FMO DATABASE

FMODB ID: QN8ZY

Calculation Name: 1RP3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RP3

Chain ID: A

ChEMBL ID:

UniProt ID: O67268

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	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	235
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2955121.557181
FMO2-HF: Nuclear repulsion	2861197.734613
FMO2-HF: Total energy	-93923.822568
FMO2-MP2: Total energy	-94204.426752

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.
-2.845	-0.384	1.222	-1.51	-2.173	-0.001

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 : 0.025 / q_NPA : 0.000

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	LYS	1	0.913	0.928	3.159	-2.380	0.081	1.222	-1.510	-2.173	-0.001
4	A	3	ASN	0	0.017	0.010	5.613	1.344	1.344	0.000	0.000	0.000	0.000
5	A	4	PRO	0	0.045	0.008	7.866	0.054	0.054	0.000	0.000	0.000	0.000
6	A	5	TYR	0	0.049	0.034	11.595	0.059	0.059	0.000	0.000	0.000	0.000
7	A	6	SER	0	0.013	0.000	8.458	-0.106	-0.106	0.000	0.000	0.000	0.000
8	A	7	ASN	0	-0.014	-0.021	9.128	-0.127	-0.127	0.000	0.000	0.000	0.000
9	A	8	GLN	0	-0.066	-0.031	11.425	0.117	0.117	0.000	0.000	0.000	0.000
10	A	9	ILE	0	0.036	0.016	13.550	0.096	0.096	0.000	0.000	0.000	0.000
11	A	10	GLU	-1	-0.859	-0.912	9.355	-1.995	-1.995	0.000	0.000	0.000	0.000
12	A	11	ARG	1	0.799	0.863	13.410	0.558	0.558	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.882	-0.942	16.128	-0.546	-0.546	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.872	-0.942	16.477	-0.650	-0.650	0.000	0.000	0.000	0.000
15	A	14	LEU	0	-0.054	-0.018	15.440	0.087	0.087	0.000	0.000	0.000	0.000
16	A	15	ILE	0	-0.013	-0.018	18.565	0.085	0.085	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.004	0.001	21.412	0.062	0.062	0.000	0.000	0.000	0.000
18	A	17	LYS	1	0.908	0.949	19.954	0.488	0.488	0.000	0.000	0.000	0.000
19	A	18	TYR	0	-0.050	-0.067	20.148	0.027	0.027	0.000	0.000	0.000	0.000
20	A	19	LEU	0	0.057	0.033	24.924	0.041	0.041	0.000	0.000	0.000	0.000
21	A	20	PRO	0	-0.002	-0.003	26.817	0.032	0.032	0.000	0.000	0.000	0.000
22	A	21	LEU	0	-0.012	0.003	25.750	0.024	0.024	0.000	0.000	0.000	0.000
23	A	22	VAL	0	0.015	0.016	27.709	0.024	0.024	0.000	0.000	0.000	0.000
24	A	23	LYS	1	0.958	0.990	30.288	0.194	0.194	0.000	0.000	0.000	0.000
25	A	24	ALA	0	0.001	0.011	32.091	0.016	0.016	0.000	0.000	0.000	0.000
26	A	25	ILE	0	0.000	-0.003	29.529	0.016	0.016	0.000	0.000	0.000	0.000
27	A	26	ALA	0	0.020	0.012	33.726	0.013	0.013	0.000	0.000	0.000	0.000
28	A	27	THR	0	-0.051	-0.055	36.000	0.008	0.008	0.000	0.000	0.000	0.000
29	A	28	ASN	0	-0.064	-0.055	36.468	0.012	0.012	0.000	0.000	0.000	0.000
30	A	29	ILE	0	0.020	0.011	35.286	0.008	0.008	0.000	0.000	0.000	0.000
31	A	30	LYS	1	0.801	0.870	39.265	0.096	0.096	0.000	0.000	0.000	0.000
32	A	31	LYS	1	0.754	0.894	40.737	0.101	0.101	0.000	0.000	0.000	0.000
33	A	32	HIS	0	-0.037	-0.010	41.475	0.011	0.011	0.000	0.000	0.000	0.000
34	A	33	LEU	0	-0.013	0.014	40.982	0.005	0.005	0.000	0.000	0.000	0.000
35	A	34	PRO	0	0.010	0.009	45.061	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	35	GLU	-1	-0.897	-0.942	46.674	-0.079	-0.079	0.000	0.000	0.000	0.000
37	A	36	ASP	-1	-0.887	-0.945	47.237	-0.069	-0.069	0.000	0.000	0.000	0.000
38	A	37	VAL	0	0.004	0.013	42.090	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	38	ASP	-1	-0.724	-0.832	42.045	-0.123	-0.123	0.000	0.000	0.000	0.000
40	A	39	ILE	0	0.020	0.003	38.059	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.868	0.898	37.636	0.119	0.119	0.000	0.000	0.000	0.000
42	A	41	ASP	-1	-0.815	-0.853	36.703	-0.111	-0.111	0.000	0.000	0.000	0.000
43	A	42	LEU	0	-0.022	-0.010	35.947	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	43	ILE	0	0.000	-0.011	32.601	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	44	SER	0	-0.008	-0.011	32.004	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	45	TYR	0	-0.005	-0.013	31.477	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	46	GLY	0	0.023	0.011	30.266	0.003	0.003	0.000	0.000	0.000	0.000
48	A	47	VAL	0	-0.010	-0.006	27.195	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	48	ILE	0	-0.013	-0.007	26.512	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	49	GLY	0	0.003	-0.003	26.329	0.006	0.006	0.000	0.000	0.000	0.000
51	A	50	LEU	0	-0.019	-0.015	22.497	0.007	0.007	0.000	0.000	0.000	0.000
52	A	51	ILE	0	-0.009	-0.004	22.106	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	52	LYS	1	0.945	0.970	21.024	0.086	0.086	0.000	0.000	0.000	0.000
54	A	53	ALA	0	-0.021	0.008	21.293	0.028	0.028	0.000	0.000	0.000	0.000
55	A	54	VAL	0	0.005	-0.005	16.686	0.009	0.009	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.792	-0.852	16.402	-0.323	-0.323	0.000	0.000	0.000	0.000
57	A	56	ASN	0	-0.056	-0.022	17.357	0.072	0.072	0.000	0.000	0.000	0.000
58	A	57	LEU	0	0.013	0.028	14.447	0.055	0.055	0.000	0.000	0.000	0.000
59	A	58	SER	0	0.006	-0.011	11.391	0.023	0.023	0.000	0.000	0.000	0.000
60	A	59	THR	0	0.013	0.010	12.011	0.069	0.069	0.000	0.000	0.000	0.000
61	A	60	GLU	-1	-0.851	-0.906	8.675	-0.887	-0.887	0.000	0.000	0.000	0.000
62	A	61	ASN	0	-0.086	-0.059	12.541	0.067	0.067	0.000	0.000	0.000	0.000
63	A	62	PRO	0	0.063	0.014	15.077	0.036	0.036	0.000	0.000	0.000	0.000
64	A	63	LYS	1	0.860	0.937	17.765	0.057	0.057	0.000	0.000	0.000	0.000
65	A	64	ARG	1	0.787	0.871	18.450	-0.047	-0.047	0.000	0.000	0.000	0.000
66	A	65	ALA	0	0.014	0.024	16.602	0.017	0.017	0.000	0.000	0.000	0.000
67	A	66	GLU	-1	-0.800	-0.851	18.656	-0.244	-0.244	0.000	0.000	0.000	0.000
68	A	67	ALA	0	-0.026	-0.018	21.852	0.011	0.011	0.000	0.000	0.000	0.000
69	A	68	TYR	0	0.070	0.043	20.350	0.002	0.002	0.000	0.000	0.000	0.000
70	A	69	ILE	0	0.008	0.002	19.397	0.009	0.009	0.000	0.000	0.000	0.000
71	A	70	LYS	1	0.854	0.902	22.977	0.183	0.183	0.000	0.000	0.000	0.000
72	A	71	LEU	0	-0.013	0.006	25.818	0.005	0.005	0.000	0.000	0.000	0.000
73	A	72	ARG	1	0.852	0.908	22.030	0.061	0.061	0.000	0.000	0.000	0.000
74	A	73	ILE	0	-0.034	-0.006	25.741	0.002	0.002	0.000	0.000	0.000	0.000
75	A	74	LYS	1	0.968	0.975	28.327	0.093	0.093	0.000	0.000	0.000	0.000
76	A	75	GLY	0	0.027	0.024	30.071	0.006	0.006	0.000	0.000	0.000	0.000
77	A	76	ALA	0	0.053	0.029	29.580	0.007	0.007	0.000	0.000	0.000	0.000
78	A	77	ILE	0	-0.034	-0.011	31.573	0.002	0.002	0.000	0.000	0.000	0.000
79	A	78	TYR	0	-0.002	-0.018	34.316	0.001	0.001	0.000	0.000	0.000	0.000
80	A	79	ASP	-1	-0.831	-0.897	32.894	-0.025	-0.025	0.000	0.000	0.000	0.000
81	A	80	TYR	0	-0.064	-0.047	35.705	0.006	0.006	0.000	0.000	0.000	0.000
82	A	81	LEU	0	-0.012	0.002	37.497	0.005	0.005	0.000	0.000	0.000	0.000
83	A	82	ARG	1	0.733	0.839	36.656	0.026	0.026	0.000	0.000	0.000	0.000
84	A	83	SER	0	-0.086	-0.045	39.670	0.005	0.005	0.000	0.000	0.000	0.000
85	A	84	LEU	0	0.008	0.015	41.561	0.001	0.001	0.000	0.000	0.000	0.000
86	A	85	ASP	-1	-0.823	-0.900	44.535	-0.037	-0.037	0.000	0.000	0.000	0.000
87	A	86	PHE	0	0.031	0.020	44.038	0.002	0.002	0.000	0.000	0.000	0.000
88	A	87	GLY	0	0.036	0.039	46.797	0.002	0.002	0.000	0.000	0.000	0.000
89	A	88	SER	0	-0.040	-0.019	47.926	0.004	0.004	0.000	0.000	0.000	0.000
90	A	89	ARG	1	0.874	0.894	51.109	0.009	0.009	0.000	0.000	0.000	0.000
91	A	90	GLN	0	0.076	0.041	54.511	0.001	0.001	0.000	0.000	0.000	0.000
92	A	91	VAL	0	0.041	0.034	50.980	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	92	ARG	1	0.914	0.942	49.233	0.018	0.018	0.000	0.000	0.000	0.000
94	A	93	GLU	-1	-0.817	-0.859	55.135	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.802	0.862	56.221	0.037	0.037	0.000	0.000	0.000	0.000
96	A	95	GLU	-1	-0.742	-0.828	53.937	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	96	ARG	1	0.838	0.921	57.456	0.010	0.010	0.000	0.000	0.000	0.000
98	A	97	ARG	1	0.928	0.958	60.054	0.021	0.021	0.000	0.000	0.000	0.000
99	A	98	ILE	0	0.021	0.013	57.869	0.000	0.000	0.000	0.000	0.000	0.000
100	A	99	LYS	1	0.882	0.940	55.710	0.017	0.017	0.000	0.000	0.000	0.000
101	A	100	GLU	-1	-0.864	-0.940	61.823	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	101	VAL	0	-0.019	-0.004	64.780	0.000	0.000	0.000	0.000	0.000	0.000
103	A	102	VAL	0	-0.019	-0.017	61.388	0.000	0.000	0.000	0.000	0.000	0.000
104	A	103	GLU	-1	-0.791	-0.914	62.799	-0.020	-0.020	0.000	0.000	0.000	0.000
105	A	104	LYS	1	0.915	0.953	66.581	0.020	0.020	0.000	0.000	0.000	0.000
106	A	105	LEU	0	-0.056	-0.045	67.302	0.000	0.000	0.000	0.000	0.000	0.000
107	A	106	LYS	1	0.791	0.888	64.198	0.022	0.022	0.000	0.000	0.000	0.000
108	A	107	GLU	-1	-0.959	-0.970	69.394	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	108	LYS	1	0.804	0.903	72.639	0.023	0.023	0.000	0.000	0.000	0.000
110	A	109	LEU	0	-0.050	-0.026	70.080	0.000	0.000	0.000	0.000	0.000	0.000
111	A	110	GLY	0	0.013	0.023	73.219	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	111	ARG	1	0.752	0.843	68.691	0.028	0.028	0.000	0.000	0.000	0.000
113	A	112	GLU	-1	-0.776	-0.877	63.048	-0.025	-0.025	0.000	0.000	0.000	0.000
114	A	113	PRO	0	0.010	0.018	64.668	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	114	THR	0	-0.010	-0.034	64.116	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	115	ASP	-1	-0.677	-0.821	59.870	-0.039	-0.039	0.000	0.000	0.000	0.000
117	A	116	GLU	-1	-0.802	-0.890	62.561	-0.041	-0.041	0.000	0.000	0.000	0.000
118	A	117	GLU	-1	-0.847	-0.878	65.353	-0.029	-0.029	0.000	0.000	0.000	0.000
119	A	118	VAL	0	0.042	0.012	61.921	0.001	0.001	0.000	0.000	0.000	0.000
120	A	119	ALA	0	-0.001	-0.008	62.545	0.001	0.001	0.000	0.000	0.000	0.000
121	A	120	LYS	1	0.860	0.928	64.209	0.033	0.033	0.000	0.000	0.000	0.000
122	A	121	GLU	-1	-0.821	-0.901	67.998	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	122	LEU	0	-0.057	-0.017	61.954	0.001	0.001	0.000	0.000	0.000	0.000
124	A	123	GLY	0	-0.017	0.010	65.743	0.000	0.000	0.000	0.000	0.000	0.000
125	A	124	ILE	0	-0.050	-0.018	60.627	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	125	SER	0	0.036	0.013	60.755	0.000	0.000	0.000	0.000	0.000	0.000
127	A	126	THR	0	0.050	0.006	60.430	0.001	0.001	0.000	0.000	0.000	0.000
128	A	127	GLU	-1	-0.835	-0.892	55.086	-0.060	-0.060	0.000	0.000	0.000	0.000
129	A	128	GLU	-1	-0.811	-0.887	56.266	-0.043	-0.043	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.017	0.005	56.934	0.001	0.001	0.000	0.000	0.000	0.000
131	A	130	PHE	0	-0.010	-0.021	54.403	0.001	0.001	0.000	0.000	0.000	0.000
132	A	131	LYS	1	0.867	0.909	51.911	0.064	0.064	0.000	0.000	0.000	0.000
133	A	132	THR	0	-0.016	-0.015	52.019	0.001	0.001	0.000	0.000	0.000	0.000
134	A	133	LEU	0	-0.014	-0.007	53.160	0.002	0.002	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.762	-0.857	48.728	-0.056	-0.056	0.000	0.000	0.000	0.000
136	A	135	LYS	1	0.807	0.887	48.550	0.046	0.046	0.000	0.000	0.000	0.000
137	A	136	ILE	0	-0.003	0.007	48.741	0.002	0.002	0.000	0.000	0.000	0.000
138	A	137	ASN	0	-0.048	-0.043	48.195	0.004	0.004	0.000	0.000	0.000	0.000
139	A	138	PHE	0	0.043	0.011	40.078	0.001	0.001	0.000	0.000	0.000	0.000
140	A	139	SER	0	-0.020	-0.029	44.535	0.001	0.001	0.000	0.000	0.000	0.000
141	A	140	TYR	0	-0.056	-0.051	45.668	0.004	0.004	0.000	0.000	0.000	0.000
142	A	141	ILE	0	-0.009	0.001	40.958	0.002	0.002	0.000	0.000	0.000	0.000
143	A	142	LEU	0	-0.020	-0.003	39.679	0.001	0.001	0.000	0.000	0.000	0.000
144	A	143	SER	0	0.000	-0.012	40.842	0.004	0.004	0.000	0.000	0.000	0.000
145	A	144	LEU	0	-0.023	0.001	40.905	0.005	0.005	0.000	0.000	0.000	0.000
146	A	145	GLU	-1	-0.781	-0.875	34.682	-0.030	-0.030	0.000	0.000	0.000	0.000
147	A	146	GLU	-1	-0.818	-0.902	36.689	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	147	VAL	0	0.051	0.031	37.140	0.004	0.004	0.000	0.000	0.000	0.000
149	A	148	PHE	0	-0.033	-0.030	35.376	0.004	0.004	0.000	0.000	0.000	0.000
150	A	149	ARG	1	0.718	0.828	32.292	0.027	0.027	0.000	0.000	0.000	0.000
151	A	150	ASP	-1	-0.819	-0.890	32.524	0.037	0.037	0.000	0.000	0.000	0.000
152	A	151	PHE	0	0.018	-0.002	32.987	0.008	0.008	0.000	0.000	0.000	0.000
153	A	152	ALA	0	-0.003	-0.010	29.652	0.007	0.007	0.000	0.000	0.000	0.000
154	A	153	ARG	1	0.792	0.898	28.305	-0.042	-0.042	0.000	0.000	0.000	0.000
155	A	154	ASP	-1	-0.858	-0.922	27.812	0.087	0.087	0.000	0.000	0.000	0.000
156	A	155	TYR	0	-0.032	-0.014	26.810	0.007	0.007	0.000	0.000	0.000	0.000
157	A	156	SER	0	-0.118	-0.080	24.242	0.007	0.007	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.894	-0.942	22.777	0.144	0.144	0.000	0.000	0.000	0.000
159	A	158	LEU	0	-0.009	-0.004	22.508	0.028	0.028	0.000	0.000	0.000	0.000
160	A	159	ILE	0	-0.044	-0.023	21.282	0.009	0.009	0.000	0.000	0.000	0.000
161	A	160	PRO	0	-0.041	-0.019	17.662	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	161	SER	0	-0.019	0.001	17.531	0.030	0.030	0.000	0.000	0.000	0.000
163	A	162	SER	0	0.000	0.017	19.496	0.007	0.007	0.000	0.000	0.000	0.000
164	A	163	THR	0	0.000	-0.047	20.572	-0.026	-0.026	0.000	0.000	0.000	0.000
165	A	164	ASN	0	0.002	-0.030	20.829	-0.029	-0.029	0.000	0.000	0.000	0.000
166	A	165	VAL	0	0.003	0.008	24.049	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-0.770	-0.850	24.439	0.166	0.166	0.000	0.000	0.000	0.000
168	A	167	GLU	-1	-0.751	-0.848	23.186	-0.024	-0.024	0.000	0.000	0.000	0.000
169	A	168	GLU	-1	-0.760	-0.845	26.414	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	169	VAL	0	-0.026	-0.018	29.530	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	170	ILE	0	0.019	0.006	26.776	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	171	LYS	1	0.832	0.905	29.856	0.008	0.008	0.000	0.000	0.000	0.000
173	A	172	ARG	1	0.847	0.899	31.524	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	173	GLU	-1	-0.819	-0.884	33.689	0.039	0.039	0.000	0.000	0.000	0.000
175	A	174	LEU	0	0.044	0.040	33.079	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	175	THR	0	-0.049	-0.060	34.976	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	176	GLU	-1	-0.826	-0.887	37.482	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	177	LYS	1	0.839	0.925	36.440	-0.039	-0.039	0.000	0.000	0.000	0.000
179	A	178	VAL	0	0.015	0.003	38.323	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	179	LYS	1	0.799	0.884	40.563	0.001	0.001	0.000	0.000	0.000	0.000
181	A	180	GLU	-1	-0.800	-0.886	43.417	0.012	0.012	0.000	0.000	0.000	0.000
182	A	181	ALA	0	0.007	0.019	44.145	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	182	VAL	0	-0.008	-0.018	44.124	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	183	SER	0	-0.086	-0.054	46.833	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	184	LYS	1	0.835	0.905	49.427	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	185	LEU	0	-0.019	0.005	47.894	0.000	0.000	0.000	0.000	0.000	0.000
187	A	186	PRO	0	0.015	0.001	51.985	0.000	0.000	0.000	0.000	0.000	0.000
188	A	187	GLU	-1	-0.777	-0.879	54.201	-0.017	-0.017	0.000	0.000	0.000	0.000
189	A	188	ARG	1	0.925	0.967	54.410	0.028	0.028	0.000	0.000	0.000	0.000
190	A	189	GLU	-1	-0.727	-0.840	52.389	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	190	LYS	1	0.802	0.898	49.554	0.011	0.011	0.000	0.000	0.000	0.000
192	A	191	LEU	0	0.028	0.021	49.585	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	192	VAL	0	-0.006	-0.004	50.453	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	193	ILE	0	0.001	-0.006	45.255	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	194	GLN	0	-0.036	-0.022	45.986	0.000	0.000	0.000	0.000	0.000	0.000
196	A	195	LEU	0	0.027	-0.003	46.058	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	196	ILE	0	-0.012	-0.005	45.424	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	197	PHE	0	-0.051	-0.045	41.532	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	198	TYR	0	-0.066	-0.014	41.119	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	199	GLU	-1	-0.836	-0.918	42.404	-0.067	-0.067	0.000	0.000	0.000	0.000
201	A	200	GLU	-1	-0.921	-0.916	38.504	-0.105	-0.105	0.000	0.000	0.000	0.000
202	A	201	LEU	0	0.056	0.028	43.410	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	202	PRO	0	0.043	0.005	46.069	0.004	0.004	0.000	0.000	0.000	0.000
204	A	203	ALA	0	0.029	0.004	47.870	0.002	0.002	0.000	0.000	0.000	0.000
205	A	204	LYS	1	0.846	0.905	50.423	0.063	0.063	0.000	0.000	0.000	0.000
206	A	205	GLU	-1	-0.804	-0.879	50.178	-0.068	-0.068	0.000	0.000	0.000	0.000
207	A	206	VAL	0	0.016	0.007	49.883	0.002	0.002	0.000	0.000	0.000	0.000
208	A	207	ALA	0	-0.030	-0.018	52.813	0.003	0.003	0.000	0.000	0.000	0.000
209	A	208	LYS	1	0.820	0.888	54.303	0.068	0.068	0.000	0.000	0.000	0.000
210	A	209	ILE	0	-0.011	0.003	52.142	0.001	0.001	0.000	0.000	0.000	0.000
211	A	210	LEU	0	-0.095	-0.041	54.263	0.003	0.003	0.000	0.000	0.000	0.000
212	A	211	GLU	-1	-0.931	-0.959	57.884	-0.037	-0.037	0.000	0.000	0.000	0.000
213	A	212	THR	0	-0.047	-0.023	58.557	0.003	0.003	0.000	0.000	0.000	0.000
214	A	213	SER	0	0.010	0.008	59.824	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	214	VAL	0	0.008	-0.022	54.465	0.000	0.000	0.000	0.000	0.000	0.000
216	A	215	SER	0	-0.025	-0.039	55.947	0.001	0.001	0.000	0.000	0.000	0.000
217	A	216	ARG	1	0.846	0.933	57.554	0.026	0.026	0.000	0.000	0.000	0.000
218	A	217	VAL	0	0.036	0.012	52.541	0.002	0.002	0.000	0.000	0.000	0.000
219	A	218	SER	0	-0.023	-0.027	52.751	0.000	0.000	0.000	0.000	0.000	0.000
220	A	219	GLN	0	-0.052	-0.017	53.341	0.001	0.001	0.000	0.000	0.000	0.000
221	A	220	LEU	0	-0.029	-0.016	54.303	0.003	0.003	0.000	0.000	0.000	0.000
222	A	221	LYS	1	0.884	0.952	45.743	0.054	0.054	0.000	0.000	0.000	0.000
223	A	222	ALA	0	0.001	0.006	49.654	0.001	0.001	0.000	0.000	0.000	0.000
224	A	223	LYS	1	0.760	0.864	50.648	0.012	0.012	0.000	0.000	0.000	0.000
225	A	224	ALA	0	0.054	0.021	49.466	0.003	0.003	0.000	0.000	0.000	0.000
226	A	225	LEU	0	-0.002	-0.009	44.383	0.002	0.002	0.000	0.000	0.000	0.000
227	A	226	GLU	-1	-0.845	-0.882	46.740	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	227	ARG	1	0.799	0.858	48.775	0.013	0.013	0.000	0.000	0.000	0.000
229	A	228	LEU	0	0.007	0.005	44.320	0.003	0.003	0.000	0.000	0.000	0.000
230	A	229	ARG	1	0.826	0.889	43.784	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	230	GLU	-1	-0.799	-0.858	45.093	0.015	0.015	0.000	0.000	0.000	0.000
232	A	231	MET	0	-0.021	-0.013	46.594	0.004	0.004	0.000	0.000	0.000	0.000
233	A	232	LEU	0	-0.044	-0.021	40.420	0.004	0.004	0.000	0.000	0.000	0.000
234	A	233	SER	0	-0.032	-0.025	42.115	0.003	0.003	0.000	0.000	0.000	0.000
235	A	234	ASN	0	-0.104	-0.035	44.212	0.008	0.008	0.000	0.000	0.000	0.000

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