FMO DATABASE

FMODB ID: 6G63Z

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	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	-2716158.946176
FMO2-HF: Nuclear repulsion	2626393.604395
FMO2-HF: Total energy	-89765.341781
FMO2-MP2: Total energy	-90024.999013

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.
-8.163	-2.34	0.578	-2.649	-3.751	-0.011

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 : 0.001 / 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	B	8	ASP	-1	-0.822	-0.906	3.846	-2.711	-0.727	-0.014	-0.957	-1.012	0.003
4	B	9	GLN	0	-0.035	-0.023	6.378	0.503	0.503	0.000	0.000	0.000	0.000
5	B	10	GLY	0	-0.021	-0.003	9.676	0.248	0.248	0.000	0.000	0.000	0.000
6	B	11	TYR	0	-0.121	-0.054	8.765	0.379	0.379	0.000	0.000	0.000	0.000
7	B	12	ARG	1	0.820	0.898	6.329	0.287	0.287	0.000	0.000	0.000	0.000
8	B	13	VAL	0	0.033	0.010	2.813	-0.538	0.254	0.350	-0.210	-0.932	-0.001
9	B	14	ASP	-1	-0.823	-0.903	4.899	-0.720	-0.612	-0.001	-0.008	-0.099	0.000
10	B	15	GLY	0	-0.020	-0.004	8.304	0.267	0.267	0.000	0.000	0.000	0.000
11	B	16	ARG	1	0.712	0.852	10.065	0.897	0.897	0.000	0.000	0.000	0.000
12	B	17	ARG	1	0.884	0.917	10.595	0.613	0.613	0.000	0.000	0.000	0.000
13	B	18	ALA	0	0.053	0.026	9.570	0.037	0.037	0.000	0.000	0.000	0.000
14	B	19	GLY	0	0.036	0.016	11.105	0.098	0.098	0.000	0.000	0.000	0.000
15	B	20	GLU	-1	-0.862	-0.902	14.369	-0.560	-0.560	0.000	0.000	0.000	0.000
16	B	21	LEU	0	0.038	0.025	14.955	-0.057	-0.057	0.000	0.000	0.000	0.000
17	B	22	ARG	1	0.747	0.849	13.926	0.264	0.264	0.000	0.000	0.000	0.000
18	B	23	LYS	1	0.859	0.909	16.353	0.508	0.508	0.000	0.000	0.000	0.000
19	B	24	ILE	0	0.030	0.029	19.948	0.012	0.012	0.000	0.000	0.000	0.000
20	B	25	GLN	0	-0.060	-0.019	22.302	0.009	0.009	0.000	0.000	0.000	0.000
21	B	26	ALA	0	0.028	-0.003	25.627	0.005	0.005	0.000	0.000	0.000	0.000
22	B	27	ARG	1	0.855	0.939	28.484	0.078	0.078	0.000	0.000	0.000	0.000
23	B	28	MET	0	0.070	0.042	32.008	0.001	0.001	0.000	0.000	0.000	0.000
24	B	29	GLY	0	0.045	0.031	34.325	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	30	VAL	0	-0.123	-0.047	33.522	0.001	0.001	0.000	0.000	0.000	0.000
26	B	31	PHE	0	-0.019	-0.030	34.942	0.004	0.004	0.000	0.000	0.000	0.000
27	B	32	ALA	0	0.067	0.030	39.500	0.001	0.001	0.000	0.000	0.000	0.000
28	B	33	GLN	0	-0.066	-0.025	42.636	0.000	0.000	0.000	0.000	0.000	0.000
29	B	34	ALA	0	-0.018	-0.035	40.760	0.003	0.003	0.000	0.000	0.000	0.000
30	B	35	ASP	-1	-0.908	-0.952	41.535	-0.038	-0.038	0.000	0.000	0.000	0.000
31	B	36	GLY	0	0.049	0.043	38.967	-0.003	-0.003	0.000	0.000	0.000	0.000
32	B	37	SER	0	-0.079	-0.059	36.062	0.004	0.004	0.000	0.000	0.000	0.000
33	B	38	ALA	0	0.004	-0.007	31.461	-0.006	-0.006	0.000	0.000	0.000	0.000
34	B	39	TYR	0	-0.037	-0.026	26.009	0.011	0.011	0.000	0.000	0.000	0.000
35	B	40	ILE	0	-0.014	-0.015	24.479	-0.009	-0.009	0.000	0.000	0.000	0.000
36	B	41	GLU	-1	-0.777	-0.866	22.116	-0.111	-0.111	0.000	0.000	0.000	0.000
37	B	42	GLN	0	0.048	0.022	18.152	0.005	0.005	0.000	0.000	0.000	0.000
38	B	43	GLY	0	0.024	0.014	17.616	-0.025	-0.025	0.000	0.000	0.000	0.000
39	B	44	ASN	0	-0.046	-0.049	16.775	0.018	0.018	0.000	0.000	0.000	0.000
40	B	45	THR	0	0.004	0.016	17.828	0.034	0.034	0.000	0.000	0.000	0.000
41	B	46	LYS	1	0.802	0.920	19.795	0.098	0.098	0.000	0.000	0.000	0.000
42	B	47	ALA	0	0.027	0.014	23.481	0.016	0.016	0.000	0.000	0.000	0.000
43	B	48	LEU	0	-0.046	-0.027	26.195	-0.009	-0.009	0.000	0.000	0.000	0.000
44	B	49	ALA	0	0.015	0.013	29.999	0.005	0.005	0.000	0.000	0.000	0.000
45	B	50	VAL	0	-0.042	-0.026	32.074	-0.004	-0.004	0.000	0.000	0.000	0.000
46	B	51	VAL	0	-0.013	0.003	35.899	0.003	0.003	0.000	0.000	0.000	0.000
47	B	52	TYR	0	-0.044	0.000	38.276	0.000	0.000	0.000	0.000	0.000	0.000
48	B	53	GLY	0	0.102	0.044	41.982	0.000	0.000	0.000	0.000	0.000	0.000
49	B	54	PRO	0	-0.049	-0.045	43.581	0.003	0.003	0.000	0.000	0.000	0.000
50	B	55	HIS	0	-0.030	0.001	43.812	0.003	0.003	0.000	0.000	0.000	0.000
51	B	56	GLU	-1	-0.796	-0.880	47.959	-0.013	-0.013	0.000	0.000	0.000	0.000
52	B	57	ILE	0	0.014	0.003	47.745	0.001	0.001	0.000	0.000	0.000	0.000
53	B	58	ARG	1	0.905	0.940	47.400	0.014	0.014	0.000	0.000	0.000	0.000
54	B	59	GLY	0	0.005	0.008	47.636	0.001	0.001	0.000	0.000	0.000	0.000
55	B	60	SER	0	-0.045	-0.044	47.346	0.000	0.000	0.000	0.000	0.000	0.000
56	B	61	ARG	1	0.860	0.913	49.381	0.011	0.011	0.000	0.000	0.000	0.000
57	B	62	ALA	0	0.002	0.024	51.223	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	63	ARG	1	0.946	0.981	43.278	0.003	0.003	0.000	0.000	0.000	0.000
59	B	64	ALA	0	0.050	0.009	48.416	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	65	LEU	0	0.028	0.014	43.885	0.000	0.000	0.000	0.000	0.000	0.000
61	B	66	PRO	0	-0.008	-0.006	48.407	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	67	ASP	-1	-0.807	-0.898	47.310	-0.026	-0.026	0.000	0.000	0.000	0.000
63	B	68	ARG	1	0.840	0.910	41.586	0.030	0.030	0.000	0.000	0.000	0.000
64	B	69	ALA	0	0.018	0.017	43.523	0.002	0.002	0.000	0.000	0.000	0.000
65	B	70	LEU	0	-0.062	-0.044	42.851	0.000	0.000	0.000	0.000	0.000	0.000
66	B	71	VAL	0	0.010	0.008	36.779	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	72	ASN	0	-0.045	-0.015	37.711	0.005	0.005	0.000	0.000	0.000	0.000
68	B	73	CYS	0	0.008	0.017	32.662	-0.005	-0.005	0.000	0.000	0.000	0.000
69	B	74	GLN	0	-0.054	-0.029	32.935	0.005	0.005	0.000	0.000	0.000	0.000
70	B	75	TYR	-1	-0.852	-0.939	23.072	-0.021	-0.021	0.000	0.000	0.000	0.000
71	B	76	SER	-1	-0.784	-0.878	28.643	0.012	0.012	0.000	0.000	0.000	0.000
72	B	77	SER	-1	-0.755	-0.871	23.886	0.020	0.020	0.000	0.000	0.000	0.000
73	B	78	ALA	0	0.017	0.013	26.169	0.008	0.008	0.000	0.000	0.000	0.000
74	B	79	THR	0	-0.073	-0.042	25.406	0.009	0.009	0.000	0.000	0.000	0.000
75	B	80	PHE	0	-0.030	-0.038	24.073	0.013	0.013	0.000	0.000	0.000	0.000
76	B	81	SER	0	-0.067	-0.014	22.610	-0.005	-0.005	0.000	0.000	0.000	0.000
77	B	82	THR	0	0.042	0.018	19.261	-0.007	-0.007	0.000	0.000	0.000	0.000
78	B	83	GLY	0	0.030	0.015	17.298	-0.003	-0.003	0.000	0.000	0.000	0.000
79	B	84	GLU	-1	-0.875	-0.934	18.293	0.240	0.240	0.000	0.000	0.000	0.000
80	B	85	ARG	1	0.926	0.968	21.310	-0.094	-0.094	0.000	0.000	0.000	0.000
81	B	86	LYS	1	0.783	0.882	21.185	-0.180	-0.180	0.000	0.000	0.000	0.000
82	B	87	ARG	1	0.883	0.929	26.191	-0.088	-0.088	0.000	0.000	0.000	0.000
83	B	88	ARG	0	0.146	0.069	23.384	0.016	0.016	0.000	0.000	0.000	0.000
84	B	89	PRO	0	-0.005	0.018	29.334	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	90	HIS	0	-0.016	-0.023	31.273	0.004	0.004	0.000	0.000	0.000	0.000
86	B	91	GLY	0	-0.028	-0.009	27.723	0.004	0.004	0.000	0.000	0.000	0.000
87	B	92	ASP	-1	-0.835	-0.926	27.794	0.041	0.041	0.000	0.000	0.000	0.000
88	B	93	ARG	1	0.913	0.964	27.789	-0.072	-0.072	0.000	0.000	0.000	0.000
89	B	94	LYS	1	1.060	1.032	19.969	-0.111	-0.111	0.000	0.000	0.000	0.000
90	B	95	SER	0	0.079	0.051	25.925	-0.006	-0.006	0.000	0.000	0.000	0.000
91	B	96	CYS	0	-0.107	-0.054	27.852	-0.008	-0.008	0.000	0.000	0.000	0.000
92	B	97	GLU	-1	-0.920	-0.961	25.287	0.027	0.027	0.000	0.000	0.000	0.000
93	B	98	MET	0	0.056	0.036	22.159	-0.014	-0.014	0.000	0.000	0.000	0.000
94	B	99	GLY	0	0.021	0.005	26.704	-0.010	-0.010	0.000	0.000	0.000	0.000
95	B	100	LEU	0	-0.066	-0.039	30.211	-0.006	-0.006	0.000	0.000	0.000	0.000
96	B	101	GLN	0	0.013	-0.010	24.004	-0.003	-0.003	0.000	0.000	0.000	0.000
97	B	102	LEU	0	-0.019	-0.001	26.585	-0.011	-0.011	0.000	0.000	0.000	0.000
98	B	103	ARG	1	0.820	0.873	29.520	0.014	0.014	0.000	0.000	0.000	0.000
99	B	104	GLN	0	0.000	0.011	30.409	-0.008	-0.008	0.000	0.000	0.000	0.000
100	B	105	THR	0	-0.031	-0.022	28.075	-0.004	-0.004	0.000	0.000	0.000	0.000
101	B	106	PHE	0	0.022	0.012	30.143	-0.003	-0.003	0.000	0.000	0.000	0.000
102	B	107	GLU	-1	-0.816	-0.885	34.497	-0.026	-0.026	0.000	0.000	0.000	0.000
103	B	108	ALA	0	-0.026	0.010	33.929	0.001	0.001	0.000	0.000	0.000	0.000
104	B	109	ALA	0	-0.018	-0.018	34.594	-0.002	-0.002	0.000	0.000	0.000	0.000
105	B	110	ILE	0	0.018	0.006	36.564	-0.002	-0.002	0.000	0.000	0.000	0.000
106	B	111	LEU	0	-0.004	-0.006	38.712	0.003	0.003	0.000	0.000	0.000	0.000
107	B	112	THR	0	0.031	0.026	40.683	0.002	0.002	0.000	0.000	0.000	0.000
108	B	113	GLN	0	-0.075	-0.046	43.398	0.001	0.001	0.000	0.000	0.000	0.000
109	B	114	LEU	0	-0.005	0.005	45.973	0.001	0.001	0.000	0.000	0.000	0.000
110	B	115	HIS	0	0.022	0.009	43.790	0.000	0.000	0.000	0.000	0.000	0.000
111	B	116	PRO	0	0.044	0.032	47.716	0.001	0.001	0.000	0.000	0.000	0.000
112	B	117	ARG	1	0.883	0.938	49.280	0.016	0.016	0.000	0.000	0.000	0.000
113	B	118	SER	0	-0.034	0.005	46.804	0.001	0.001	0.000	0.000	0.000	0.000
114	B	119	GLN	0	-0.096	-0.080	42.219	0.002	0.002	0.000	0.000	0.000	0.000
115	B	120	ILE	0	0.007	0.027	39.396	0.000	0.000	0.000	0.000	0.000	0.000
116	B	121	ASP	-1	-0.803	-0.866	38.882	-0.021	-0.021	0.000	0.000	0.000	0.000
117	B	122	ILE	0	0.033	-0.004	33.534	-0.002	-0.002	0.000	0.000	0.000	0.000
118	B	123	TYR	0	-0.106	-0.063	34.008	0.003	0.003	0.000	0.000	0.000	0.000
119	B	124	VAL	0	0.004	-0.015	28.046	-0.007	-0.007	0.000	0.000	0.000	0.000
120	B	125	GLN	0	-0.067	-0.040	28.757	0.007	0.007	0.000	0.000	0.000	0.000
121	B	126	VAL	0	0.018	-0.002	22.218	-0.012	-0.012	0.000	0.000	0.000	0.000
122	B	127	LEU	0	-0.022	-0.018	25.532	0.012	0.012	0.000	0.000	0.000	0.000
123	B	128	GLN	0	-0.058	-0.044	19.972	-0.006	-0.006	0.000	0.000	0.000	0.000
124	B	129	ALA	0	0.015	0.013	18.836	-0.021	-0.021	0.000	0.000	0.000	0.000
125	B	130	ASP	-1	-0.846	-0.958	13.742	-0.150	-0.150	0.000	0.000	0.000	0.000
126	B	131	GLY	0	0.069	0.053	14.055	-0.049	-0.049	0.000	0.000	0.000	0.000
127	B	132	GLY	0	0.025	0.017	15.121	-0.034	-0.034	0.000	0.000	0.000	0.000
128	B	133	THR	0	-0.007	-0.011	17.022	-0.007	-0.007	0.000	0.000	0.000	0.000
129	B	134	TYR	0	0.084	0.036	20.005	-0.005	-0.005	0.000	0.000	0.000	0.000
130	B	135	ALA	0	0.020	0.011	19.896	0.000	0.000	0.000	0.000	0.000	0.000
131	B	136	ALA	0	-0.023	-0.008	21.221	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	137	CYS	0	-0.018	-0.008	22.904	0.002	0.002	0.000	0.000	0.000	0.000
133	B	138	VAL	0	0.037	0.027	25.130	0.004	0.004	0.000	0.000	0.000	0.000
134	B	139	ASN	0	0.022	0.025	23.316	0.007	0.007	0.000	0.000	0.000	0.000
135	B	140	ALA	0	-0.001	-0.002	26.879	0.003	0.003	0.000	0.000	0.000	0.000
136	B	141	ALA	0	0.040	0.009	28.731	0.004	0.004	0.000	0.000	0.000	0.000
137	B	142	THR	0	-0.027	-0.019	29.825	0.004	0.004	0.000	0.000	0.000	0.000
138	B	143	LEU	0	-0.043	-0.032	28.997	0.001	0.001	0.000	0.000	0.000	0.000
139	B	144	ALA	0	0.000	0.008	32.646	0.003	0.003	0.000	0.000	0.000	0.000
140	B	145	VAL	0	0.009	-0.009	34.715	0.005	0.005	0.000	0.000	0.000	0.000
141	B	146	LEU	0	-0.045	-0.033	33.741	0.001	0.001	0.000	0.000	0.000	0.000
142	B	147	ASP	-1	-0.873	-0.922	36.725	-0.059	-0.059	0.000	0.000	0.000	0.000
143	B	148	ALA	0	0.039	0.027	38.543	0.002	0.002	0.000	0.000	0.000	0.000
144	B	149	GLY	0	-0.059	-0.016	40.373	0.002	0.002	0.000	0.000	0.000	0.000
145	B	150	ILE	0	-0.034	-0.010	39.785	0.001	0.001	0.000	0.000	0.000	0.000
146	B	151	PRO	0	-0.031	-0.003	40.297	-0.004	-0.004	0.000	0.000	0.000	0.000
147	B	152	MET	0	-0.003	-0.018	34.113	0.002	0.002	0.000	0.000	0.000	0.000
148	B	153	ARG	1	0.850	0.906	36.951	0.055	0.055	0.000	0.000	0.000	0.000
149	B	154	ASP	-1	-0.786	-0.893	33.392	-0.110	-0.110	0.000	0.000	0.000	0.000
150	B	155	PHE	0	-0.025	-0.011	30.545	0.002	0.002	0.000	0.000	0.000	0.000
151	B	156	VAL	0	-0.017	-0.010	28.896	-0.010	-0.010	0.000	0.000	0.000	0.000
152	B	157	CYS	0	-0.040	-0.006	25.687	-0.003	-0.003	0.000	0.000	0.000	0.000
153	B	158	ALA	0	0.023	0.022	23.031	0.002	0.002	0.000	0.000	0.000	0.000
154	B	159	CYS	0	-0.058	-0.031	18.979	-0.026	-0.026	0.000	0.000	0.000	0.000
155	B	160	SER	0	0.051	0.026	15.153	0.028	0.028	0.000	0.000	0.000	0.000
156	B	161	ALA	0	-0.043	-0.016	14.026	-0.048	-0.048	0.000	0.000	0.000	0.000
157	B	162	GLY	0	0.058	0.024	10.923	0.084	0.084	0.000	0.000	0.000	0.000
158	B	163	PHE	0	-0.055	-0.020	10.390	-0.118	-0.118	0.000	0.000	0.000	0.000
159	B	164	VAL	0	0.034	0.006	3.849	-0.051	0.199	0.002	-0.033	-0.219	0.000
160	B	165	ASP	-1	-0.832	-0.900	3.059	-6.700	-4.011	0.241	-1.441	-1.489	-0.013
161	B	166	GLY	0	-0.039	-0.010	5.777	0.146	0.146	0.000	0.000	0.000	0.000
162	B	167	THR	0	-0.087	-0.044	8.214	0.073	0.073	0.000	0.000	0.000	0.000
163	B	168	ALA	0	0.026	0.005	10.207	0.005	0.005	0.000	0.000	0.000	0.000
164	B	169	LEU	0	-0.036	-0.015	6.341	-0.047	-0.047	0.000	0.000	0.000	0.000
165	B	170	ALA	0	0.033	0.013	11.083	0.122	0.122	0.000	0.000	0.000	0.000
166	B	171	ASP	-1	-0.840	-0.919	13.480	-0.426	-0.426	0.000	0.000	0.000	0.000
167	B	172	LEU	0	0.001	0.006	9.258	-0.079	-0.079	0.000	0.000	0.000	0.000
168	B	173	SER	0	-0.015	-0.017	9.539	0.115	0.115	0.000	0.000	0.000	0.000
169	B	174	HIS	0	-0.039	-0.026	10.767	0.031	0.031	0.000	0.000	0.000	0.000
170	B	175	VAL	0	-0.017	-0.009	5.462	0.152	0.152	0.000	0.000	0.000	0.000
171	B	176	GLU	-1	-0.776	-0.860	5.734	-0.429	-0.429	0.000	0.000	0.000	0.000
172	B	177	GLU	-1	-0.831	-0.904	6.701	0.011	0.011	0.000	0.000	0.000	0.000
173	B	178	ALA	0	-0.090	-0.031	7.985	0.043	0.043	0.000	0.000	0.000	0.000
174	B	179	ALA	0	0.018	0.022	4.849	0.298	0.298	0.000	0.000	0.000	0.000
175	B	180	GLY	0	-0.051	-0.033	6.295	-0.042	-0.042	0.000	0.000	0.000	0.000
176	B	181	GLY	0	0.027	0.018	8.874	-0.079	-0.079	0.000	0.000	0.000	0.000
177	B	182	PRO	0	-0.046	-0.010	7.677	-0.026	-0.026	0.000	0.000	0.000	0.000
178	B	183	GLN	0	-0.014	-0.037	10.891	-0.101	-0.101	0.000	0.000	0.000	0.000
179	B	184	LEU	0	0.007	0.009	13.226	0.044	0.044	0.000	0.000	0.000	0.000
180	B	185	ALA	0	0.004	-0.007	16.492	-0.037	-0.037	0.000	0.000	0.000	0.000
181	B	186	LEU	0	-0.006	0.004	19.195	0.019	0.019	0.000	0.000	0.000	0.000
182	B	187	ALA	0	0.006	0.003	22.743	-0.010	-0.010	0.000	0.000	0.000	0.000
183	B	188	LEU	0	-0.034	-0.017	25.658	0.007	0.007	0.000	0.000	0.000	0.000
184	B	189	LEU	0	0.035	0.022	27.731	0.000	0.000	0.000	0.000	0.000	0.000
185	B	190	PRO	0	0.020	-0.005	29.144	0.000	0.000	0.000	0.000	0.000	0.000
186	B	191	ALA	0	-0.029	-0.017	30.897	-0.002	-0.002	0.000	0.000	0.000	0.000
187	B	192	SER	0	-0.053	-0.032	33.707	0.004	0.004	0.000	0.000	0.000	0.000
188	B	193	GLY	0	-0.030	-0.016	30.035	-0.005	-0.005	0.000	0.000	0.000	0.000
189	B	194	GLN	0	-0.019	-0.004	29.785	0.000	0.000	0.000	0.000	0.000	0.000
190	B	195	ILE	0	0.024	0.008	25.769	-0.004	-0.004	0.000	0.000	0.000	0.000
191	B	196	ALA	0	-0.046	-0.018	28.725	0.008	0.008	0.000	0.000	0.000	0.000
192	B	197	LEU	0	-0.006	0.010	24.659	0.008	0.008	0.000	0.000	0.000	0.000
193	B	198	LEU	0	-0.032	-0.024	22.002	-0.016	-0.016	0.000	0.000	0.000	0.000
194	B	199	GLU	-1	-0.810	-0.884	21.902	-0.020	-0.020	0.000	0.000	0.000	0.000
195	B	200	MET	0	-0.049	-0.017	17.373	-0.023	-0.023	0.000	0.000	0.000	0.000
196	B	201	ASP	-1	-0.895	-0.930	16.746	0.009	0.009	0.000	0.000	0.000	0.000
197	B	202	ALA	0	0.004	0.007	13.722	0.028	0.028	0.000	0.000	0.000	0.000
198	B	203	ARG	1	0.903	0.941	13.105	-0.133	-0.133	0.000	0.000	0.000	0.000
199	B	204	LEU	0	-0.042	-0.024	13.573	0.012	0.012	0.000	0.000	0.000	0.000
200	B	205	HIS	0	-0.048	-0.042	15.201	0.032	0.032	0.000	0.000	0.000	0.000
201	B	206	GLU	-1	-0.884	-0.954	17.283	-0.083	-0.083	0.000	0.000	0.000	0.000
202	B	207	ASP	-1	-0.777	-0.867	18.326	-0.169	-0.169	0.000	0.000	0.000	0.000
203	B	208	HIS	0	-0.047	-0.034	14.823	-0.055	-0.055	0.000	0.000	0.000	0.000
204	B	209	LEU	0	0.034	0.029	16.909	-0.033	-0.033	0.000	0.000	0.000	0.000
205	B	210	GLU	-1	-0.889	-0.942	19.353	-0.179	-0.179	0.000	0.000	0.000	0.000
206	B	211	ARG	1	0.796	0.890	15.463	0.237	0.237	0.000	0.000	0.000	0.000
207	B	212	VAL	0	-0.001	-0.014	13.897	-0.037	-0.037	0.000	0.000	0.000	0.000
208	B	213	LEU	0	0.014	0.013	16.654	-0.002	-0.002	0.000	0.000	0.000	0.000
209	B	214	GLU	-1	-0.877	-0.943	20.247	-0.204	-0.204	0.000	0.000	0.000	0.000
210	B	215	ALA	0	-0.059	-0.013	15.836	-0.011	-0.011	0.000	0.000	0.000	0.000
211	B	216	ALA	0	0.008	-0.003	17.927	-0.009	-0.009	0.000	0.000	0.000	0.000
212	B	217	ALA	0	0.027	0.012	19.087	0.014	0.014	0.000	0.000	0.000	0.000
213	B	218	GLN	0	-0.052	-0.046	20.838	0.030	0.030	0.000	0.000	0.000	0.000
214	B	219	ALA	0	0.038	0.022	18.352	0.008	0.008	0.000	0.000	0.000	0.000
215	B	220	ALA	0	0.034	0.012	20.464	0.012	0.012	0.000	0.000	0.000	0.000
216	B	221	ARG	1	0.893	0.952	23.445	0.187	0.187	0.000	0.000	0.000	0.000
217	B	222	ASP	-1	-0.838	-0.900	21.321	-0.288	-0.288	0.000	0.000	0.000	0.000
218	B	223	VAL	0	0.014	-0.005	21.597	0.012	0.012	0.000	0.000	0.000	0.000
219	B	224	HIS	1	0.911	0.960	24.294	0.161	0.161	0.000	0.000	0.000	0.000
220	B	225	THR	0	-0.112	-0.074	26.594	0.009	0.009	0.000	0.000	0.000	0.000
221	B	226	LEU	0	-0.045	-0.018	23.243	0.009	0.009	0.000	0.000	0.000	0.000
222	B	227	LEU	0	0.069	0.013	26.211	0.012	0.012	0.000	0.000	0.000	0.000
223	B	228	ASP	-1	-0.799	-0.874	29.056	-0.112	-0.112	0.000	0.000	0.000	0.000
224	B	229	ARG	1	0.921	0.963	29.802	0.185	0.185	0.000	0.000	0.000	0.000
225	B	230	VAL	0	0.000	0.006	28.909	0.008	0.008	0.000	0.000	0.000	0.000
226	B	231	VAL	0	0.049	0.031	32.174	0.009	0.009	0.000	0.000	0.000	0.000
227	B	232	ARG	1	0.802	0.867	34.962	0.121	0.121	0.000	0.000	0.000	0.000
228	B	233	GLN	0	-0.069	-0.028	34.945	0.006	0.006	0.000	0.000	0.000	0.000
229	B	234	HIS	1	0.851	0.916	35.475	0.083	0.083	0.000	0.000	0.000	0.000
230	B	235	VAL	0	0.052	0.032	37.859	0.005	0.005	0.000	0.000	0.000	0.000
231	B	236	ARG	1	0.898	0.947	40.071	0.096	0.096	0.000	0.000	0.000	0.000
232	B	237	GLU	-1	-0.835	-0.915	39.617	-0.071	-0.071	0.000	0.000	0.000	0.000
233	B	238	ALA	0	0.045	0.026	41.953	0.004	0.004	0.000	0.000	0.000	0.000
234	B	239	SER	0	-0.061	-0.026	43.758	0.004	0.004	0.000	0.000	0.000	0.000
235	B	240	ILE	0	-0.117	-0.040	45.084	0.005	0.005	0.000	0.000	0.000	0.000

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