FMO DATABASE

FMODB ID: 7GV6K

Calculation Name: 3QJL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QJL

Chain ID: A

ChEMBL ID:

UniProt ID: O58088

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:

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	240
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3221243.529682
FMO2-HF: Nuclear repulsion	3125375.086253
FMO2-HF: Total energy	-95868.443428
FMO2-MP2: Total energy	-96150.698818

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-57.982	-47.447	31.276	-15.205	-26.604	0.023

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / q_NPA : 0.045

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	2	ARG	1	0.847	0.909	1.960	-41.273	-39.272	14.942	-7.480	-9.463	0.045
4	A	3	ILE	0	0.010	0.012	4.075	-0.840	-0.735	0.002	-0.035	-0.071	0.000
5	A	4	GLU	-1	-0.837	-0.907	7.851	1.562	1.562	0.000	0.000	0.000	0.000
6	A	5	VAL	0	0.034	0.024	11.025	-0.232	-0.232	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.833	0.896	13.897	-0.379	-0.379	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.022	-0.003	17.239	-0.054	-0.054	0.000	0.000	0.000	0.000
9	A	8	LEU	0	0.057	0.018	20.015	0.013	0.013	0.000	0.000	0.000	0.000
10	A	9	PRO	0	-0.025	-0.017	23.730	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	10	LEU	0	0.001	0.004	26.195	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	11	LYS	1	0.928	0.973	29.187	-0.183	-0.183	0.000	0.000	0.000	0.000
13	A	12	ASP	-1	-0.847	-0.925	31.334	0.175	0.175	0.000	0.000	0.000	0.000
14	A	13	ASN	0	-0.093	-0.047	32.836	0.004	0.004	0.000	0.000	0.000	0.000
15	A	14	PRO	0	0.040	0.040	28.119	0.001	0.001	0.000	0.000	0.000	0.000
16	A	15	ILE	0	-0.002	-0.029	28.792	0.011	0.011	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.010	0.006	21.315	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	17	PRO	0	0.054	0.033	25.767	0.004	0.004	0.000	0.000	0.000	0.000
19	A	18	PHE	0	-0.023	-0.016	24.698	0.042	0.042	0.000	0.000	0.000	0.000
20	A	19	ASN	0	-0.048	-0.020	23.310	0.055	0.055	0.000	0.000	0.000	0.000
21	A	20	TYR	0	0.139	0.072	17.765	0.028	0.028	0.000	0.000	0.000	0.000
22	A	21	ASN	0	-0.088	-0.029	17.300	-0.049	-0.049	0.000	0.000	0.000	0.000
23	A	22	TYR	0	0.080	0.022	19.129	0.018	0.018	0.000	0.000	0.000	0.000
24	A	23	GLU	-1	-0.823	-0.885	21.376	0.312	0.312	0.000	0.000	0.000	0.000
25	A	24	VAL	0	0.022	0.006	16.212	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	25	TYR	0	-0.007	-0.003	16.184	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	26	SER	0	-0.046	-0.039	17.740	-0.041	-0.041	0.000	0.000	0.000	0.000
28	A	27	GLN	0	0.057	0.021	20.490	-0.033	-0.033	0.000	0.000	0.000	0.000
29	A	28	ILE	0	0.012	0.007	13.768	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	29	LEU	0	-0.053	-0.014	17.511	-0.053	-0.053	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.938	-0.969	18.607	0.140	0.140	0.000	0.000	0.000	0.000
32	A	31	LYS	1	0.841	0.915	18.891	-0.255	-0.255	0.000	0.000	0.000	0.000
33	A	32	VAL	0	0.021	-0.012	14.845	-0.032	-0.032	0.000	0.000	0.000	0.000
34	A	33	ASN	0	-0.066	-0.034	18.179	-0.053	-0.053	0.000	0.000	0.000	0.000
35	A	34	SER	0	-0.046	-0.015	21.136	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	35	ILE	0	-0.032	-0.005	19.455	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	36	GLU	-1	-0.826	-0.904	17.005	-0.233	-0.233	0.000	0.000	0.000	0.000
38	A	37	PRO	0	0.057	0.023	18.893	0.011	0.011	0.000	0.000	0.000	0.000
39	A	38	THR	0	-0.086	-0.043	18.291	0.028	0.028	0.000	0.000	0.000	0.000
40	A	39	ILE	0	0.095	0.043	13.572	0.007	0.007	0.000	0.000	0.000	0.000
41	A	40	ALA	0	0.003	0.016	15.910	0.044	0.044	0.000	0.000	0.000	0.000
42	A	41	LYS	1	0.903	0.937	17.847	0.032	0.032	0.000	0.000	0.000	0.000
43	A	42	LEU	0	-0.007	0.000	13.029	0.016	0.016	0.000	0.000	0.000	0.000
44	A	43	LEU	0	-0.017	-0.007	12.494	0.068	0.068	0.000	0.000	0.000	0.000
45	A	44	SER	0	0.011	0.004	14.881	0.072	0.072	0.000	0.000	0.000	0.000
46	A	45	SER	0	-0.030	0.003	15.971	0.007	0.007	0.000	0.000	0.000	0.000
47	A	46	PRO	0	-0.025	-0.031	16.671	0.067	0.067	0.000	0.000	0.000	0.000
48	A	47	HIS	0	-0.034	-0.017	15.611	0.069	0.069	0.000	0.000	0.000	0.000
49	A	48	GLY	0	-0.019	0.009	13.114	0.007	0.007	0.000	0.000	0.000	0.000
50	A	49	PHE	0	0.101	0.036	10.554	0.060	0.060	0.000	0.000	0.000	0.000
51	A	50	TRP	0	-0.008	0.010	7.985	-0.061	-0.061	0.000	0.000	0.000	0.000
52	A	51	THR	0	-0.042	-0.017	7.828	0.289	0.289	0.000	0.000	0.000	0.000
53	A	52	PHE	0	0.011	0.014	8.584	0.197	0.197	0.000	0.000	0.000	0.000
54	A	53	SER	0	-0.029	-0.031	10.243	-0.082	-0.082	0.000	0.000	0.000	0.000
55	A	54	ARG	1	0.935	0.960	11.726	-1.033	-1.033	0.000	0.000	0.000	0.000
56	A	55	ILE	0	0.067	0.048	14.499	0.156	0.156	0.000	0.000	0.000	0.000
57	A	56	ILE	0	-0.086	-0.041	13.943	-0.089	-0.089	0.000	0.000	0.000	0.000
58	A	57	VAL	0	0.074	0.044	17.003	-0.050	-0.050	0.000	0.000	0.000	0.000
59	A	58	ARG	1	0.882	0.937	14.695	-0.867	-0.867	0.000	0.000	0.000	0.000
60	A	59	LYS	1	0.938	0.970	21.101	-0.310	-0.310	0.000	0.000	0.000	0.000
61	A	60	ARG	1	0.931	0.970	22.255	-0.484	-0.484	0.000	0.000	0.000	0.000
62	A	61	LYS	1	0.889	0.934	26.577	-0.238	-0.238	0.000	0.000	0.000	0.000
63	A	62	ILE	0	-0.029	-0.021	26.397	0.021	0.021	0.000	0.000	0.000	0.000
64	A	63	LEU	0	0.052	0.039	30.204	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	64	PRO	0	-0.005	-0.012	31.816	0.009	0.009	0.000	0.000	0.000	0.000
66	A	65	ASP	-1	-0.827	-0.909	32.657	0.197	0.197	0.000	0.000	0.000	0.000
67	A	66	LYS	1	0.819	0.918	32.558	-0.197	-0.197	0.000	0.000	0.000	0.000
68	A	67	GLY	0	0.018	-0.003	28.639	0.012	0.012	0.000	0.000	0.000	0.000
69	A	68	ILE	0	-0.079	-0.047	23.140	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.790	-0.879	27.110	0.236	0.236	0.000	0.000	0.000	0.000
71	A	70	ILE	0	-0.015	-0.021	23.887	0.027	0.027	0.000	0.000	0.000	0.000
72	A	71	LEU	0	-0.011	-0.011	26.750	-0.023	-0.023	0.000	0.000	0.000	0.000
73	A	72	SER	0	-0.080	-0.040	23.320	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	73	ASP	-1	-0.865	-0.924	25.364	0.256	0.256	0.000	0.000	0.000	0.000
75	A	74	ASP	-1	-0.829	-0.896	19.882	0.461	0.461	0.000	0.000	0.000	0.000
76	A	75	VAL	0	-0.065	-0.034	19.407	0.023	0.023	0.000	0.000	0.000	0.000
77	A	76	SER	0	-0.010	0.002	14.489	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	77	LEU	0	0.005	0.008	12.823	0.020	0.020	0.000	0.000	0.000	0.000
79	A	78	TYR	0	-0.091	-0.069	8.311	-0.066	-0.066	0.000	0.000	0.000	0.000
80	A	79	ILE	0	0.048	0.020	7.903	0.117	0.117	0.000	0.000	0.000	0.000
81	A	80	SER	0	-0.056	-0.059	3.322	3.144	4.304	0.275	-0.500	-0.935	-0.002
82	A	81	SER	0	0.045	0.005	3.071	-0.380	-0.027	0.010	-0.088	-0.274	0.000
83	A	82	SER	0	-0.028	-0.009	2.775	-5.064	-2.932	0.237	-1.070	-1.299	-0.009
84	A	83	ASN	0	0.028	0.020	3.826	-0.251	-0.097	-0.002	0.014	-0.167	0.000
85	A	84	GLU	-1	-0.881	-0.957	4.942	-1.699	-1.699	0.000	0.000	0.000	0.000
86	A	85	ASP	-1	-0.783	-0.885	6.582	-0.301	-0.301	0.000	0.000	0.000	0.000
87	A	86	ILE	0	-0.047	-0.016	8.752	0.212	0.212	0.000	0.000	0.000	0.000
88	A	87	ILE	0	-0.058	-0.033	5.141	0.257	0.257	0.000	0.000	0.000	0.000
89	A	88	ARG	1	0.800	0.889	8.577	0.675	0.675	0.000	0.000	0.000	0.000
90	A	89	ALA	0	0.036	0.007	11.620	0.124	0.124	0.000	0.000	0.000	0.000
91	A	90	ILE	0	-0.030	-0.010	9.836	0.123	0.123	0.000	0.000	0.000	0.000
92	A	91	ALA	0	-0.027	-0.021	11.885	0.079	0.079	0.000	0.000	0.000	0.000
93	A	92	GLU	-1	-0.815	-0.890	13.572	-0.099	-0.099	0.000	0.000	0.000	0.000
94	A	93	ALA	0	0.000	0.007	16.527	0.031	0.031	0.000	0.000	0.000	0.000
95	A	94	VAL	0	-0.049	-0.038	14.892	0.031	0.031	0.000	0.000	0.000	0.000
96	A	95	GLU	-1	-0.960	-0.974	17.509	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	96	LYS	1	0.830	0.910	19.259	0.046	0.046	0.000	0.000	0.000	0.000
98	A	97	SER	0	-0.034	0.007	21.341	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	98	PRO	0	0.035	0.036	20.908	0.039	0.039	0.000	0.000	0.000	0.000
100	A	99	GLU	-1	-0.846	-0.951	21.921	0.186	0.186	0.000	0.000	0.000	0.000
101	A	100	PHE	0	-0.001	0.000	17.852	0.019	0.019	0.000	0.000	0.000	0.000
102	A	101	LYS	1	0.850	0.939	23.303	-0.220	-0.220	0.000	0.000	0.000	0.000
103	A	102	ILE	0	-0.016	-0.002	20.839	0.020	0.020	0.000	0.000	0.000	0.000
104	A	103	GLY	0	0.009	-0.001	25.364	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.878	-0.951	28.791	0.176	0.176	0.000	0.000	0.000	0.000
106	A	105	LEU	0	-0.091	-0.023	25.955	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	106	SER	0	0.006	-0.009	26.771	0.010	0.010	0.000	0.000	0.000	0.000
108	A	107	PHE	0	-0.041	-0.046	22.353	0.008	0.008	0.000	0.000	0.000	0.000
109	A	108	LEU	0	0.017	0.005	23.585	-0.020	-0.020	0.000	0.000	0.000	0.000
110	A	109	VAL	0	-0.063	-0.026	17.340	0.032	0.032	0.000	0.000	0.000	0.000
111	A	110	GLY	0	0.024	0.022	19.584	-0.044	-0.044	0.000	0.000	0.000	0.000
112	A	111	ASP	-1	-0.900	-0.960	17.460	0.224	0.224	0.000	0.000	0.000	0.000
113	A	112	ILE	0	0.020	0.012	12.328	0.118	0.118	0.000	0.000	0.000	0.000
114	A	113	LYS	1	0.889	0.942	11.565	-0.755	-0.755	0.000	0.000	0.000	0.000
115	A	114	ALA	0	0.026	0.020	8.371	0.262	0.262	0.000	0.000	0.000	0.000
116	A	115	ILE	0	-0.054	-0.036	6.486	0.010	0.010	0.000	0.000	0.000	0.000
117	A	116	LYS	1	0.893	0.949	6.036	1.149	1.149	0.000	0.000	0.000	0.000
118	A	117	VAL	0	-0.008	-0.012	2.447	-0.888	-0.513	3.847	-1.428	-2.793	0.011
119	A	118	LYS	1	0.876	0.945	5.491	-2.047	-2.047	0.000	0.000	0.000	0.000
120	A	119	GLU	-1	-0.791	-0.896	5.448	-2.634	-2.634	0.000	0.000	0.000	0.000
121	A	120	LEU	0	-0.052	-0.025	5.304	0.264	0.264	0.000	0.000	0.000	0.000
122	A	121	GLY	0	0.026	0.005	8.268	0.139	0.139	0.000	0.000	0.000	0.000
123	A	122	LYS	1	0.833	0.892	11.631	0.374	0.374	0.000	0.000	0.000	0.000
124	A	123	GLU	-1	-0.887	-0.928	13.982	-0.060	-0.060	0.000	0.000	0.000	0.000
125	A	124	ASN	0	-0.046	-0.014	9.417	-0.128	-0.128	0.000	0.000	0.000	0.000
126	A	125	VAL	0	0.047	0.021	11.546	0.085	0.085	0.000	0.000	0.000	0.000
127	A	126	PHE	0	0.021	0.013	5.901	0.205	0.205	0.000	0.000	0.000	0.000
128	A	127	SER	0	-0.027	-0.005	10.433	-0.074	-0.074	0.000	0.000	0.000	0.000
129	A	128	THR	0	-0.053	-0.006	10.470	0.236	0.236	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.019	-0.042	8.853	-0.126	-0.126	0.000	0.000	0.000	0.000
131	A	130	SER	0	0.009	-0.002	11.819	-0.064	-0.064	0.000	0.000	0.000	0.000
132	A	131	PRO	0	-0.029	-0.010	13.645	0.014	0.014	0.000	0.000	0.000	0.000
133	A	132	ILE	0	0.043	0.026	12.233	0.044	0.044	0.000	0.000	0.000	0.000
134	A	133	VAL	0	0.003	0.007	15.463	-0.099	-0.099	0.000	0.000	0.000	0.000
135	A	134	VAL	0	0.006	0.006	17.847	0.009	0.009	0.000	0.000	0.000	0.000
136	A	135	ARG	1	0.796	0.881	20.102	-0.316	-0.316	0.000	0.000	0.000	0.000
137	A	136	THR	0	0.030	0.021	23.460	-0.020	-0.020	0.000	0.000	0.000	0.000
138	A	137	VAL	0	0.028	0.024	26.604	0.010	0.010	0.000	0.000	0.000	0.000
139	A	138	LYS	1	0.859	0.927	30.063	-0.150	-0.150	0.000	0.000	0.000	0.000
140	A	139	PHE	0	0.039	0.018	33.079	0.004	0.004	0.000	0.000	0.000	0.000
141	A	140	GLU	-1	-0.823	-0.900	34.913	0.152	0.152	0.000	0.000	0.000	0.000
142	A	141	GLY	0	-0.005	0.009	37.691	0.002	0.002	0.000	0.000	0.000	0.000
143	A	142	ASN	0	-0.024	-0.016	41.158	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	143	LYN	0	0.073	0.047	36.483	0.000	0.000	0.000	0.000	0.000	0.000
145	A	144	LEU	0	0.006	0.010	34.051	0.006	0.006	0.000	0.000	0.000	0.000
146	A	145	ARG	1	0.860	0.909	32.431	-0.130	-0.130	0.000	0.000	0.000	0.000
147	A	146	HIS	0	0.017	-0.001	26.306	0.014	0.014	0.000	0.000	0.000	0.000
148	A	147	TRP	0	-0.005	-0.010	28.348	0.001	0.001	0.000	0.000	0.000	0.000
149	A	148	ASP	-1	-0.770	-0.858	24.127	0.326	0.326	0.000	0.000	0.000	0.000
150	A	149	LEU	0	-0.031	-0.011	23.084	-0.021	-0.021	0.000	0.000	0.000	0.000
151	A	150	TYR	0	-0.074	-0.050	21.905	0.036	0.036	0.000	0.000	0.000	0.000
152	A	151	PRO	0	0.031	0.000	19.368	-0.027	-0.027	0.000	0.000	0.000	0.000
153	A	152	HIS	1	0.859	0.936	22.091	-0.239	-0.239	0.000	0.000	0.000	0.000
154	A	153	ASP	-1	-0.841	-0.916	25.180	0.198	0.198	0.000	0.000	0.000	0.000
155	A	154	GLU	-1	-0.879	-0.939	25.848	0.101	0.101	0.000	0.000	0.000	0.000
156	A	155	LEU	0	0.019	0.003	26.595	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	156	PHE	0	0.011	0.011	17.903	0.009	0.009	0.000	0.000	0.000	0.000
158	A	157	MET	0	0.016	0.023	17.388	0.011	0.011	0.000	0.000	0.000	0.000
159	A	158	ASP	-1	-0.798	-0.882	20.734	0.065	0.065	0.000	0.000	0.000	0.000
160	A	159	ARG	1	0.890	0.928	21.707	-0.205	-0.205	0.000	0.000	0.000	0.000
161	A	160	LEU	0	-0.026	-0.027	14.793	0.013	0.013	0.000	0.000	0.000	0.000
162	A	161	ARG	1	0.917	0.955	17.385	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	162	LYS	1	0.858	0.907	18.351	-0.084	-0.084	0.000	0.000	0.000	0.000
164	A	163	VAL	0	-0.042	-0.010	16.291	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	164	MET	0	-0.021	0.018	10.730	0.058	0.058	0.000	0.000	0.000	0.000
166	A	165	ILE	0	0.012	0.016	15.180	-0.036	-0.036	0.000	0.000	0.000	0.000
167	A	166	LEU	0	-0.021	-0.003	16.888	-0.022	-0.022	0.000	0.000	0.000	0.000
168	A	167	ARG	1	0.770	0.844	10.710	-0.711	-0.711	0.000	0.000	0.000	0.000
169	A	168	TYR	0	-0.054	-0.038	10.318	-0.044	-0.044	0.000	0.000	0.000	0.000
170	A	169	SER	0	0.035	0.002	13.293	-0.053	-0.053	0.000	0.000	0.000	0.000
171	A	170	GLU	-1	-1.000	-0.985	15.855	0.007	0.007	0.000	0.000	0.000	0.000
172	A	171	VAL	0	-0.042	-0.027	9.702	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	172	MET	0	-0.043	-0.025	6.462	-0.041	-0.041	0.000	0.000	0.000	0.000
174	A	173	GLY	0	-0.001	0.022	11.905	-0.034	-0.034	0.000	0.000	0.000	0.000
175	A	174	GLU	-1	-0.853	-0.920	14.523	-0.288	-0.288	0.000	0.000	0.000	0.000
176	A	175	THR	0	0.024	0.000	15.394	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	176	PRO	0	-0.033	0.005	13.761	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	177	LYS	1	0.805	0.892	15.574	0.331	0.331	0.000	0.000	0.000	0.000
179	A	178	ASP	-1	-0.823	-0.907	16.127	-0.192	-0.192	0.000	0.000	0.000	0.000
180	A	179	ARG	1	0.872	0.930	16.057	0.109	0.109	0.000	0.000	0.000	0.000
181	A	180	ASP	-1	-0.883	-0.926	18.173	-0.031	-0.031	0.000	0.000	0.000	0.000
182	A	181	PHE	0	-0.008	-0.008	15.096	-0.022	-0.022	0.000	0.000	0.000	0.000
183	A	182	THR	0	0.014	0.005	17.176	0.036	0.036	0.000	0.000	0.000	0.000
184	A	183	ILE	0	-0.051	-0.036	14.303	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	184	GLU	-1	-0.822	-0.885	17.052	0.094	0.094	0.000	0.000	0.000	0.000
186	A	185	VAL	0	-0.028	-0.032	18.299	0.031	0.031	0.000	0.000	0.000	0.000
187	A	186	LEU	0	0.006	0.019	16.959	-0.021	-0.021	0.000	0.000	0.000	0.000
188	A	187	LYS	1	0.949	0.976	19.072	-0.355	-0.355	0.000	0.000	0.000	0.000
189	A	188	PHE	0	0.020	0.000	19.262	0.047	0.047	0.000	0.000	0.000	0.000
190	A	189	LYS	1	0.962	0.990	20.848	-0.409	-0.409	0.000	0.000	0.000	0.000
191	A	190	PRO	0	0.022	0.034	21.368	0.044	0.044	0.000	0.000	0.000	0.000
192	A	191	THR	0	-0.028	-0.025	20.339	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	192	ARG	1	0.926	0.967	23.458	-0.276	-0.276	0.000	0.000	0.000	0.000
194	A	193	LEU	0	-0.002	0.000	19.881	0.002	0.002	0.000	0.000	0.000	0.000
195	A	194	MET	0	-0.015	0.004	23.989	-0.024	-0.024	0.000	0.000	0.000	0.000
196	A	195	VAL	0	0.000	-0.003	21.124	0.023	0.023	0.000	0.000	0.000	0.000
197	A	196	GLY	0	0.061	0.032	24.306	-0.022	-0.022	0.000	0.000	0.000	0.000
198	A	197	SER	0	0.007	0.004	26.765	0.002	0.002	0.000	0.000	0.000	0.000
199	A	198	SER	0	-0.026	-0.008	26.712	-0.017	-0.017	0.000	0.000	0.000	0.000
200	A	199	TYR	0	-0.009	-0.030	26.773	0.014	0.014	0.000	0.000	0.000	0.000
201	A	200	ILE	0	-0.028	-0.011	21.049	-0.017	-0.017	0.000	0.000	0.000	0.000
202	A	201	ARG	1	0.925	0.972	23.687	-0.237	-0.237	0.000	0.000	0.000	0.000
203	A	202	GLY	0	0.051	0.028	19.838	0.000	0.000	0.000	0.000	0.000	0.000
204	A	203	SER	0	0.031	-0.007	18.009	-0.060	-0.060	0.000	0.000	0.000	0.000
205	A	204	LEU	0	-0.067	-0.032	16.500	0.087	0.087	0.000	0.000	0.000	0.000
206	A	205	MET	0	-0.007	-0.018	15.578	-0.075	-0.075	0.000	0.000	0.000	0.000
207	A	206	VAL	0	-0.034	-0.025	14.737	0.127	0.127	0.000	0.000	0.000	0.000
208	A	207	PHE	0	-0.006	-0.017	10.968	-0.049	-0.049	0.000	0.000	0.000	0.000
209	A	208	ARG	1	0.927	0.959	13.798	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	209	TYR	0	-0.070	-0.059	11.600	0.076	0.076	0.000	0.000	0.000	0.000
211	A	210	ALA	0	0.059	0.019	13.667	-0.053	-0.053	0.000	0.000	0.000	0.000
212	A	211	GLY	0	0.020	0.007	15.670	0.036	0.036	0.000	0.000	0.000	0.000
213	A	212	SER	0	0.003	-0.014	13.884	-0.110	-0.110	0.000	0.000	0.000	0.000
214	A	213	GLU	-1	-0.742	-0.870	11.079	-0.578	-0.578	0.000	0.000	0.000	0.000
215	A	214	GLU	-1	-0.789	-0.878	9.276	-0.690	-0.690	0.000	0.000	0.000	0.000
216	A	215	ILE	0	0.025	0.011	9.183	-0.107	-0.107	0.000	0.000	0.000	0.000
217	A	216	ALA	0	-0.011	0.008	8.842	0.142	0.142	0.000	0.000	0.000	0.000
218	A	217	ARG	1	0.871	0.914	3.075	0.634	1.260	0.022	-0.154	-0.494	0.000
219	A	218	PHE	0	0.037	0.025	5.003	-0.013	0.060	-0.001	-0.002	-0.071	0.000
220	A	219	GLY	0	0.024	-0.001	7.404	0.582	0.582	0.000	0.000	0.000	0.000
221	A	220	TYR	0	-0.121	-0.064	2.609	-1.258	0.416	3.114	-1.113	-3.675	-0.012
222	A	221	GLU	-1	-0.849	-0.912	2.277	-3.570	-1.837	8.810	-3.761	-6.781	-0.011
223	A	222	ASN	0	0.074	0.056	3.908	0.060	0.209	0.020	0.412	-0.581	0.001
224	A	223	GLY	0	0.040	0.038	6.974	-0.381	-0.381	0.000	0.000	0.000	0.000
225	A	224	PHE	0	0.025	-0.001	7.774	-0.497	-0.497	0.000	0.000	0.000	0.000
226	A	225	GLY	0	-0.028	-0.021	11.303	0.043	0.043	0.000	0.000	0.000	0.000
227	A	226	GLU	-1	-0.779	-0.896	14.913	0.297	0.297	0.000	0.000	0.000	0.000
228	A	227	LYS	1	0.897	0.935	16.458	-0.287	-0.287	0.000	0.000	0.000	0.000
229	A	228	THR	0	0.023	0.019	11.346	-0.077	-0.077	0.000	0.000	0.000	0.000
230	A	229	GLY	0	0.066	0.037	12.782	0.139	0.139	0.000	0.000	0.000	0.000
231	A	230	LEU	0	-0.034	-0.026	13.766	-0.040	-0.040	0.000	0.000	0.000	0.000
232	A	231	GLY	0	0.024	0.022	13.510	-0.060	-0.060	0.000	0.000	0.000	0.000
233	A	232	PHE	0	-0.120	-0.070	14.069	0.000	0.000	0.000	0.000	0.000	0.000
234	A	233	GLY	0	0.062	0.027	12.079	0.090	0.090	0.000	0.000	0.000	0.000
235	A	234	MET	0	0.017	0.050	5.528	-0.292	-0.292	0.000	0.000	0.000	0.000
236	A	235	VAL	0	0.006	0.021	6.251	-0.598	-0.598	0.000	0.000	0.000	0.000
237	A	236	LYS	1	0.957	0.979	6.279	0.189	0.189	0.000	0.000	0.000	0.000
238	A	237	LEU	0	0.039	0.028	6.371	-0.359	-0.359	0.000	0.000	0.000	0.000
239	A	238	ILE	0	-0.078	-0.041	8.076	0.151	0.151	0.000	0.000	0.000	0.000
240	A	239	GLU	-1	-0.908	-0.943	11.815	0.036	0.036	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)