FMO DATABASE

FMODB ID: 89N2Y

Calculation Name: 5NR1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5NR1

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-09-21

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	226
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3007040.456338
FMO2-HF: Nuclear repulsion	2914393.428679
FMO2-HF: Total energy	-92647.027659
FMO2-MP2: Total energy	-92916.439407

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:3:VAL)

Summations of interaction energy for fragment #1(A:3:VAL)

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.
-19.394	-9.677	5.992	-5.616	-10.095	-0.027

Interaction energy analysis for fragmet #1(A:3:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : -0.018

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	5	ARG	1	0.779	0.858	2.450	0.049	4.331	1.641	-2.186	-3.738	-0.008
4	A	6	THR	0	0.008	0.010	4.304	0.375	0.456	0.000	-0.029	-0.052	0.000
5	A	7	LEU	0	-0.037	-0.015	7.851	0.111	0.111	0.000	0.000	0.000	0.000
6	A	8	HIS	0	0.036	0.014	10.297	0.122	0.122	0.000	0.000	0.000	0.000
7	A	9	HIS	0	-0.032	-0.049	13.502	0.065	0.065	0.000	0.000	0.000	0.000
8	A	10	PHE	0	0.059	0.026	16.135	0.021	0.021	0.000	0.000	0.000	0.000
9	A	11	PRO	0	0.045	0.013	19.611	0.002	0.002	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.049	-0.009	20.569	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.744	-0.840	19.531	-0.316	-0.316	0.000	0.000	0.000	0.000
12	A	14	PRO	0	0.022	0.010	20.471	-0.035	-0.035	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.033	0.016	18.639	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	16	SER	0	0.002	-0.059	16.008	-0.058	-0.058	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.783	0.860	15.723	0.270	0.270	0.000	0.000	0.000	0.000
16	A	18	GLN	0	-0.024	-0.013	17.203	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	19	VAL	0	-0.014	-0.001	11.097	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	20	ARG	1	0.807	0.888	12.493	0.487	0.487	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.017	-0.004	13.980	-0.043	-0.043	0.000	0.000	0.000	0.000
20	A	22	ALA	0	0.003	-0.001	12.779	0.009	0.009	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.004	0.003	7.474	0.002	0.002	0.000	0.000	0.000	0.000
22	A	24	GLY	0	0.034	0.019	10.857	-0.058	-0.058	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.815	-0.870	13.361	-0.312	-0.312	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.743	0.842	10.136	0.430	0.430	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.901	0.962	10.346	0.388	0.388	0.000	0.000	0.000	0.000
26	A	28	LEU	0	0.002	0.013	5.634	-0.168	-0.168	0.000	0.000	0.000	0.000
27	A	29	PRO	0	-0.022	-0.021	6.233	0.129	0.129	0.000	0.000	0.000	0.000
28	A	30	PHE	0	-0.029	-0.015	6.547	-0.646	-0.646	0.000	0.000	0.000	0.000
29	A	31	VAL	0	0.021	0.019	8.110	0.333	0.333	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.812	-0.895	10.126	-0.692	-0.692	0.000	0.000	0.000	0.000
31	A	33	MET	0	-0.006	0.004	12.794	0.062	0.062	0.000	0.000	0.000	0.000
32	A	34	GLN	0	-0.037	-0.030	14.971	0.057	0.057	0.000	0.000	0.000	0.000
33	A	35	VAL	0	0.022	0.009	17.809	0.026	0.026	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.808	0.887	19.801	0.244	0.244	0.000	0.000	0.000	0.000
35	A	37	TYR	0	0.047	0.015	21.111	0.023	0.023	0.000	0.000	0.000	0.000
36	A	38	TRP	0	0.040	0.027	23.064	0.010	0.010	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.886	-0.930	26.128	-0.184	-0.184	0.000	0.000	0.000	0.000
38	A	40	MET	0	-0.060	-0.031	24.833	0.013	0.013	0.000	0.000	0.000	0.000
39	A	41	PRO	0	0.024	0.023	21.762	0.011	0.011	0.000	0.000	0.000	0.000
40	A	42	PRO	0	0.045	0.010	22.575	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.925	-0.967	18.628	-0.282	-0.282	0.000	0.000	0.000	0.000
42	A	44	PHE	0	-0.002	0.002	15.487	-0.022	-0.022	0.000	0.000	0.000	0.000
43	A	45	THR	0	0.013	0.001	18.566	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	46	SER	0	-0.102	-0.046	18.932	0.020	0.020	0.000	0.000	0.000	0.000
45	A	47	LEU	0	-0.030	-0.007	13.106	0.006	0.006	0.000	0.000	0.000	0.000
46	A	48	ASN	0	-0.032	-0.059	15.742	0.030	0.030	0.000	0.000	0.000	0.000
47	A	49	PRO	0	0.009	0.016	17.866	0.003	0.003	0.000	0.000	0.000	0.000
48	A	50	SER	0	-0.062	-0.046	20.014	0.011	0.011	0.000	0.000	0.000	0.000
49	A	51	GLY	0	-0.001	-0.006	21.173	0.007	0.007	0.000	0.000	0.000	0.000
50	A	52	MET	0	-0.023	-0.004	20.536	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	53	PRO	0	-0.065	0.013	16.737	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	54	PRO	0	0.002	-0.010	13.474	0.028	0.028	0.000	0.000	0.000	0.000
53	A	55	VAL	0	0.009	-0.017	11.488	0.041	0.041	0.000	0.000	0.000	0.000
54	A	56	LEU	0	-0.028	-0.007	5.907	-0.055	-0.055	0.000	0.000	0.000	0.000
55	A	57	VAL	0	-0.009	-0.005	7.008	0.156	0.156	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.777	-0.870	2.300	-4.697	-3.759	2.078	-1.056	-1.961	-0.007
57	A	59	THR	0	0.018	-0.002	3.036	0.125	0.752	0.168	-0.118	-0.677	-0.002
58	A	60	LYS	1	0.984	0.980	2.291	-12.715	-9.242	2.106	-2.175	-3.404	-0.010
59	A	61	HIS	0	-0.010	-0.010	4.177	-0.551	-0.401	0.001	-0.037	-0.114	0.000
60	A	62	GLN	0	0.022	0.012	7.152	-0.179	-0.179	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.912	0.966	7.728	-0.909	-0.909	0.000	0.000	0.000	0.000
62	A	64	ASN	0	0.038	0.019	6.249	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.011	0.006	5.726	0.180	0.180	0.000	0.000	0.000	0.000
64	A	66	VAL	0	0.009	0.001	7.101	-0.281	-0.281	0.000	0.000	0.000	0.000
65	A	67	ILE	0	-0.001	0.011	6.133	0.125	0.125	0.000	0.000	0.000	0.000
66	A	68	CYS	0	0.008	0.001	10.290	-0.102	-0.102	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.774	-0.854	13.731	-0.188	-0.188	0.000	0.000	0.000	0.000
68	A	70	THR	0	0.029	0.014	14.326	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	71	ARG	1	0.930	0.968	15.114	0.100	0.100	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.024	0.011	12.892	0.025	0.025	0.000	0.000	0.000	0.000
71	A	73	ILE	0	-0.015	-0.004	9.563	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.010	-0.015	10.477	-0.056	-0.056	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.788	-0.863	12.665	-0.100	-0.100	0.000	0.000	0.000	0.000
74	A	76	HIS	0	0.021	0.014	4.621	0.307	0.351	-0.001	-0.002	-0.040	0.000
75	A	77	ILE	0	0.006	0.006	7.664	0.044	0.044	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.774	-0.882	9.055	-0.115	-0.115	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-1.037	-1.015	10.987	0.151	0.151	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.083	-0.048	5.794	0.041	0.041	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.818	-0.885	4.498	-0.819	-0.697	-0.001	-0.013	-0.109	0.000
80	A	82	THR	0	-0.012	-0.015	8.663	-0.069	-0.069	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-1.000	-0.981	11.474	-0.109	-0.109	0.000	0.000	0.000	0.000
82	A	84	PRO	0	0.003	0.010	12.424	-0.076	-0.076	0.000	0.000	0.000	0.000
83	A	85	PRO	0	0.004	0.002	14.613	-0.046	-0.046	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.011	-0.014	14.562	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.031	-0.007	17.403	0.008	0.008	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.007	0.007	19.346	0.016	0.016	0.000	0.000	0.000	0.000
87	A	89	ARG	1	0.933	0.956	21.014	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.840	-0.907	22.808	0.005	0.005	0.000	0.000	0.000	0.000
89	A	91	PRO	0	0.026	-0.004	25.165	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.026	0.012	26.206	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.761	-0.869	24.956	-0.049	-0.049	0.000	0.000	0.000	0.000
92	A	94	ARG	1	0.870	0.930	17.010	0.005	0.005	0.000	0.000	0.000	0.000
93	A	95	ALA	0	-0.004	-0.001	23.448	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.746	-0.819	25.937	-0.082	-0.082	0.000	0.000	0.000	0.000
95	A	97	ALA	0	0.022	-0.004	22.137	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.818	0.869	17.825	0.047	0.047	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.798	0.881	23.003	0.071	0.071	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.005	-0.009	25.500	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	101	LEU	0	0.039	0.019	18.917	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	102	GLN	0	-0.009	0.008	22.994	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	103	TRP	0	-0.040	-0.023	25.183	0.007	0.007	0.000	0.000	0.000	0.000
102	A	104	PHE	0	0.005	-0.012	24.934	0.004	0.004	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.781	-0.886	20.912	-0.240	-0.240	0.000	0.000	0.000	0.000
104	A	106	ARG	1	0.864	0.932	24.621	0.109	0.109	0.000	0.000	0.000	0.000
105	A	107	LYS	1	0.838	0.922	27.826	0.091	0.091	0.000	0.000	0.000	0.000
106	A	108	PHE	0	0.007	-0.002	28.539	0.004	0.004	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.843	-0.910	26.801	-0.178	-0.178	0.000	0.000	0.000	0.000
108	A	110	ASN	0	-0.035	-0.040	28.872	0.007	0.007	0.000	0.000	0.000	0.000
109	A	111	GLU	-1	-0.842	-0.885	31.938	-0.088	-0.088	0.000	0.000	0.000	0.000
110	A	112	VAL	0	-0.019	-0.011	32.060	0.005	0.005	0.000	0.000	0.000	0.000
111	A	113	ASN	0	-0.036	-0.041	27.114	0.005	0.005	0.000	0.000	0.000	0.000
112	A	114	GLY	0	0.034	0.026	31.131	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	115	PHE	0	-0.046	-0.013	33.026	0.008	0.008	0.000	0.000	0.000	0.000
114	A	116	LEU	0	-0.028	-0.035	33.528	0.000	0.000	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.016	-0.006	27.627	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	118	HIS	0	-0.026	-0.013	31.679	0.004	0.004	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.745	-0.874	33.296	-0.106	-0.106	0.000	0.000	0.000	0.000
118	A	120	LYS	1	0.797	0.895	34.377	0.147	0.147	0.000	0.000	0.000	0.000
119	A	121	MET	0	-0.008	0.004	26.620	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.859	-0.918	29.270	-0.170	-0.170	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.885	0.933	31.621	0.108	0.108	0.000	0.000	0.000	0.000
122	A	124	ARG	1	0.887	0.950	33.673	0.154	0.154	0.000	0.000	0.000	0.000
123	A	125	LEU	0	-0.060	-0.021	27.874	0.003	0.003	0.000	0.000	0.000	0.000
124	A	126	LEU	0	0.018	0.010	30.814	0.000	0.000	0.000	0.000	0.000	0.000
125	A	127	ARG	1	0.859	0.929	33.833	0.132	0.132	0.000	0.000	0.000	0.000
126	A	128	MET	0	0.011	0.008	36.104	0.005	0.005	0.000	0.000	0.000	0.000
127	A	129	GLY	0	-0.029	-0.001	38.780	0.006	0.006	0.000	0.000	0.000	0.000
128	A	130	ALA	0	-0.018	-0.010	39.556	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	131	PRO	0	0.029	0.007	38.880	0.002	0.002	0.000	0.000	0.000	0.000
130	A	132	ASP	-1	-0.838	-0.906	40.759	-0.079	-0.079	0.000	0.000	0.000	0.000
131	A	133	LEU	0	0.004	-0.030	42.188	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	134	ALA	0	-0.054	-0.025	44.128	0.000	0.000	0.000	0.000	0.000	0.000
133	A	135	ALA	0	0.056	0.035	39.765	0.000	0.000	0.000	0.000	0.000	0.000
134	A	136	LEU	0	0.003	-0.002	37.931	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	137	ARG	1	0.896	0.943	40.336	0.075	0.075	0.000	0.000	0.000	0.000
136	A	138	GLN	0	0.018	0.027	39.384	0.004	0.004	0.000	0.000	0.000	0.000
137	A	139	GLY	0	0.055	0.017	37.529	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	140	ARG	1	0.808	0.879	37.420	0.110	0.110	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.893	-0.940	39.328	-0.083	-0.083	0.000	0.000	0.000	0.000
140	A	142	ALA	0	0.024	0.014	36.789	0.001	0.001	0.000	0.000	0.000	0.000
141	A	143	LEU	0	-0.010	-0.004	33.250	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	144	ARG	1	0.913	0.952	36.144	0.096	0.096	0.000	0.000	0.000	0.000
143	A	145	MET	0	-0.012	0.005	38.591	0.004	0.004	0.000	0.000	0.000	0.000
144	A	146	HIS	0	-0.007	-0.016	32.608	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.022	-0.012	33.311	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	148	GLY	0	0.037	0.016	35.434	0.001	0.001	0.000	0.000	0.000	0.000
147	A	149	TYR	0	0.014	0.022	31.849	0.003	0.003	0.000	0.000	0.000	0.000
148	A	150	ILE	0	0.021	0.009	30.432	0.002	0.002	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.759	-0.860	33.464	-0.097	-0.097	0.000	0.000	0.000	0.000
150	A	152	SER	0	-0.077	-0.046	36.276	0.005	0.005	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.027	-0.022	31.400	0.004	0.004	0.000	0.000	0.000	0.000
152	A	154	LEU	0	-0.014	-0.012	30.086	0.002	0.002	0.000	0.000	0.000	0.000
153	A	155	GLN	0	-0.086	-0.039	34.067	0.005	0.005	0.000	0.000	0.000	0.000
154	A	156	THR	0	-0.085	-0.041	36.228	0.006	0.006	0.000	0.000	0.000	0.000
155	A	157	ARG	1	0.780	0.871	30.725	0.082	0.082	0.000	0.000	0.000	0.000
156	A	158	ASP	-1	-0.931	-0.948	30.115	-0.082	-0.082	0.000	0.000	0.000	0.000
157	A	159	TRP	0	-0.041	-0.036	26.250	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	160	LEU	0	0.016	0.008	26.413	0.012	0.012	0.000	0.000	0.000	0.000
159	A	161	ALA	0	-0.016	-0.007	25.387	0.011	0.011	0.000	0.000	0.000	0.000
160	A	162	GLY	0	-0.007	0.001	27.459	0.013	0.013	0.000	0.000	0.000	0.000
161	A	163	ARG	1	0.896	0.926	25.639	0.029	0.029	0.000	0.000	0.000	0.000
162	A	164	ARG	1	0.877	0.949	20.014	0.105	0.105	0.000	0.000	0.000	0.000
163	A	165	MET	0	-0.020	0.015	19.886	0.000	0.000	0.000	0.000	0.000	0.000
164	A	166	SER	0	-0.038	-0.029	20.402	0.004	0.004	0.000	0.000	0.000	0.000
165	A	167	LEU	0	0.065	0.006	15.167	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	168	ALA	0	0.003	0.018	19.333	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	169	ASP	-1	-0.746	-0.869	22.965	-0.165	-0.165	0.000	0.000	0.000	0.000
168	A	170	PHE	0	0.048	0.006	16.576	0.000	0.000	0.000	0.000	0.000	0.000
169	A	171	ALA	0	0.032	0.029	21.025	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	172	ALA	0	0.007	0.005	22.012	0.001	0.001	0.000	0.000	0.000	0.000
171	A	173	ALA	0	-0.006	-0.012	23.406	0.004	0.004	0.000	0.000	0.000	0.000
172	A	174	ALA	0	-0.001	0.005	20.647	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	175	HIS	0	0.008	0.003	22.680	0.005	0.005	0.000	0.000	0.000	0.000
174	A	176	LEU	0	-0.015	-0.013	25.567	0.008	0.008	0.000	0.000	0.000	0.000
175	A	177	SER	0	0.004	0.008	24.128	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	178	VAL	0	-0.001	0.001	24.321	0.001	0.001	0.000	0.000	0.000	0.000
177	A	179	ILE	0	0.022	0.001	26.919	0.012	0.012	0.000	0.000	0.000	0.000
178	A	180	ASP	-1	-0.817	-0.889	29.253	-0.177	-0.177	0.000	0.000	0.000	0.000
179	A	181	TYR	0	-0.027	-0.016	26.753	0.002	0.002	0.000	0.000	0.000	0.000
180	A	182	PHE	0	-0.033	-0.025	28.777	0.009	0.009	0.000	0.000	0.000	0.000
181	A	183	GLY	0	0.013	0.001	32.899	0.012	0.012	0.000	0.000	0.000	0.000
182	A	184	ASP	-1	-0.812	-0.880	34.181	-0.122	-0.122	0.000	0.000	0.000	0.000
183	A	185	VAL	0	0.012	0.011	31.669	0.006	0.006	0.000	0.000	0.000	0.000
184	A	186	PRO	0	-0.043	-0.002	35.117	0.000	0.000	0.000	0.000	0.000	0.000
185	A	187	TRP	0	0.057	-0.016	29.986	0.010	0.010	0.000	0.000	0.000	0.000
186	A	188	LYS	1	0.809	0.883	36.854	0.095	0.095	0.000	0.000	0.000	0.000
187	A	189	ASP	-1	-0.849	-0.906	40.094	-0.086	-0.086	0.000	0.000	0.000	0.000
188	A	190	PHE	0	-0.014	0.014	37.084	0.004	0.004	0.000	0.000	0.000	0.000
189	A	191	GLN	0	0.036	0.015	37.190	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	192	ALA	0	0.012	0.004	35.760	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	193	ALA	0	0.022	0.000	32.993	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	194	LYS	1	0.908	0.955	32.505	0.109	0.109	0.000	0.000	0.000	0.000
193	A	195	THR	0	-0.045	-0.033	33.017	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	196	TRP	0	-0.061	-0.037	26.278	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	197	TYR	0	-0.014	-0.018	26.463	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	198	MET	0	0.016	0.012	28.289	-0.014	-0.014	0.000	0.000	0.000	0.000
197	A	199	LYS	1	0.917	0.967	27.833	0.115	0.115	0.000	0.000	0.000	0.000
198	A	200	LEU	0	-0.013	-0.016	23.064	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	201	LYS	1	0.812	0.927	23.834	0.178	0.178	0.000	0.000	0.000	0.000
200	A	202	SER	0	0.007	-0.004	25.367	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	203	ARG	1	0.738	0.841	19.632	0.274	0.274	0.000	0.000	0.000	0.000
202	A	204	PRO	0	-0.010	-0.024	18.386	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	205	CYS	0	-0.053	-0.016	16.673	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	206	PHE	0	0.078	0.029	17.761	-0.032	-0.032	0.000	0.000	0.000	0.000
205	A	207	ARG	1	0.942	0.982	20.502	0.368	0.368	0.000	0.000	0.000	0.000
206	A	208	PRO	0	0.019	-0.005	16.675	0.025	0.025	0.000	0.000	0.000	0.000
207	A	209	ILE	0	0.035	0.028	17.936	0.017	0.017	0.000	0.000	0.000	0.000
208	A	210	LEU	0	-0.035	0.013	20.946	0.027	0.027	0.000	0.000	0.000	0.000
209	A	211	ALA	0	0.026	0.017	22.089	0.026	0.026	0.000	0.000	0.000	0.000
210	A	212	ASP	-1	-0.813	-0.859	20.613	-0.426	-0.426	0.000	0.000	0.000	0.000
211	A	213	ARG	1	0.819	0.881	23.451	0.292	0.292	0.000	0.000	0.000	0.000
212	A	214	TRP	0	0.026	0.015	22.533	-0.022	-0.022	0.000	0.000	0.000	0.000
213	A	215	PRO	0	0.040	0.012	27.017	0.018	0.018	0.000	0.000	0.000	0.000
214	A	216	GLY	0	-0.037	-0.012	30.128	0.004	0.004	0.000	0.000	0.000	0.000
215	A	217	LEU	0	-0.050	-0.023	28.697	0.011	0.011	0.000	0.000	0.000	0.000
216	A	218	ALA	0	0.000	0.018	30.654	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	219	PRO	0	0.021	0.019	29.574	0.008	0.008	0.000	0.000	0.000	0.000
218	A	220	ALA	0	-0.017	-0.014	31.916	0.010	0.010	0.000	0.000	0.000	0.000
219	A	221	ALA	0	0.003	-0.011	33.218	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	222	HIS	0	0.003	-0.001	33.349	0.002	0.002	0.000	0.000	0.000	0.000
221	A	223	TYR	0	-0.083	-0.040	24.366	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	224	ASP	-1	-0.842	-0.928	27.854	-0.242	-0.242	0.000	0.000	0.000	0.000
223	A	225	ASP	-1	-0.863	-0.908	29.263	-0.173	-0.173	0.000	0.000	0.000	0.000
224	A	226	LEU	0	-0.060	-0.052	27.311	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	227	ASP	-1	-0.921	-0.955	31.204	-0.134	-0.134	0.000	0.000	0.000	0.000
226	A	228	PHE	0	-0.021	-0.001	31.808	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:3:VAL)