FMO DATABASE

FMODB ID: G5YN1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3007032.075879
FMO2-HF: Nuclear repulsion	2914385.855422
FMO2-HF: Total energy	-92646.220457
FMO2-MP2: Total energy	-92915.637967

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.
-17.309	-7.803	5.78	-5.375	-9.909	-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 : -0.024 / q_NPA : -0.010

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	0.858	0.928	2.622	-0.242	4.136	1.703	-2.262	-3.819	-0.009
4	A	6	THR	0	0.015	0.017	4.318	0.366	0.448	0.000	-0.027	-0.054	0.000
5	A	7	LEU	0	-0.038	-0.016	7.844	0.101	0.101	0.000	0.000	0.000	0.000
6	A	8	HIS	0	0.038	0.015	10.325	0.119	0.119	0.000	0.000	0.000	0.000
7	A	9	HIS	0	-0.037	-0.039	13.509	0.069	0.069	0.000	0.000	0.000	0.000
8	A	10	PHE	0	0.057	0.025	16.167	0.021	0.021	0.000	0.000	0.000	0.000
9	A	11	PRO	0	0.035	0.010	19.684	0.001	0.001	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.040	-0.010	20.626	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.737	-0.859	19.708	-0.300	-0.300	0.000	0.000	0.000	0.000
12	A	14	PRO	0	0.029	0.010	20.544	-0.034	-0.034	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.037	0.025	18.587	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	16	SER	0	-0.007	-0.044	16.077	-0.056	-0.056	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.796	0.866	15.805	0.261	0.261	0.000	0.000	0.000	0.000
16	A	18	GLN	0	-0.037	-0.018	17.305	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	19	VAL	0	-0.005	0.007	11.189	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	20	ARG	1	0.835	0.897	12.602	0.460	0.460	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.015	-0.004	14.081	-0.041	-0.041	0.000	0.000	0.000	0.000
20	A	22	ALA	0	0.006	0.004	12.815	0.009	0.009	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.003	0.002	7.638	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	24	GLY	0	0.028	0.016	10.778	-0.056	-0.056	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.838	-0.909	13.271	-0.302	-0.302	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.742	0.842	10.094	0.410	0.410	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.902	0.963	10.322	0.390	0.390	0.000	0.000	0.000	0.000
26	A	28	LEU	0	0.006	0.012	5.450	-0.190	-0.190	0.000	0.000	0.000	0.000
27	A	29	PRO	0	-0.014	-0.011	6.090	0.167	0.167	0.000	0.000	0.000	0.000
28	A	30	PHE	0	-0.042	-0.026	6.632	-0.623	-0.623	0.000	0.000	0.000	0.000
29	A	31	VAL	0	0.029	0.023	8.170	0.312	0.312	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.898	-0.955	10.147	-0.715	-0.715	0.000	0.000	0.000	0.000
31	A	33	MET	0	-0.005	-0.001	12.815	0.060	0.060	0.000	0.000	0.000	0.000
32	A	34	GLN	0	-0.035	-0.017	14.969	0.050	0.050	0.000	0.000	0.000	0.000
33	A	35	VAL	0	0.028	0.012	17.980	0.025	0.025	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.808	0.884	19.802	0.231	0.231	0.000	0.000	0.000	0.000
35	A	37	TYR	0	0.053	0.021	21.148	0.022	0.022	0.000	0.000	0.000	0.000
36	A	38	TRP	0	0.051	0.031	23.065	0.011	0.011	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.903	-0.939	26.115	-0.185	-0.185	0.000	0.000	0.000	0.000
38	A	40	MET	0	-0.060	-0.030	24.831	0.012	0.012	0.000	0.000	0.000	0.000
39	A	41	PRO	0	0.028	0.026	21.743	0.012	0.012	0.000	0.000	0.000	0.000
40	A	42	PRO	0	0.039	0.007	22.536	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.916	-0.969	18.484	-0.284	-0.284	0.000	0.000	0.000	0.000
42	A	44	PHE	0	-0.017	0.008	15.686	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	45	THR	0	0.014	0.003	18.529	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	46	SER	0	-0.112	-0.056	19.040	0.018	0.018	0.000	0.000	0.000	0.000
45	A	47	LEU	0	-0.024	-0.009	13.053	0.007	0.007	0.000	0.000	0.000	0.000
46	A	48	ASN	0	-0.032	-0.046	15.815	0.030	0.030	0.000	0.000	0.000	0.000
47	A	49	PRO	0	0.008	0.016	17.840	0.004	0.004	0.000	0.000	0.000	0.000
48	A	50	SER	0	-0.060	-0.037	20.150	0.011	0.011	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.005	0.000	21.157	0.007	0.007	0.000	0.000	0.000	0.000
50	A	52	MET	0	-0.015	-0.003	20.550	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	53	PRO	0	-0.068	0.014	16.751	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	54	PRO	0	0.002	-0.015	13.584	0.026	0.026	0.000	0.000	0.000	0.000
53	A	55	VAL	0	0.022	-0.008	11.363	0.038	0.038	0.000	0.000	0.000	0.000
54	A	56	LEU	0	-0.031	-0.010	6.003	-0.062	-0.062	0.000	0.000	0.000	0.000
55	A	57	VAL	0	-0.010	-0.008	7.066	0.149	0.149	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.785	-0.879	2.289	-4.035	-3.242	1.973	-0.893	-1.874	-0.004
57	A	59	THR	0	0.021	-0.003	3.092	0.190	0.804	0.164	-0.116	-0.661	-0.001
58	A	60	LYS	1	0.969	0.973	2.330	-11.333	-8.005	1.941	-2.033	-3.236	-0.013
59	A	61	HIS	0	-0.014	-0.012	4.173	-0.661	-0.514	0.001	-0.036	-0.112	0.000
60	A	62	GLN	0	0.029	0.014	7.158	-0.195	-0.195	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.905	0.963	7.626	-0.881	-0.881	0.000	0.000	0.000	0.000
62	A	64	ASN	0	0.049	0.033	6.204	-0.037	-0.037	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.013	0.006	5.613	0.183	0.183	0.000	0.000	0.000	0.000
64	A	66	VAL	0	0.013	0.003	7.185	-0.276	-0.276	0.000	0.000	0.000	0.000
65	A	67	ILE	0	-0.008	0.005	6.178	0.123	0.123	0.000	0.000	0.000	0.000
66	A	68	CYS	0	0.012	0.003	10.301	-0.090	-0.090	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.796	-0.887	13.750	-0.187	-0.187	0.000	0.000	0.000	0.000
68	A	70	THR	0	0.029	0.011	14.379	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	71	ARG	1	0.942	0.977	15.188	0.106	0.106	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.026	0.010	12.883	0.024	0.024	0.000	0.000	0.000	0.000
71	A	73	ILE	0	-0.009	-0.004	9.552	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.018	-0.018	10.561	-0.053	-0.053	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.807	-0.896	12.761	-0.101	-0.101	0.000	0.000	0.000	0.000
74	A	76	HIS	0	0.014	0.004	4.622	0.274	0.320	-0.001	-0.003	-0.042	0.000
75	A	77	ILE	0	0.000	-0.002	7.789	0.038	0.038	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.800	-0.909	9.157	-0.112	-0.112	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-1.034	-1.009	10.702	0.134	0.134	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.090	-0.049	5.844	0.042	0.042	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.861	-0.920	4.752	-0.297	-0.179	-0.001	-0.005	-0.111	0.000
80	A	82	THR	0	-0.012	-0.008	8.591	-0.063	-0.063	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-1.009	-0.985	11.317	-0.137	-0.137	0.000	0.000	0.000	0.000
82	A	84	PRO	0	0.009	0.013	12.433	-0.071	-0.071	0.000	0.000	0.000	0.000
83	A	85	PRO	0	-0.016	-0.003	14.620	-0.043	-0.043	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.015	-0.020	14.637	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.012	0.002	17.221	0.008	0.008	0.000	0.000	0.000	0.000
86	A	88	GLY	0	-0.001	0.005	19.293	0.014	0.014	0.000	0.000	0.000	0.000
87	A	89	ARG	1	0.918	0.945	20.953	-0.027	-0.027	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.846	-0.913	22.763	0.001	0.001	0.000	0.000	0.000	0.000
89	A	91	PRO	0	0.013	-0.009	25.155	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.022	0.007	26.183	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.823	-0.919	24.798	-0.050	-0.050	0.000	0.000	0.000	0.000
92	A	94	ARG	1	0.867	0.940	17.367	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	95	ALA	0	-0.013	-0.005	23.417	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.748	-0.837	26.032	-0.081	-0.081	0.000	0.000	0.000	0.000
95	A	97	ALA	0	0.019	-0.005	22.262	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.836	0.901	18.142	0.048	0.048	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.794	0.888	23.096	0.072	0.072	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.011	-0.013	25.603	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	101	LEU	0	0.036	0.018	19.124	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	102	GLN	0	-0.042	-0.013	23.085	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	103	TRP	0	-0.043	-0.020	25.265	0.007	0.007	0.000	0.000	0.000	0.000
102	A	104	PHE	0	-0.001	-0.019	24.973	0.004	0.004	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.791	-0.901	21.172	-0.227	-0.227	0.000	0.000	0.000	0.000
104	A	106	ARG	1	0.904	0.959	24.696	0.108	0.108	0.000	0.000	0.000	0.000
105	A	107	LYS	1	0.814	0.908	27.896	0.088	0.088	0.000	0.000	0.000	0.000
106	A	108	PHE	0	0.001	-0.005	28.595	0.004	0.004	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.838	-0.917	26.933	-0.175	-0.175	0.000	0.000	0.000	0.000
108	A	110	ASN	0	0.011	-0.006	28.941	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	111	GLU	-1	-0.859	-0.893	32.002	-0.086	-0.086	0.000	0.000	0.000	0.000
110	A	112	VAL	0	-0.010	-0.004	32.117	0.005	0.005	0.000	0.000	0.000	0.000
111	A	113	ASN	0	-0.039	-0.031	27.317	0.005	0.005	0.000	0.000	0.000	0.000
112	A	114	GLY	0	0.036	0.025	31.203	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	115	PHE	0	-0.047	-0.013	33.087	0.007	0.007	0.000	0.000	0.000	0.000
114	A	116	LEU	0	-0.024	-0.034	33.609	0.000	0.000	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.003	-0.003	27.721	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	118	HIS	0	-0.032	-0.006	31.743	0.003	0.003	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.765	-0.894	33.348	-0.103	-0.103	0.000	0.000	0.000	0.000
118	A	120	LYS	1	0.774	0.884	34.443	0.141	0.141	0.000	0.000	0.000	0.000
119	A	121	MET	0	0.004	0.011	26.788	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.862	-0.928	29.141	-0.166	-0.166	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.906	0.951	31.660	0.105	0.105	0.000	0.000	0.000	0.000
122	A	124	ARG	1	0.891	0.963	33.626	0.148	0.148	0.000	0.000	0.000	0.000
123	A	125	LEU	0	-0.055	-0.029	27.884	0.003	0.003	0.000	0.000	0.000	0.000
124	A	126	LEU	0	0.014	0.011	30.837	0.001	0.001	0.000	0.000	0.000	0.000
125	A	127	ARG	1	0.857	0.926	33.850	0.127	0.127	0.000	0.000	0.000	0.000
126	A	128	MET	0	0.011	0.009	36.180	0.005	0.005	0.000	0.000	0.000	0.000
127	A	129	GLY	0	-0.031	-0.003	38.803	0.005	0.005	0.000	0.000	0.000	0.000
128	A	130	ALA	0	-0.020	-0.010	39.594	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	131	PRO	0	0.028	0.003	39.282	0.001	0.001	0.000	0.000	0.000	0.000
130	A	132	ASP	-1	-0.841	-0.910	40.812	-0.077	-0.077	0.000	0.000	0.000	0.000
131	A	133	LEU	0	-0.007	-0.036	42.248	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	134	ALA	0	-0.043	-0.018	44.197	0.000	0.000	0.000	0.000	0.000	0.000
133	A	135	ALA	0	0.056	0.039	39.775	0.000	0.000	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.015	-0.012	38.276	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	137	ARG	1	0.906	0.946	40.414	0.073	0.073	0.000	0.000	0.000	0.000
136	A	138	GLN	0	0.044	0.039	39.798	0.004	0.004	0.000	0.000	0.000	0.000
137	A	139	GLY	0	0.041	0.013	37.600	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	140	ARG	1	0.827	0.908	37.506	0.106	0.106	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.911	-0.950	39.415	-0.079	-0.079	0.000	0.000	0.000	0.000
140	A	142	ALA	0	0.031	0.005	36.848	0.001	0.001	0.000	0.000	0.000	0.000
141	A	143	LEU	0	-0.015	-0.003	33.435	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	144	ARG	1	0.932	0.962	36.233	0.094	0.094	0.000	0.000	0.000	0.000
143	A	145	MET	0	-0.007	0.017	38.557	0.004	0.004	0.000	0.000	0.000	0.000
144	A	146	HIS	0	-0.023	-0.035	32.790	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.021	-0.011	33.449	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	148	GLY	0	0.045	0.019	35.530	0.001	0.001	0.000	0.000	0.000	0.000
147	A	149	TYR	0	0.020	0.026	31.894	0.003	0.003	0.000	0.000	0.000	0.000
148	A	150	ILE	0	0.023	0.013	30.676	0.002	0.002	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.767	-0.872	33.566	-0.094	-0.094	0.000	0.000	0.000	0.000
150	A	152	SER	0	-0.080	-0.053	36.380	0.005	0.005	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.025	-0.017	31.451	0.004	0.004	0.000	0.000	0.000	0.000
152	A	154	LEU	0	-0.017	-0.018	30.170	0.002	0.002	0.000	0.000	0.000	0.000
153	A	155	GLN	0	-0.072	-0.024	34.146	0.005	0.005	0.000	0.000	0.000	0.000
154	A	156	THR	0	-0.103	-0.047	36.277	0.006	0.006	0.000	0.000	0.000	0.000
155	A	157	ARG	1	0.796	0.877	30.805	0.081	0.081	0.000	0.000	0.000	0.000
156	A	158	ASP	-1	-0.930	-0.945	30.208	-0.084	-0.084	0.000	0.000	0.000	0.000
157	A	159	TRP	0	-0.056	-0.042	26.249	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	160	LEU	0	0.018	0.006	26.611	0.012	0.012	0.000	0.000	0.000	0.000
159	A	161	ALA	0	-0.021	-0.004	25.558	0.010	0.010	0.000	0.000	0.000	0.000
160	A	162	GLY	0	0.013	0.009	27.568	0.012	0.012	0.000	0.000	0.000	0.000
161	A	163	ARG	1	1.006	0.992	25.940	0.034	0.034	0.000	0.000	0.000	0.000
162	A	164	ARG	1	0.890	0.956	20.641	0.094	0.094	0.000	0.000	0.000	0.000
163	A	165	MET	0	-0.017	0.021	19.774	0.001	0.001	0.000	0.000	0.000	0.000
164	A	166	SER	0	-0.028	-0.024	20.422	0.002	0.002	0.000	0.000	0.000	0.000
165	A	167	LEU	0	0.066	0.009	15.358	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	168	ALA	0	0.004	0.018	19.439	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	169	ASP	-1	-0.742	-0.867	23.005	-0.161	-0.161	0.000	0.000	0.000	0.000
168	A	170	PHE	0	0.047	0.006	16.632	0.000	0.000	0.000	0.000	0.000	0.000
169	A	171	ALA	0	0.034	0.031	21.127	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	172	ALA	0	0.006	0.004	22.107	0.001	0.001	0.000	0.000	0.000	0.000
171	A	173	ALA	0	-0.004	-0.011	23.519	0.004	0.004	0.000	0.000	0.000	0.000
172	A	174	ALA	0	0.005	0.005	20.746	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	175	HIS	0	0.016	0.008	22.784	0.004	0.004	0.000	0.000	0.000	0.000
174	A	176	LEU	0	-0.006	-0.010	25.663	0.008	0.008	0.000	0.000	0.000	0.000
175	A	177	SER	0	-0.011	0.010	24.182	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	178	VAL	0	0.008	0.004	24.474	0.001	0.001	0.000	0.000	0.000	0.000
177	A	179	ILE	0	0.018	-0.001	27.005	0.011	0.011	0.000	0.000	0.000	0.000
178	A	180	ASP	-1	-0.836	-0.905	29.422	-0.168	-0.168	0.000	0.000	0.000	0.000
179	A	181	TYR	0	-0.041	-0.028	27.026	0.001	0.001	0.000	0.000	0.000	0.000
180	A	182	PHE	0	-0.044	-0.031	28.854	0.008	0.008	0.000	0.000	0.000	0.000
181	A	183	GLY	0	0.001	-0.004	32.978	0.011	0.011	0.000	0.000	0.000	0.000
182	A	184	ASP	-1	-0.806	-0.882	34.278	-0.123	-0.123	0.000	0.000	0.000	0.000
183	A	185	VAL	0	0.015	0.006	31.813	0.007	0.007	0.000	0.000	0.000	0.000
184	A	186	PRO	0	-0.045	-0.007	35.218	0.001	0.001	0.000	0.000	0.000	0.000
185	A	187	TRP	0	0.064	-0.006	30.251	0.011	0.011	0.000	0.000	0.000	0.000
186	A	188	LYS	1	0.865	0.932	36.967	0.092	0.092	0.000	0.000	0.000	0.000
187	A	189	ASP	-1	-0.882	-0.946	40.228	-0.083	-0.083	0.000	0.000	0.000	0.000
188	A	190	PHE	0	-0.045	-0.002	37.155	0.004	0.004	0.000	0.000	0.000	0.000
189	A	191	GLN	0	0.024	0.013	37.188	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	192	ALA	0	0.021	0.008	35.671	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	193	ALA	0	0.022	0.001	33.017	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	194	LYS	1	0.891	0.943	32.431	0.106	0.106	0.000	0.000	0.000	0.000
193	A	195	THR	0	-0.043	-0.026	32.937	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	196	TRP	0	-0.067	-0.040	26.443	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	197	TYR	0	0.030	0.011	26.492	-0.019	-0.019	0.000	0.000	0.000	0.000
196	A	198	MET	0	0.008	0.011	28.204	-0.014	-0.014	0.000	0.000	0.000	0.000
197	A	199	LYS	1	0.924	0.964	27.849	0.113	0.113	0.000	0.000	0.000	0.000
198	A	200	LEU	0	-0.012	-0.015	23.014	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	201	LYS	1	0.817	0.933	23.751	0.174	0.174	0.000	0.000	0.000	0.000
200	A	202	SER	0	0.018	0.006	25.272	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	203	ARG	1	0.743	0.856	19.778	0.261	0.261	0.000	0.000	0.000	0.000
202	A	204	PRO	0	-0.013	-0.023	18.342	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	205	CYS	0	-0.023	0.007	16.582	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	206	PHE	0	0.076	0.032	17.669	-0.031	-0.031	0.000	0.000	0.000	0.000
205	A	207	ARG	1	0.940	0.985	20.433	0.363	0.363	0.000	0.000	0.000	0.000
206	A	208	PRO	0	0.010	-0.013	16.803	0.023	0.023	0.000	0.000	0.000	0.000
207	A	209	ILE	0	0.033	0.025	18.035	0.016	0.016	0.000	0.000	0.000	0.000
208	A	210	LEU	0	-0.034	-0.001	21.038	0.026	0.026	0.000	0.000	0.000	0.000
209	A	211	ALA	0	0.017	0.014	22.184	0.025	0.025	0.000	0.000	0.000	0.000
210	A	212	ASP	-1	-0.793	-0.850	20.809	-0.409	-0.409	0.000	0.000	0.000	0.000
211	A	213	ARG	1	0.819	0.890	23.520	0.283	0.283	0.000	0.000	0.000	0.000
212	A	214	TRP	0	0.031	0.018	22.441	-0.022	-0.022	0.000	0.000	0.000	0.000
213	A	215	PRO	0	0.036	0.013	27.078	0.018	0.018	0.000	0.000	0.000	0.000
214	A	216	GLY	0	-0.034	-0.013	30.161	0.004	0.004	0.000	0.000	0.000	0.000
215	A	217	LEU	0	-0.053	-0.025	28.608	0.011	0.011	0.000	0.000	0.000	0.000
216	A	218	ALA	0	0.001	0.022	30.711	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	219	PRO	0	0.017	0.019	29.876	0.007	0.007	0.000	0.000	0.000	0.000
218	A	220	ALA	0	-0.005	-0.012	31.990	0.009	0.009	0.000	0.000	0.000	0.000
219	A	221	ALA	0	-0.007	-0.018	33.303	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	222	HIS	0	0.000	-0.007	33.330	0.001	0.001	0.000	0.000	0.000	0.000
221	A	223	TYR	0	-0.081	-0.022	24.505	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	224	ASP	-1	-0.877	-0.951	28.243	-0.227	-0.227	0.000	0.000	0.000	0.000
223	A	225	ASP	-1	-0.837	-0.898	29.360	-0.169	-0.169	0.000	0.000	0.000	0.000
224	A	226	LEU	0	-0.077	-0.066	27.322	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	227	ASP	-1	-0.931	-0.955	31.106	-0.132	-0.132	0.000	0.000	0.000	0.000
226	A	228	PHE	0	0.011	0.010	31.667	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:VAL)