	0.000
213	A	217	THR	0	-0.044	-0.039	33.910	-0.238	-0.238	0.000	0.000	0.000	0.000
214	A	218	GLY	0	0.035	0.027	32.500	-0.208	-0.208	0.000	0.000	0.000	0.000
215	A	219	THR	0	-0.043	-0.044	31.938	-0.203	-0.203	0.000	0.000	0.000	0.000
216	A	220	ILE	0	-0.027	-0.002	29.643	-0.159	-0.159	0.000	0.000	0.000	0.000
217	A	221	LYS	1	0.931	0.961	32.940	-8.466	-8.466	0.000	0.000	0.000	0.000
218	A	222	ASP	-1	-0.875	-0.944	35.354	8.067	8.067	0.000	0.000	0.000	0.000
219	A	223	TRP	0	-0.085	-0.028	30.336	-0.097	-0.097	0.000	0.000	0.000	0.000
220	A	224	ASP	-1	-0.783	-0.921	34.928	8.721	8.721	0.000	0.000	0.000	0.000
221	A	225	ILE	0	0.012	0.027	31.372	-0.201	-0.201	0.000	0.000	0.000	0.000
222	A	226	THR	0	0.048	0.012	35.754	0.128	0.128	0.000	0.000	0.000	0.000
223	A	227	ASP	-1	-0.996	-0.988	37.186	8.058	8.058	0.000	0.000	0.000	0.000
224	A	228	LYS	1	0.936	0.953	36.085	-8.430	-8.430	0.000	0.000	0.000	0.000
225	A	229	ILE	0	0.029	0.016	32.435	0.047	0.047	0.000	0.000	0.000	0.000
226	A	230	SER	0	0.000	-0.001	34.906	0.053	0.053	0.000	0.000	0.000	0.000
227	A	231	ALA	0	-0.085	-0.037	36.173	-0.116	-0.116	0.000	0.000	0.000	0.000
228	A	232	ILE	0	-0.036	-0.003	30.197	0.026	0.026	0.000	0.000	0.000	0.000
229	A	233	LYS	1	0.850	0.924	33.741	-8.671	-8.671	0.000	0.000	0.000	0.000
230	A	234	ILE	0	0.031	0.031	27.643	-0.076	-0.076	0.000	0.000	0.000	0.000
231	A	235	PRO	0	0.024	0.014	28.712	-0.052	-0.052	0.000	0.000	0.000	0.000
232	A	236	THR	0	-0.006	-0.010	28.060	0.466	0.466	0.000	0.000	0.000	0.000
233	A	237	LEU	0	0.012	0.026	24.025	-0.319	-0.319	0.000	0.000	0.000	0.000
234	A	238	ILE	0	-0.021	-0.016	26.442	0.359	0.359	0.000	0.000	0.000	0.000
235	A	239	THR	0	0.055	0.029	24.398	-0.025	-0.025	0.000	0.000	0.000	0.000
236	A	240	VAL	0	-0.040	-0.012	26.739	0.130	0.130	0.000	0.000	0.000	0.000
237	A	241	GLY	0	0.053	0.035	27.983	-0.112	-0.112	0.000	0.000	0.000	0.000
238	A	242	GLU	-1	-0.909	-0.967	28.756	9.358	9.358	0.000	0.000	0.000	0.000
239	A	243	TYR	0	-0.073	-0.032	30.662	-0.374	-0.374	0.000	0.000	0.000	0.000
240	A	244	ASP	-1	-0.738	-0.870	27.174	12.492	12.492	0.000	0.000	0.000	0.000
241	A	245	GLH	0	-0.056	-0.043	26.765	-0.375	-0.375	0.000	0.000	0.000	0.000
242	A	246	VAL	0	-0.055	-0.015	27.673	-0.426	-0.426	0.000	0.000	0.000	0.000
243	A	247	THR	0	0.001	-0.023	30.375	0.089	0.089	0.000	0.000	0.000	0.000
244	A	248	PRO	0	0.088	0.038	32.585	0.025	0.025	0.000	0.000	0.000	0.000
245	A	249	ASN	0	-0.045	-0.037	33.516	-0.234	-0.234	0.000	0.000	0.000	0.000
246	A	250	VAL	0	-0.003	-0.002	32.129	-0.203	-0.203	0.000	0.000	0.000	0.000
247	A	251	ALA	0	0.045	0.020	30.797	0.009	0.009	0.000	0.000	0.000	0.000
248	A	252	ARG	1	0.801	0.885	32.444	-8.278	-8.278	0.000	0.000	0.000	0.000
249	A	253	VAL	0	-0.034	-0.010	35.842	-0.187	-0.187	0.000	0.000	0.000	0.000
250	A	254	ILE	0	-0.011	-0.006	30.096	-0.119	-0.119	0.000	0.000	0.000	0.000
251	A	255	HIS	0	-0.057	-0.037	33.705	-0.196	-0.196	0.000	0.000	0.000	0.000
252	A	256	GLU	-1	-0.843	-0.898	34.672	7.965	7.965	0.000	0.000	0.000	0.000
253	A	257	LYS	1	0.843	0.943	36.536	-8.325	-8.325	0.000	0.000	0.000	0.000
254	A	258	ILE	0	0.024	0.028	31.400	-0.112	-0.112	0.000	0.000	0.000	0.000
255	A	259	ALA	0	-0.013	-0.009	35.454	0.006	0.006	0.000	0.000	0.000	0.000
256	A	260	GLY	0	-0.006	-0.011	35.420	0.162	0.162	0.000	0.000	0.000	0.000
257	A	261	SER	0	-0.020	0.011	31.980	0.241	0.241	0.000	0.000	0.000	0.000
258	A	262	GLU	-1	-0.918	-0.963	29.994	10.635	10.635	0.000	0.000	0.000	0.000
259	A	263	LEU	0	-0.007	-0.003	30.556	0.351	0.351	0.000	0.000	0.000	0.000
260	A	264	HIS	0	-0.005	-0.003	28.487	-0.230	-0.230	0.000	0.000	0.000	0.000
261	A	265	VAL	0	-0.018	-0.021	29.418	0.265	0.265	0.000	0.000	0.000	0.000
262	A	266	PHE	0	0.004	-0.005	24.750	-0.306	-0.306	0.000	0.000	0.000	0.000
263	A	267	ARG	1	0.938	0.955	29.266	-9.640	-9.640	0.000	0.000	0.000	0.000
264	A	268	ASP	-1	-0.921	-0.950	29.940	10.617	10.617	0.000	0.000	0.000	0.000
265	A	269	CYS	0	-0.044	0.003	25.908	0.437	0.437	0.000	0.000	0.000	0.000
266	A	270	SER	0	-0.147	-0.116	25.525	-0.568	-0.568	0.000	0.000	0.000	0.000
267	A	271	HIS	0	-0.031	-0.025	22.846	0.422	0.422	0.000	0.000	0.000	0.000
268	A	272	LEU	0	-0.030	-0.016	18.768	0.501	0.501	0.000	0.000	0.000	0.000
269	A	273	THR	0	0.076	0.029	20.992	0.417	0.417	0.000	0.000	0.000	0.000
270	A	274	MET	0	-0.090	-0.021	16.257	-0.228	-0.228	0.000	0.000	0.000	0.000
271	A	275	TRP	0	-0.097	-0.089	12.277	1.458	1.458	0.000	0.000	0.000	0.000
272	A	276	GLU	-1	-0.703	-0.803	18.806	13.525	13.525	0.000	0.000	0.000	0.000
273	A	277	ASP	-1	-0.866	-0.939	21.739	13.252	13.252	0.000	0.000	0.000	0.000
274	A	278	ARG	1	0.843	0.928	11.193	-25.430	-25.430	0.000	0.000	0.000	0.000
275	A	279	GLU	-1	-0.922	-0.972	18.572	17.572	17.572	0.000	0.000	0.000	0.000
276	A	280	GLY	0	0.040	0.021	19.916	-0.095	-0.095	0.000	0.000	0.000	0.000
277	A	281	TYR	0	-0.023	-0.038	18.039	0.026	0.026	0.000	0.000	0.000	0.000
278	A	282	ASN	0	0.054	0.004	14.946	-0.547	-0.547	0.000	0.000	0.000	0.000
279	A	283	LYS	1	0.934	0.988	18.557	-13.721	-13.721	0.000	0.000	0.000	0.000
280	A	284	LEU	0	-0.010	0.007	21.244	-0.505	-0.505	0.000	0.000	0.000	0.000
281	A	285	LEU	0	0.004	-0.005	18.763	-0.385	-0.385	0.000	0.000	0.000	0.000
282	A	286	SER	0	-0.007	-0.026	18.495	-0.483	-0.483	0.000	0.000	0.000	0.000
283	A	287	ASP	-1	-0.912	-0.955	20.328	11.681	11.681	0.000	0.000	0.000	0.000
284	A	288	PHE	0	0.033	0.015	23.775	-0.444	-0.444	0.000	0.000	0.000	0.000
285	A	289	ILE	0	-0.022	-0.021	19.661	-0.321	-0.321	0.000	0.000	0.000	0.000
286	A	290	LEU	0	-0.018	-0.035	20.269	-0.455	-0.455	0.000	0.000	0.000	0.000
287	A	291	LYS	1	0.859	0.951	23.760	-11.546	-11.546	0.000	0.000	0.000	0.000
288	A	292	HIS	0	-0.059	-0.019	26.091	-0.905	-0.905	0.000	0.000	0.000	0.000
289	A	293	LEU	0	-0.036	0.013	22.224	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLU)