FMO DATABASE

FMODB ID: RY168

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2943662.492367
FMO2-HF: Nuclear repulsion	2849739.193329
FMO2-HF: Total energy	-93923.299038
FMO2-MP2: Total energy	-94203.960423

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.
-2.706	-0.416	1.048	-1.432	-1.907	-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 : 0.002 / q_NPA : -0.009

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	0.926	0.937	3.151	-1.853	0.437	1.048	-1.432	-1.907	-0.001
4	A	3	ASN	0	0.018	0.005	5.448	1.453	1.453	0.000	0.000	0.000	0.000
5	A	4	PRO	0	0.052	0.002	7.607	0.025	0.025	0.000	0.000	0.000	0.000
6	A	5	TYR	0	0.032	0.029	11.118	0.089	0.089	0.000	0.000	0.000	0.000
7	A	6	SER	0	0.019	0.001	8.137	-0.117	-0.117	0.000	0.000	0.000	0.000
8	A	7	ASN	0	-0.006	-0.002	9.007	-0.089	-0.089	0.000	0.000	0.000	0.000
9	A	8	GLN	0	-0.080	-0.041	11.075	0.112	0.112	0.000	0.000	0.000	0.000
10	A	9	ILE	0	0.039	0.016	13.023	0.118	0.118	0.000	0.000	0.000	0.000
11	A	10	GLU	-1	-0.849	-0.909	8.959	-2.291	-2.291	0.000	0.000	0.000	0.000
12	A	11	ARG	1	0.804	0.865	13.042	0.672	0.672	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.879	-0.937	15.779	-0.619	-0.619	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.875	-0.937	15.874	-0.730	-0.730	0.000	0.000	0.000	0.000
15	A	14	LEU	0	-0.040	-0.011	15.557	0.102	0.102	0.000	0.000	0.000	0.000
16	A	15	ILE	0	-0.027	-0.028	18.154	0.090	0.090	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.004	-0.008	21.115	0.069	0.069	0.000	0.000	0.000	0.000
18	A	17	LYS	1	0.917	0.962	19.279	0.574	0.574	0.000	0.000	0.000	0.000
19	A	18	TYR	0	-0.014	-0.020	20.118	0.033	0.033	0.000	0.000	0.000	0.000
20	A	19	LEU	0	0.054	0.035	24.366	0.045	0.045	0.000	0.000	0.000	0.000
21	A	20	PRO	0	-0.019	-0.014	26.393	0.036	0.036	0.000	0.000	0.000	0.000
22	A	21	LEU	0	-0.014	0.000	26.001	0.029	0.029	0.000	0.000	0.000	0.000
23	A	22	VAL	0	0.024	0.014	27.857	0.026	0.026	0.000	0.000	0.000	0.000
24	A	23	LYS	1	0.955	0.993	30.482	0.217	0.217	0.000	0.000	0.000	0.000
25	A	24	ALA	0	0.009	0.009	32.409	0.018	0.018	0.000	0.000	0.000	0.000
26	A	25	ILE	0	-0.003	-0.002	29.667	0.018	0.018	0.000	0.000	0.000	0.000
27	A	26	ALA	0	0.029	0.021	33.990	0.014	0.014	0.000	0.000	0.000	0.000
28	A	27	THR	0	-0.041	-0.048	36.224	0.010	0.010	0.000	0.000	0.000	0.000
29	A	28	ASN	0	-0.042	-0.041	36.913	0.013	0.013	0.000	0.000	0.000	0.000
30	A	29	ILE	0	0.004	0.005	35.357	0.009	0.009	0.000	0.000	0.000	0.000
31	A	30	LYS	1	0.844	0.906	39.438	0.115	0.115	0.000	0.000	0.000	0.000
32	A	31	LYS	1	0.798	0.934	40.896	0.123	0.123	0.000	0.000	0.000	0.000
33	A	32	HIS	0	-0.020	-0.002	41.848	0.012	0.012	0.000	0.000	0.000	0.000
34	A	33	LEU	0	-0.024	0.003	41.123	0.004	0.004	0.000	0.000	0.000	0.000
35	A	34	PRO	0	0.015	0.013	45.427	0.000	0.000	0.000	0.000	0.000	0.000
36	A	35	GLU	-1	-0.899	-0.954	47.099	-0.092	-0.092	0.000	0.000	0.000	0.000
37	A	36	ASP	-1	-0.912	-0.966	47.761	-0.086	-0.086	0.000	0.000	0.000	0.000
38	A	37	VAL	0	0.005	0.024	42.394	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	38	ASP	-1	-0.707	-0.829	41.859	-0.142	-0.142	0.000	0.000	0.000	0.000
40	A	39	ILE	0	0.013	-0.001	38.069	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.884	0.908	37.397	0.137	0.137	0.000	0.000	0.000	0.000
42	A	41	ASP	-1	-0.821	-0.862	36.724	-0.135	-0.135	0.000	0.000	0.000	0.000
43	A	42	LEU	0	-0.048	-0.026	36.417	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	43	ILE	0	0.003	-0.010	32.310	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	44	SER	0	-0.013	-0.014	32.240	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	45	TYR	0	-0.003	-0.007	31.847	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	46	GLY	0	0.013	-0.003	30.710	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	47	VAL	0	-0.009	-0.006	26.952	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	48	ILE	0	-0.010	0.002	26.733	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	49	GLY	0	-0.003	-0.011	26.134	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	50	LEU	0	-0.027	-0.011	22.800	0.003	0.003	0.000	0.000	0.000	0.000
52	A	51	ILE	0	0.009	-0.005	22.042	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	52	LYS	1	0.937	0.972	21.120	0.131	0.131	0.000	0.000	0.000	0.000
54	A	53	ALA	0	-0.032	-0.009	20.816	0.014	0.014	0.000	0.000	0.000	0.000
55	A	54	VAL	0	-0.010	-0.010	17.074	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.775	-0.842	16.431	-0.450	-0.450	0.000	0.000	0.000	0.000
57	A	56	ASN	0	-0.088	-0.027	16.024	0.036	0.036	0.000	0.000	0.000	0.000
58	A	57	LEU	0	0.042	0.033	14.920	0.054	0.054	0.000	0.000	0.000	0.000
59	A	58	SER	0	-0.004	-0.025	11.690	0.027	0.027	0.000	0.000	0.000	0.000
60	A	59	THR	0	-0.033	-0.012	11.726	0.030	0.030	0.000	0.000	0.000	0.000
61	A	60	GLU	-1	-0.847	-0.913	9.055	-1.080	-1.080	0.000	0.000	0.000	0.000
62	A	61	ASN	0	-0.044	-0.037	13.013	0.047	0.047	0.000	0.000	0.000	0.000
63	A	62	PRO	0	0.070	0.026	15.092	0.053	0.053	0.000	0.000	0.000	0.000
64	A	63	LYS	1	0.921	0.979	17.992	0.115	0.115	0.000	0.000	0.000	0.000
65	A	64	ARG	1	0.750	0.843	18.662	0.030	0.030	0.000	0.000	0.000	0.000
66	A	65	ALA	0	0.012	0.027	16.886	0.022	0.022	0.000	0.000	0.000	0.000
67	A	66	GLU	-1	-0.814	-0.896	18.967	-0.268	-0.268	0.000	0.000	0.000	0.000
68	A	67	ALA	0	-0.031	-0.018	22.244	0.015	0.015	0.000	0.000	0.000	0.000
69	A	68	TYR	0	0.073	0.042	20.504	0.009	0.009	0.000	0.000	0.000	0.000
70	A	69	ILE	0	0.005	-0.001	19.832	0.015	0.015	0.000	0.000	0.000	0.000
71	A	70	LYS	1	0.843	0.897	23.332	0.219	0.219	0.000	0.000	0.000	0.000
72	A	71	LEU	0	-0.008	0.009	25.923	0.009	0.009	0.000	0.000	0.000	0.000
73	A	72	ARG	1	0.894	0.935	22.288	0.134	0.134	0.000	0.000	0.000	0.000
74	A	73	ILE	0	-0.018	0.011	26.152	0.007	0.007	0.000	0.000	0.000	0.000
75	A	74	LYS	1	0.968	0.974	28.733	0.130	0.130	0.000	0.000	0.000	0.000
76	A	75	GLY	0	0.021	0.027	30.273	0.009	0.009	0.000	0.000	0.000	0.000
77	A	76	ALA	0	0.048	0.018	29.487	0.009	0.009	0.000	0.000	0.000	0.000
78	A	77	ILE	0	-0.032	-0.013	31.492	0.004	0.004	0.000	0.000	0.000	0.000
79	A	78	TYR	0	-0.017	-0.024	34.466	0.004	0.004	0.000	0.000	0.000	0.000
80	A	79	ASP	-1	-0.869	-0.909	32.214	-0.065	-0.065	0.000	0.000	0.000	0.000
81	A	80	TYR	0	-0.065	-0.043	35.603	0.008	0.008	0.000	0.000	0.000	0.000
82	A	81	LEU	0	-0.002	-0.001	37.471	0.006	0.006	0.000	0.000	0.000	0.000
83	A	82	ARG	1	0.748	0.846	37.218	0.055	0.055	0.000	0.000	0.000	0.000
84	A	83	SER	0	-0.106	-0.047	39.477	0.005	0.005	0.000	0.000	0.000	0.000
85	A	84	LEU	0	0.008	0.009	41.438	0.002	0.002	0.000	0.000	0.000	0.000
86	A	85	ASP	-1	-0.833	-0.905	44.360	-0.053	-0.053	0.000	0.000	0.000	0.000
87	A	86	PHE	0	0.042	0.019	43.980	0.003	0.003	0.000	0.000	0.000	0.000
88	A	87	GLY	0	0.014	0.024	46.978	0.002	0.002	0.000	0.000	0.000	0.000
89	A	88	SER	0	-0.028	-0.007	48.409	0.005	0.005	0.000	0.000	0.000	0.000
90	A	89	ARG	1	0.902	0.913	51.225	0.023	0.023	0.000	0.000	0.000	0.000
91	A	90	GLN	0	0.068	0.023	54.746	0.001	0.001	0.000	0.000	0.000	0.000
92	A	91	VAL	0	0.041	0.032	51.269	0.000	0.000	0.000	0.000	0.000	0.000
93	A	92	ARG	1	0.916	0.949	49.423	0.035	0.035	0.000	0.000	0.000	0.000
94	A	93	GLU	-1	-0.830	-0.876	55.249	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.856	0.909	56.791	0.049	0.049	0.000	0.000	0.000	0.000
96	A	95	GLU	-1	-0.749	-0.824	54.163	-0.034	-0.034	0.000	0.000	0.000	0.000
97	A	96	ARG	1	0.845	0.926	57.698	0.022	0.022	0.000	0.000	0.000	0.000
98	A	97	ARG	1	0.931	0.957	60.439	0.032	0.032	0.000	0.000	0.000	0.000
99	A	98	ILE	0	0.017	0.010	58.313	0.000	0.000	0.000	0.000	0.000	0.000
100	A	99	LYS	1	0.890	0.942	56.057	0.030	0.030	0.000	0.000	0.000	0.000
101	A	100	GLU	-1	-0.891	-0.942	62.154	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	101	VAL	0	-0.008	-0.003	65.050	0.001	0.001	0.000	0.000	0.000	0.000
103	A	102	VAL	0	-0.033	-0.025	61.972	0.000	0.000	0.000	0.000	0.000	0.000
104	A	103	GLU	-1	-0.820	-0.941	63.371	-0.030	-0.030	0.000	0.000	0.000	0.000
105	A	104	LYS	1	0.868	0.933	67.188	0.028	0.028	0.000	0.000	0.000	0.000
106	A	105	LEU	0	-0.067	-0.052	67.847	0.000	0.000	0.000	0.000	0.000	0.000
107	A	106	LYS	1	0.840	0.930	64.052	0.032	0.032	0.000	0.000	0.000	0.000
108	A	107	GLU	-1	-0.957	-0.966	69.594	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	108	LYS	1	0.828	0.919	72.858	0.030	0.030	0.000	0.000	0.000	0.000
110	A	109	LEU	0	-0.061	-0.030	70.593	0.000	0.000	0.000	0.000	0.000	0.000
111	A	110	GLY	0	0.002	0.022	73.339	0.000	0.000	0.000	0.000	0.000	0.000
112	A	111	ARG	1	0.771	0.856	68.994	0.036	0.036	0.000	0.000	0.000	0.000
113	A	112	GLU	-1	-0.847	-0.932	63.477	-0.035	-0.035	0.000	0.000	0.000	0.000
114	A	113	PRO	0	0.005	0.008	65.245	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	114	THR	0	0.042	0.013	64.679	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	115	ASP	-1	-0.678	-0.833	60.197	-0.051	-0.051	0.000	0.000	0.000	0.000
117	A	116	GLU	-1	-0.868	-0.956	62.802	-0.052	-0.052	0.000	0.000	0.000	0.000
118	A	117	GLU	-1	-0.893	-0.913	65.493	-0.037	-0.037	0.000	0.000	0.000	0.000
119	A	118	VAL	0	0.027	0.015	62.225	0.002	0.002	0.000	0.000	0.000	0.000
120	A	119	ALA	0	-0.002	-0.004	62.930	0.001	0.001	0.000	0.000	0.000	0.000
121	A	120	LYS	1	0.943	0.980	64.493	0.040	0.040	0.000	0.000	0.000	0.000
122	A	121	GLU	-1	-0.850	-0.916	68.219	-0.029	-0.029	0.000	0.000	0.000	0.000
123	A	122	LEU	0	-0.041	-0.008	62.313	0.001	0.001	0.000	0.000	0.000	0.000
124	A	123	GLY	0	-0.027	0.008	66.379	0.000	0.000	0.000	0.000	0.000	0.000
125	A	124	ILE	0	-0.054	-0.025	60.762	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	125	SER	0	0.039	0.017	61.019	0.000	0.000	0.000	0.000	0.000	0.000
127	A	126	THR	0	0.065	0.011	60.618	0.000	0.000	0.000	0.000	0.000	0.000
128	A	127	GLU	-1	-0.835	-0.893	55.348	-0.073	-0.073	0.000	0.000	0.000	0.000
129	A	128	GLU	-1	-0.858	-0.929	56.507	-0.056	-0.056	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.012	-0.005	57.173	0.001	0.001	0.000	0.000	0.000	0.000
131	A	130	PHE	0	0.009	-0.018	54.501	0.001	0.001	0.000	0.000	0.000	0.000
132	A	131	LYS	1	0.845	0.911	52.214	0.075	0.075	0.000	0.000	0.000	0.000
133	A	132	THR	0	-0.005	0.001	52.340	0.001	0.001	0.000	0.000	0.000	0.000
134	A	133	LEU	0	0.005	-0.001	53.496	0.002	0.002	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.774	-0.872	49.007	-0.072	-0.072	0.000	0.000	0.000	0.000
136	A	135	LYS	1	0.814	0.889	48.752	0.060	0.060	0.000	0.000	0.000	0.000
137	A	136	ILE	0	-0.011	0.005	49.083	0.002	0.002	0.000	0.000	0.000	0.000
138	A	137	ASN	0	-0.047	-0.049	48.678	0.003	0.003	0.000	0.000	0.000	0.000
139	A	138	PHE	0	0.037	0.017	40.419	0.000	0.000	0.000	0.000	0.000	0.000
140	A	139	SER	0	-0.014	-0.020	44.805	0.000	0.000	0.000	0.000	0.000	0.000
141	A	140	TYR	0	-0.058	-0.063	45.831	0.004	0.004	0.000	0.000	0.000	0.000
142	A	141	ILE	0	-0.016	0.005	41.313	0.001	0.001	0.000	0.000	0.000	0.000
143	A	142	LEU	0	-0.019	-0.008	40.080	0.000	0.000	0.000	0.000	0.000	0.000
144	A	143	SER	0	0.005	-0.011	41.016	0.003	0.003	0.000	0.000	0.000	0.000
145	A	144	LEU	0	-0.004	0.004	41.247	0.004	0.004	0.000	0.000	0.000	0.000
146	A	145	GLU	-1	-0.772	-0.863	35.005	-0.062	-0.062	0.000	0.000	0.000	0.000
147	A	146	GLU	-1	-0.839	-0.916	37.041	-0.033	-0.033	0.000	0.000	0.000	0.000
148	A	147	VAL	0	0.017	0.020	37.505	0.004	0.004	0.000	0.000	0.000	0.000
149	A	148	PHE	0	-0.021	-0.022	35.420	0.003	0.003	0.000	0.000	0.000	0.000
150	A	149	ARG	1	0.725	0.837	32.314	0.060	0.060	0.000	0.000	0.000	0.000
151	A	150	ASP	-1	-0.801	-0.881	32.581	0.002	0.002	0.000	0.000	0.000	0.000
152	A	151	PHE	0	-0.006	-0.003	33.209	0.006	0.006	0.000	0.000	0.000	0.000
153	A	152	ALA	0	0.003	-0.011	29.504	0.006	0.006	0.000	0.000	0.000	0.000
154	A	153	ARG	1	0.791	0.894	28.333	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	154	ASP	-1	-0.854	-0.910	28.222	0.048	0.048	0.000	0.000	0.000	0.000
156	A	155	TYR	0	-0.027	-0.017	26.962	0.004	0.004	0.000	0.000	0.000	0.000
157	A	156	SER	0	-0.136	-0.090	24.284	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.894	-0.945	22.918	0.079	0.079	0.000	0.000	0.000	0.000
159	A	158	LEU	0	-0.023	-0.010	22.912	0.025	0.025	0.000	0.000	0.000	0.000
160	A	159	ILE	0	-0.039	-0.026	21.221	0.009	0.009	0.000	0.000	0.000	0.000
161	A	160	PRO	0	-0.018	-0.008	17.857	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	161	SER	0	0.010	0.012	17.765	0.015	0.015	0.000	0.000	0.000	0.000
163	A	162	SER	0	-0.049	0.011	19.472	0.015	0.015	0.000	0.000	0.000	0.000
164	A	163	THR	0	0.013	-0.049	20.831	-0.026	-0.026	0.000	0.000	0.000	0.000
165	A	164	ASN	0	-0.017	-0.027	20.858	-0.026	-0.026	0.000	0.000	0.000	0.000
166	A	165	VAL	0	0.018	0.008	24.061	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-0.767	-0.851	24.575	0.117	0.117	0.000	0.000	0.000	0.000
168	A	167	GLU	-1	-0.780	-0.866	23.431	-0.074	-0.074	0.000	0.000	0.000	0.000
169	A	168	GLU	-1	-0.775	-0.860	26.574	-0.041	-0.041	0.000	0.000	0.000	0.000
170	A	169	VAL	0	-0.015	-0.012	29.539	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	170	ILE	0	0.027	0.012	26.999	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	171	LYS	1	0.827	0.896	29.825	0.035	0.035	0.000	0.000	0.000	0.000
173	A	172	ARG	1	0.862	0.909	31.641	0.006	0.006	0.000	0.000	0.000	0.000
174	A	173	GLU	-1	-0.811	-0.879	33.932	0.012	0.012	0.000	0.000	0.000	0.000
175	A	174	LEU	0	0.019	0.029	32.861	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	175	THR	0	-0.034	-0.040	35.170	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	176	GLU	-1	-0.834	-0.903	37.618	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	177	LYS	1	0.845	0.925	36.695	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	178	VAL	0	0.002	-0.007	38.666	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	179	LYS	1	0.797	0.877	40.986	0.019	0.019	0.000	0.000	0.000	0.000
181	A	180	GLU	-1	-0.844	-0.905	43.606	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	181	ALA	0	-0.004	0.003	44.753	0.000	0.000	0.000	0.000	0.000	0.000
183	A	182	VAL	0	-0.005	-0.012	44.194	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	183	SER	0	-0.066	-0.041	47.036	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	184	LYS	1	0.869	0.933	49.653	0.003	0.003	0.000	0.000	0.000	0.000
186	A	185	LEU	0	-0.016	0.009	48.164	0.000	0.000	0.000	0.000	0.000	0.000
187	A	186	PRO	0	0.005	-0.006	52.405	0.000	0.000	0.000	0.000	0.000	0.000
188	A	187	GLU	-1	-0.785	-0.884	54.424	-0.029	-0.029	0.000	0.000	0.000	0.000
189	A	188	ARG	1	0.931	0.966	54.864	0.038	0.038	0.000	0.000	0.000	0.000
190	A	189	GLU	-1	-0.723	-0.842	52.580	-0.031	-0.031	0.000	0.000	0.000	0.000
191	A	190	LYS	1	0.839	0.920	49.711	0.024	0.024	0.000	0.000	0.000	0.000
192	A	191	LEU	0	0.028	0.019	49.954	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	192	VAL	0	0.002	-0.001	50.911	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	193	ILE	0	-0.008	-0.009	45.763	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	194	GLN	0	-0.039	-0.013	46.278	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	195	LEU	0	0.032	0.002	46.333	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	196	ILE	0	-0.026	-0.014	45.419	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	197	PHE	0	-0.057	-0.046	41.459	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	198	TYR	0	-0.073	-0.014	41.412	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	199	GLU	-1	-0.860	-0.940	42.681	-0.080	-0.080	0.000	0.000	0.000	0.000
201	A	200	GLU	-1	-0.946	-0.946	38.699	-0.129	-0.129	0.000	0.000	0.000	0.000
202	A	201	LEU	0	0.017	0.013	43.527	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	202	PRO	0	0.035	0.001	46.433	0.004	0.004	0.000	0.000	0.000	0.000
204	A	203	ALA	0	0.039	0.008	48.108	0.003	0.003	0.000	0.000	0.000	0.000
205	A	204	LYS	1	0.857	0.913	50.557	0.077	0.077	0.000	0.000	0.000	0.000
206	A	205	GLU	-1	-0.793	-0.875	50.167	-0.080	-0.080	0.000	0.000	0.000	0.000
207	A	206	VAL	0	0.008	0.005	50.283	0.003	0.003	0.000	0.000	0.000	0.000
208	A	207	ALA	0	-0.034	-0.021	53.077	0.003	0.003	0.000	0.000	0.000	0.000
209	A	208	LYS	1	0.836	0.899	54.223	0.079	0.079	0.000	0.000	0.000	0.000
210	A	209	ILE	0	-0.009	0.009	52.227	0.002	0.002	0.000	0.000	0.000	0.000
211	A	210	LEU	0	-0.092	-0.054	54.811	0.003	0.003	0.000	0.000	0.000	0.000
212	A	211	GLU	-1	-0.935	-0.946	58.308	-0.045	-0.045	0.000	0.000	0.000	0.000
213	A	212	THR	0	-0.054	-0.027	58.875	0.003	0.003	0.000	0.000	0.000	0.000
214	A	213	SER	0	0.021	0.022	60.405	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	214	VAL	0	0.026	-0.024	54.716	0.000	0.000	0.000	0.000	0.000	0.000
216	A	215	SER	0	-0.029	-0.034	56.349	0.000	0.000	0.000	0.000	0.000	0.000
217	A	216	ARG	1	0.897	0.958	57.944	0.037	0.037	0.000	0.000	0.000	0.000
218	A	217	VAL	0	0.018	0.002	52.890	0.002	0.002	0.000	0.000	0.000	0.000
219	A	218	SER	0	-0.025	-0.030	53.136	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	219	GLN	0	-0.006	0.013	53.544	0.000	0.000	0.000	0.000	0.000	0.000
221	A	220	LEU	0	-0.027	-0.010	54.742	0.002	0.002	0.000	0.000	0.000	0.000
222	A	221	LYS	1	0.888	0.962	46.043	0.069	0.069	0.000	0.000	0.000	0.000
223	A	222	ALA	0	0.013	0.004	50.120	0.001	0.001	0.000	0.000	0.000	0.000
224	A	223	LYS	1	0.754	0.864	51.171	0.026	0.026	0.000	0.000	0.000	0.000
225	A	224	ALA	0	0.047	0.020	49.886	0.003	0.003	0.000	0.000	0.000	0.000
226	A	225	LEU	0	-0.019	-0.025	44.858	0.001	0.001	0.000	0.000	0.000	0.000
227	A	226	GLU	-1	-0.854	-0.887	47.171	-0.021	-0.021	0.000	0.000	0.000	0.000
228	A	227	ARG	1	0.798	0.855	49.143	0.026	0.026	0.000	0.000	0.000	0.000
229	A	228	LEU	0	0.017	0.008	44.498	0.003	0.003	0.000	0.000	0.000	0.000
230	A	229	ARG	1	0.860	0.912	44.225	0.017	0.017	0.000	0.000	0.000	0.000
231	A	230	GLU	-1	-0.800	-0.851	45.377	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	231	MET	0	-0.042	-0.028	46.971	0.004	0.004	0.000	0.000	0.000	0.000
233	A	232	LEU	0	-0.044	-0.023	40.811	0.003	0.003	0.000	0.000	0.000	0.000
234	A	233	SER	0	-0.039	-0.023	42.491	0.003	0.003	0.000	0.000	0.000	0.000
235	A	234	ASN	0	-0.096	-0.033	44.199	0.009	0.009	0.000	0.000	0.000	0.000

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