FMO DATABASE

FMODB ID: 2L2KR

Calculation Name: 2NN6-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NN6

Chain ID: B

ChEMBL ID:

UniProt ID: Q9Y3B2

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	-2720886.360056
FMO2-HF: Nuclear repulsion	2631124.796121
FMO2-HF: Total energy	-89761.563935
FMO2-MP2: Total energy	-90021.99277

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(B:6:LEU)

Summations of interaction energy for fragment #1(B:6:LEU)

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.
-8.26	-2.078	0.341	-2.716	-3.809	-0.005

Interaction energy analysis for fragmet #1(B:6:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : 0.004

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	B	8	ASP	-1	-0.857	-0.952	3.789	-3.778	-0.865	-0.025	-1.503	-1.385	0.005
4	B	9	GLN	0	0.029	0.033	6.467	0.305	0.305	0.000	0.000	0.000	0.000
5	B	10	GLY	0	0.001	0.014	9.508	0.183	0.183	0.000	0.000	0.000	0.000
6	B	11	TYR	0	-0.138	-0.082	9.138	0.312	0.312	0.000	0.000	0.000	0.000
7	B	12	ARG	1	0.854	0.916	6.246	0.339	0.339	0.000	0.000	0.000	0.000
8	B	13	VAL	0	0.051	0.016	2.846	-0.818	0.088	0.303	-0.126	-1.084	-0.002
9	B	14	ASP	-1	-0.846	-0.908	5.052	-0.713	-0.555	-0.001	-0.015	-0.142	0.000
10	B	15	GLY	0	-0.013	0.020	8.464	0.203	0.203	0.000	0.000	0.000	0.000
11	B	16	ARG	1	0.731	0.841	9.770	0.943	0.943	0.000	0.000	0.000	0.000
12	B	17	ARG	1	0.859	0.920	10.657	0.556	0.556	0.000	0.000	0.000	0.000
13	B	18	ALA	0	0.025	0.015	9.735	0.055	0.055	0.000	0.000	0.000	0.000
14	B	19	GLY	0	0.061	0.026	11.595	0.085	0.085	0.000	0.000	0.000	0.000
15	B	20	GLU	-1	-0.925	-0.956	14.740	-0.519	-0.519	0.000	0.000	0.000	0.000
16	B	21	LEU	0	0.040	0.018	14.868	-0.059	-0.059	0.000	0.000	0.000	0.000
17	B	22	ARG	1	0.767	0.847	13.862	0.209	0.209	0.000	0.000	0.000	0.000
18	B	23	LYS	1	0.865	0.921	16.661	0.463	0.463	0.000	0.000	0.000	0.000
19	B	24	ILE	0	0.061	0.057	20.063	0.006	0.006	0.000	0.000	0.000	0.000
20	B	25	GLN	0	-0.039	-0.012	22.453	0.009	0.009	0.000	0.000	0.000	0.000
21	B	26	ALA	0	0.027	-0.014	25.859	0.003	0.003	0.000	0.000	0.000	0.000
22	B	27	ARG	1	0.853	0.938	28.404	0.072	0.072	0.000	0.000	0.000	0.000
23	B	28	MET	0	0.035	0.014	31.744	0.002	0.002	0.000	0.000	0.000	0.000
24	B	29	GLY	0	0.038	0.006	33.919	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	30	VAL	0	-0.118	-0.053	33.442	0.001	0.001	0.000	0.000	0.000	0.000
26	B	31	PHE	0	0.000	-0.012	34.488	0.002	0.002	0.000	0.000	0.000	0.000
27	B	32	ALA	0	0.072	0.039	39.319	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	33	GLN	0	-0.092	-0.045	42.183	0.000	0.000	0.000	0.000	0.000	0.000
29	B	34	ALA	0	-0.027	-0.029	40.303	0.003	0.003	0.000	0.000	0.000	0.000
30	B	35	ASP	-1	-0.870	-0.953	41.196	-0.034	-0.034	0.000	0.000	0.000	0.000
31	B	36	GLY	0	0.070	0.048	38.600	-0.003	-0.003	0.000	0.000	0.000	0.000
32	B	37	SER	0	-0.077	-0.041	35.965	0.003	0.003	0.000	0.000	0.000	0.000
33	B	38	ALA	0	0.031	0.030	31.407	-0.006	-0.006	0.000	0.000	0.000	0.000
34	B	39	TYR	0	-0.063	-0.059	25.945	0.009	0.009	0.000	0.000	0.000	0.000
35	B	40	ILE	0	-0.014	0.005	24.328	-0.009	-0.009	0.000	0.000	0.000	0.000
36	B	41	GLU	-1	-0.769	-0.891	22.143	-0.099	-0.099	0.000	0.000	0.000	0.000
37	B	42	GLN	0	0.013	-0.016	18.283	-0.008	-0.008	0.000	0.000	0.000	0.000
38	B	43	GLY	0	0.017	0.013	17.277	-0.015	-0.015	0.000	0.000	0.000	0.000
39	B	44	ASN	0	-0.092	-0.058	16.447	0.010	0.010	0.000	0.000	0.000	0.000
40	B	45	THR	0	0.025	0.040	17.759	0.030	0.030	0.000	0.000	0.000	0.000
41	B	46	LYS	1	0.758	0.919	19.676	0.090	0.090	0.000	0.000	0.000	0.000
42	B	47	ALA	0	0.055	0.037	23.472	0.016	0.016	0.000	0.000	0.000	0.000
43	B	48	LEU	0	-0.074	-0.037	26.266	-0.010	-0.010	0.000	0.000	0.000	0.000
44	B	49	ALA	0	0.019	0.022	29.954	0.007	0.007	0.000	0.000	0.000	0.000
45	B	50	VAL	0	-0.036	-0.027	31.739	-0.004	-0.004	0.000	0.000	0.000	0.000
46	B	51	VAL	0	-0.006	0.021	35.525	0.003	0.003	0.000	0.000	0.000	0.000
47	B	52	TYR	0	-0.047	-0.004	38.046	0.000	0.000	0.000	0.000	0.000	0.000
48	B	53	GLY	0	0.112	0.052	41.829	0.000	0.000	0.000	0.000	0.000	0.000
49	B	54	PRO	0	-0.034	-0.015	44.109	0.003	0.003	0.000	0.000	0.000	0.000
50	B	55	HIS	0	-0.071	-0.044	43.759	0.002	0.002	0.000	0.000	0.000	0.000
51	B	56	GLU	-1	-0.794	-0.894	47.828	-0.011	-0.011	0.000	0.000	0.000	0.000
52	B	57	ILE	0	-0.016	-0.022	47.952	0.001	0.001	0.000	0.000	0.000	0.000
53	B	58	ARG	1	0.906	0.961	47.181	0.012	0.012	0.000	0.000	0.000	0.000
54	B	59	GLY	0	-0.006	-0.012	48.059	0.001	0.001	0.000	0.000	0.000	0.000
55	B	60	SER	0	-0.042	-0.021	47.832	0.000	0.000	0.000	0.000	0.000	0.000
56	B	61	ARG	1	0.866	0.927	49.838	0.008	0.008	0.000	0.000	0.000	0.000
57	B	62	ALA	0	0.013	0.009	50.752	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	63	ARG	1	0.967	0.989	43.095	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	64	ALA	0	0.028	0.000	48.623	0.000	0.000	0.000	0.000	0.000	0.000
60	B	65	LEU	0	0.028	0.019	43.971	0.000	0.000	0.000	0.000	0.000	0.000
61	B	66	PRO	0	-0.002	0.000	48.210	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	67	ASP	-1	-0.838	-0.914	47.825	-0.022	-0.022	0.000	0.000	0.000	0.000
63	B	68	ARG	1	0.875	0.942	41.199	0.026	0.026	0.000	0.000	0.000	0.000
64	B	69	ALA	0	-0.026	-0.008	43.863	0.001	0.001	0.000	0.000	0.000	0.000
65	B	70	LEU	0	-0.047	-0.034	42.392	0.002	0.002	0.000	0.000	0.000	0.000
66	B	71	VAL	0	-0.002	-0.007	36.935	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	72	ASN	0	-0.042	-0.017	37.861	0.004	0.004	0.000	0.000	0.000	0.000
68	B	73	CYS	0	0.046	0.014	33.192	-0.005	-0.005	0.000	0.000	0.000	0.000
69	B	74	GLN	0	-0.036	-0.026	33.348	0.003	0.003	0.000	0.000	0.000	0.000
70	B	75	TYR	-1	-0.847	-0.930	23.382	-0.007	-0.007	0.000	0.000	0.000	0.000
71	B	76	SER	-1	-0.764	-0.868	28.861	0.014	0.014	0.000	0.000	0.000	0.000
72	B	77	SER	-1	-0.825	-0.912	24.033	0.023	0.023	0.000	0.000	0.000	0.000
73	B	78	ALA	0	0.008	-0.013	26.074	0.009	0.009	0.000	0.000	0.000	0.000
74	B	79	THR	0	-0.079	-0.054	24.970	0.009	0.009	0.000	0.000	0.000	0.000
75	B	80	PHE	0	0.035	0.005	24.138	0.014	0.014	0.000	0.000	0.000	0.000
76	B	81	SER	0	-0.013	0.018	22.542	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	82	THR	0	-0.029	-0.003	19.414	0.002	0.002	0.000	0.000	0.000	0.000
78	B	83	GLY	0	0.065	0.044	17.744	-0.002	-0.002	0.000	0.000	0.000	0.000
79	B	84	GLU	-1	-0.917	-0.971	18.543	0.216	0.216	0.000	0.000	0.000	0.000
80	B	85	ARG	1	0.992	0.969	21.590	-0.094	-0.094	0.000	0.000	0.000	0.000
81	B	86	LYS	1	0.789	0.920	21.093	-0.169	-0.169	0.000	0.000	0.000	0.000
82	B	87	ARG	1	0.881	0.927	26.311	-0.086	-0.086	0.000	0.000	0.000	0.000
83	B	88	ARG	0	0.086	0.029	23.513	0.018	0.018	0.000	0.000	0.000	0.000
84	B	89	PRO	0	0.030	0.037	29.650	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	90	HIS	0	-0.005	0.006	31.406	0.002	0.002	0.000	0.000	0.000	0.000
86	B	91	GLY	0	-0.053	-0.028	27.910	0.002	0.002	0.000	0.000	0.000	0.000
87	B	92	ASP	-1	-0.801	-0.908	27.738	0.039	0.039	0.000	0.000	0.000	0.000
88	B	93	ARG	1	0.925	0.948	27.727	-0.070	-0.070	0.000	0.000	0.000	0.000
89	B	94	LYS	1	1.033	1.027	20.017	-0.115	-0.115	0.000	0.000	0.000	0.000
90	B	95	SER	0	0.044	0.043	25.996	-0.007	-0.007	0.000	0.000	0.000	0.000
91	B	96	CYS	0	-0.027	0.006	27.550	-0.007	-0.007	0.000	0.000	0.000	0.000
92	B	97	GLU	-1	-0.899	-0.949	25.696	0.028	0.028	0.000	0.000	0.000	0.000
93	B	98	MET	0	0.019	-0.006	22.238	-0.012	-0.012	0.000	0.000	0.000	0.000
94	B	99	GLY	0	-0.015	-0.012	26.872	-0.008	-0.008	0.000	0.000	0.000	0.000
95	B	100	LEU	0	-0.076	-0.044	30.157	-0.007	-0.007	0.000	0.000	0.000	0.000
96	B	101	GLN	0	0.028	0.001	24.053	-0.004	-0.004	0.000	0.000	0.000	0.000
97	B	102	LEU	0	-0.039	-0.017	26.925	-0.008	-0.008	0.000	0.000	0.000	0.000
98	B	103	ARG	1	0.853	0.910	29.969	0.010	0.010	0.000	0.000	0.000	0.000
99	B	104	GLN	0	-0.027	-0.005	30.607	-0.008	-0.008	0.000	0.000	0.000	0.000
100	B	105	THR	0	-0.001	-0.027	28.201	-0.005	-0.005	0.000	0.000	0.000	0.000
101	B	106	PHE	0	0.014	0.000	29.977	-0.003	-0.003	0.000	0.000	0.000	0.000
102	B	107	GLU	-1	-0.867	-0.915	34.217	-0.019	-0.019	0.000	0.000	0.000	0.000
103	B	108	ALA	0	-0.089	-0.015	34.098	0.001	0.001	0.000	0.000	0.000	0.000
104	B	109	ALA	0	-0.112	-0.062	34.369	0.001	0.001	0.000	0.000	0.000	0.000
105	B	110	ILE	0	0.107	0.034	35.869	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	111	LEU	0	0.007	0.013	38.535	0.000	0.000	0.000	0.000	0.000	0.000
107	B	112	THR	0	0.000	0.014	40.829	0.001	0.001	0.000	0.000	0.000	0.000
108	B	113	GLN	0	-0.022	-0.008	43.569	0.001	0.001	0.000	0.000	0.000	0.000
109	B	114	LEU	0	-0.011	-0.001	46.182	0.001	0.001	0.000	0.000	0.000	0.000
110	B	115	HIS	0	0.041	0.001	44.316	0.000	0.000	0.000	0.000	0.000	0.000
111	B	116	PRO	0	0.125	0.091	47.859	0.001	0.001	0.000	0.000	0.000	0.000
112	B	117	ARG	1	0.879	0.930	49.074	0.013	0.013	0.000	0.000	0.000	0.000
113	B	118	SER	0	-0.119	-0.051	46.905	0.001	0.001	0.000	0.000	0.000	0.000
114	B	119	GLN	0	-0.078	-0.076	42.449	0.001	0.001	0.000	0.000	0.000	0.000
115	B	120	ILE	0	0.001	0.032	39.596	0.000	0.000	0.000	0.000	0.000	0.000
116	B	121	ASP	-1	-0.795	-0.860	39.080	-0.017	-0.017	0.000	0.000	0.000	0.000
117	B	122	ILE	0	0.039	-0.024	33.567	-0.002	-0.002	0.000	0.000	0.000	0.000
118	B	123	TYR	0	-0.161	-0.072	33.854	0.004	0.004	0.000	0.000	0.000	0.000
119	B	124	VAL	0	-0.036	-0.025	27.927	-0.005	-0.005	0.000	0.000	0.000	0.000
120	B	125	GLN	0	-0.042	-0.022	28.877	0.007	0.007	0.000	0.000	0.000	0.000
121	B	126	VAL	0	0.003	0.019	22.227	-0.013	-0.013	0.000	0.000	0.000	0.000
122	B	127	LEU	0	-0.056	-0.045	25.433	0.009	0.009	0.000	0.000	0.000	0.000
123	B	128	GLN	0	-0.049	-0.057	20.159	-0.005	-0.005	0.000	0.000	0.000	0.000
124	B	129	ALA	0	0.055	0.034	19.088	-0.024	-0.024	0.000	0.000	0.000	0.000
125	B	130	ASP	-1	-0.862	-0.963	13.888	-0.118	-0.118	0.000	0.000	0.000	0.000
126	B	131	GLY	0	0.066	0.062	13.970	-0.048	-0.048	0.000	0.000	0.000	0.000
127	B	132	GLY	0	0.025	0.016	14.893	-0.030	-0.030	0.000	0.000	0.000	0.000
128	B	133	THR	0	0.003	-0.006	17.134	-0.007	-0.007	0.000	0.000	0.000	0.000
129	B	134	TYR	0	0.104	0.039	19.765	-0.009	-0.009	0.000	0.000	0.000	0.000
130	B	135	ALA	0	0.039	0.003	19.826	0.000	0.000	0.000	0.000	0.000	0.000
131	B	136	ALA	0	0.016	0.019	21.196	-0.007	-0.007	0.000	0.000	0.000	0.000
132	B	137	CYS	0	-0.019	-0.011	22.846	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	138	VAL	0	0.065	0.057	24.904	0.003	0.003	0.000	0.000	0.000	0.000
134	B	139	ASN	0	0.096	0.062	23.589	0.004	0.004	0.000	0.000	0.000	0.000
135	B	140	ALA	0	-0.016	0.003	26.413	0.006	0.006	0.000	0.000	0.000	0.000
136	B	141	ALA	0	-0.014	-0.009	28.205	0.006	0.006	0.000	0.000	0.000	0.000
137	B	142	THR	0	-0.037	-0.048	29.813	0.001	0.001	0.000	0.000	0.000	0.000
138	B	143	LEU	0	-0.090	-0.058	28.486	0.001	0.001	0.000	0.000	0.000	0.000
139	B	144	ALA	0	0.025	0.012	32.469	0.003	0.003	0.000	0.000	0.000	0.000
140	B	145	VAL	0	-0.010	-0.021	34.413	0.004	0.004	0.000	0.000	0.000	0.000
141	B	146	LEU	0	-0.041	-0.038	33.383	0.000	0.000	0.000	0.000	0.000	0.000
142	B	147	ASP	-1	-0.811	-0.886	36.718	-0.052	-0.052	0.000	0.000	0.000	0.000
143	B	148	ALA	0	0.016	0.054	38.420	0.002	0.002	0.000	0.000	0.000	0.000
144	B	149	GLY	0	-0.029	-0.033	40.395	0.003	0.003	0.000	0.000	0.000	0.000
145	B	150	ILE	0	-0.102	-0.050	40.230	0.000	0.000	0.000	0.000	0.000	0.000
146	B	151	PRO	0	-0.050	-0.012	40.541	-0.003	-0.003	0.000	0.000	0.000	0.000
147	B	152	MET	0	0.029	0.000	34.542	0.001	0.001	0.000	0.000	0.000	0.000
148	B	153	ARG	1	0.874	0.940	37.317	0.047	0.047	0.000	0.000	0.000	0.000
149	B	154	ASP	-1	-0.766	-0.889	33.091	-0.095	-0.095	0.000	0.000	0.000	0.000
150	B	155	PHE	0	-0.036	-0.012	30.231	0.002	0.002	0.000	0.000	0.000	0.000
151	B	156	VAL	0	-0.010	-0.013	28.644	-0.007	-0.007	0.000	0.000	0.000	0.000
152	B	157	CYS	0	-0.031	-0.014	25.589	0.001	0.001	0.000	0.000	0.000	0.000
153	B	158	ALA	0	0.016	0.028	22.691	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	159	CYS	0	-0.083	-0.006	18.880	-0.016	-0.016	0.000	0.000	0.000	0.000
155	B	160	SER	0	0.053	0.023	14.938	0.027	0.027	0.000	0.000	0.000	0.000
156	B	161	ALA	0	-0.017	-0.010	14.133	-0.041	-0.041	0.000	0.000	0.000	0.000
157	B	162	GLY	0	0.010	0.010	10.283	0.062	0.062	0.000	0.000	0.000	0.000
158	B	163	PHE	0	-0.023	-0.018	10.228	-0.116	-0.116	0.000	0.000	0.000	0.000
159	B	164	VAL	0	0.013	-0.010	3.697	-0.016	0.184	0.002	-0.025	-0.178	0.000
160	B	165	ASP	-1	-0.855	-0.910	3.353	-5.283	-3.278	0.062	-1.047	-1.020	-0.008
161	B	166	GLY	0	-0.051	-0.031	6.168	0.089	0.089	0.000	0.000	0.000	0.000
162	B	167	THR	0	-0.075	-0.051	8.282	0.024	0.024	0.000	0.000	0.000	0.000
163	B	168	ALA	0	-0.002	0.005	9.901	-0.009	-0.009	0.000	0.000	0.000	0.000
164	B	169	LEU	0	-0.017	-0.002	6.579	-0.040	-0.040	0.000	0.000	0.000	0.000
165	B	170	ALA	0	0.027	0.015	11.228	0.108	0.108	0.000	0.000	0.000	0.000
166	B	171	ASP	-1	-0.905	-0.946	13.599	-0.374	-0.374	0.000	0.000	0.000	0.000
167	B	172	LEU	0	-0.027	-0.009	8.900	-0.068	-0.068	0.000	0.000	0.000	0.000
168	B	173	SER	0	-0.039	-0.034	9.952	0.089	0.089	0.000	0.000	0.000	0.000
169	B	174	HIS	0	0.042	0.017	11.496	0.054	0.054	0.000	0.000	0.000	0.000
170	B	175	VAL	0	0.004	-0.005	5.626	0.109	0.109	0.000	0.000	0.000	0.000
171	B	176	GLU	-1	-0.760	-0.842	5.779	-0.292	-0.292	0.000	0.000	0.000	0.000
172	B	177	GLU	-1	-0.808	-0.880	6.750	0.087	0.087	0.000	0.000	0.000	0.000
173	B	178	ALA	0	-0.080	-0.045	7.621	0.026	0.026	0.000	0.000	0.000	0.000
174	B	179	ALA	0	-0.058	-0.022	5.366	0.170	0.170	0.000	0.000	0.000	0.000
175	B	180	GLY	0	-0.062	-0.023	6.426	0.046	0.046	0.000	0.000	0.000	0.000
176	B	181	GLY	0	0.044	0.021	8.457	-0.036	-0.036	0.000	0.000	0.000	0.000
177	B	182	PRO	0	-0.048	-0.039	8.245	-0.023	-0.023	0.000	0.000	0.000	0.000
178	B	183	GLN	0	0.014	-0.016	10.737	-0.065	-0.065	0.000	0.000	0.000	0.000
179	B	184	LEU	0	0.046	0.023	13.304	0.036	0.036	0.000	0.000	0.000	0.000
180	B	185	ALA	0	-0.001	-0.010	16.639	-0.034	-0.034	0.000	0.000	0.000	0.000
181	B	186	LEU	0	0.000	0.004	19.305	0.014	0.014	0.000	0.000	0.000	0.000
182	B	187	ALA	0	-0.017	0.007	22.823	-0.010	-0.010	0.000	0.000	0.000	0.000
183	B	188	LEU	0	-0.054	-0.024	25.200	0.003	0.003	0.000	0.000	0.000	0.000
184	B	189	LEU	0	0.038	0.017	27.569	-0.002	-0.002	0.000	0.000	0.000	0.000
185	B	190	PRO	0	0.024	-0.006	28.929	0.001	0.001	0.000	0.000	0.000	0.000
186	B	191	ALA	0	-0.025	0.004	30.928	0.002	0.002	0.000	0.000	0.000	0.000
187	B	192	SER	0	-0.076	-0.045	33.748	0.001	0.001	0.000	0.000	0.000	0.000
188	B	193	GLY	0	-0.069	-0.027	30.161	-0.003	-0.003	0.000	0.000	0.000	0.000
189	B	194	GLN	0	-0.015	-0.006	29.729	0.001	0.001	0.000	0.000	0.000	0.000
190	B	195	ILE	0	0.026	0.004	25.677	-0.005	-0.005	0.000	0.000	0.000	0.000
191	B	196	ALA	0	-0.034	-0.012	28.582	0.007	0.007	0.000	0.000	0.000	0.000
192	B	197	LEU	0	0.013	0.025	24.747	0.006	0.006	0.000	0.000	0.000	0.000
193	B	198	LEU	0	-0.037	-0.055	22.062	-0.013	-0.013	0.000	0.000	0.000	0.000
194	B	199	GLU	-1	-0.830	-0.890	21.978	-0.013	-0.013	0.000	0.000	0.000	0.000
195	B	200	MET	0	-0.055	-0.007	16.870	-0.010	-0.010	0.000	0.000	0.000	0.000
196	B	201	ASP	-1	-0.905	-0.944	17.059	0.020	0.020	0.000	0.000	0.000	0.000
197	B	202	ALA	0	-0.018	0.012	13.669	0.015	0.015	0.000	0.000	0.000	0.000
198	B	203	ARG	1	0.915	0.943	13.285	-0.131	-0.131	0.000	0.000	0.000	0.000
199	B	204	LEU	0	-0.053	-0.023	13.499	0.004	0.004	0.000	0.000	0.000	0.000
200	B	205	HIS	0	-0.038	-0.040	15.377	0.029	0.029	0.000	0.000	0.000	0.000
201	B	206	GLU	-1	-0.921	-0.954	17.963	-0.069	-0.069	0.000	0.000	0.000	0.000
202	B	207	ASP	-1	-0.808	-0.883	18.799	-0.131	-0.131	0.000	0.000	0.000	0.000
203	B	208	HIS	0	-0.021	-0.009	14.885	-0.043	-0.043	0.000	0.000	0.000	0.000
204	B	209	LEU	0	0.062	0.031	16.966	-0.026	-0.026	0.000	0.000	0.000	0.000
205	B	210	GLU	-1	-0.807	-0.892	19.327	-0.157	-0.157	0.000	0.000	0.000	0.000
206	B	211	ARG	1	0.835	0.902	15.960	0.202	0.202	0.000	0.000	0.000	0.000
207	B	212	VAL	0	-0.019	0.000	13.749	-0.028	-0.028	0.000	0.000	0.000	0.000
208	B	213	LEU	0	-0.038	-0.039	16.342	-0.001	-0.001	0.000	0.000	0.000	0.000
209	B	214	GLU	-1	-0.917	-0.970	19.800	-0.181	-0.181	0.000	0.000	0.000	0.000
210	B	215	ALA	0	-0.050	-0.019	15.688	-0.009	-0.009	0.000	0.000	0.000	0.000
211	B	216	ALA	0	0.023	0.006	17.719	0.001	0.001	0.000	0.000	0.000	0.000
212	B	217	ALA	0	0.038	0.028	18.831	0.010	0.010	0.000	0.000	0.000	0.000
213	B	218	GLN	0	-0.035	-0.039	20.977	0.026	0.026	0.000	0.000	0.000	0.000
214	B	219	ALA	0	0.018	0.000	18.409	0.007	0.007	0.000	0.000	0.000	0.000
215	B	220	ALA	0	0.036	0.003	20.505	0.006	0.006	0.000	0.000	0.000	0.000
216	B	221	ARG	1	0.964	0.980	23.301	0.160	0.160	0.000	0.000	0.000	0.000
217	B	222	ASP	-1	-0.860	-0.911	21.667	-0.251	-0.251	0.000	0.000	0.000	0.000
218	B	223	VAL	0	0.055	0.022	21.600	0.014	0.014	0.000	0.000	0.000	0.000
219	B	224	HIS	1	0.852	0.934	24.213	0.147	0.147	0.000	0.000	0.000	0.000
220	B	225	THR	0	-0.075	-0.047	26.884	0.008	0.008	0.000	0.000	0.000	0.000
221	B	226	LEU	0	-0.035	-0.018	23.297	0.009	0.009	0.000	0.000	0.000	0.000
222	B	227	LEU	0	0.078	0.010	26.317	0.011	0.011	0.000	0.000	0.000	0.000
223	B	228	ASP	-1	-0.805	-0.874	29.090	-0.101	-0.101	0.000	0.000	0.000	0.000
224	B	229	ARG	1	0.907	0.955	30.085	0.165	0.165	0.000	0.000	0.000	0.000
225	B	230	VAL	0	-0.028	-0.010	28.260	0.008	0.008	0.000	0.000	0.000	0.000
226	B	231	VAL	0	0.035	0.021	31.596	0.008	0.008	0.000	0.000	0.000	0.000
227	B	232	ARG	1	0.809	0.875	34.376	0.109	0.109	0.000	0.000	0.000	0.000
228	B	233	GLN	0	-0.089	-0.041	34.434	0.007	0.007	0.000	0.000	0.000	0.000
229	B	234	HIS	1	0.918	0.961	35.547	0.075	0.075	0.000	0.000	0.000	0.000
230	B	235	VAL	0	0.035	0.028	37.813	0.005	0.005	0.000	0.000	0.000	0.000
231	B	236	ARG	1	0.941	0.965	40.530	0.087	0.087	0.000	0.000	0.000	0.000
232	B	237	GLU	-1	-0.901	-0.965	39.069	-0.064	-0.064	0.000	0.000	0.000	0.000
233	B	238	ALA	0	0.058	0.045	41.711	0.004	0.004	0.000	0.000	0.000	0.000
234	B	239	SER	0	-0.060	-0.028	43.375	0.003	0.003	0.000	0.000	0.000	0.000
235	B	240	ILE	0	-0.120	-0.037	44.810	0.005	0.005	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:6:LEU)