FMO DATABASE

FMODB ID: 521NZ

Calculation Name: 2NN3-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NN3

Chain ID: C

ChEMBL ID:

UniProt ID: P89116

Base Structure: X-ray

Registration Date: 2023-09-20

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	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3042777.388438
FMO2-HF: Nuclear repulsion	2947171.512994
FMO2-HF: Total energy	-95605.875444
FMO2-MP2: Total energy	-95879.145352

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(C:46:VAL)

Summations of interaction energy for fragment #1(C:46: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.
0.606	3.556	0.557	-1.374	-2.134	0.003

Interaction energy analysis for fragmet #1(C:46:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.017

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	C	48	ARG	1	0.966	0.962	3.432	0.530	2.746	0.016	-1.082	-1.150	0.003
4	C	49	ASN	0	-0.049	-0.025	5.862	0.345	0.345	0.000	0.000	0.000	0.000
5	C	50	ALA	0	0.039	0.026	2.520	-0.623	-0.040	0.540	-0.263	-0.861	0.000
6	C	51	PRO	0	0.036	0.009	4.083	-0.123	0.028	0.001	-0.029	-0.123	0.000
7	C	52	TYR	0	0.026	0.021	6.217	-0.026	-0.026	0.000	0.000	0.000	0.000
8	C	53	TYR	0	-0.026	-0.053	6.260	0.081	0.081	0.000	0.000	0.000	0.000
9	C	54	ASN	0	-0.010	-0.010	5.918	0.172	0.172	0.000	0.000	0.000	0.000
10	C	55	MET	0	-0.058	-0.016	7.179	-0.061	-0.061	0.000	0.000	0.000	0.000
11	C	56	ASN	0	-0.010	-0.017	7.608	-0.018	-0.018	0.000	0.000	0.000	0.000
12	C	57	HIS	0	-0.073	-0.024	10.312	0.060	0.060	0.000	0.000	0.000	0.000
13	C	58	LYS	1	0.805	0.883	12.721	-0.220	-0.220	0.000	0.000	0.000	0.000
14	C	59	HIS	0	-0.011	-0.007	16.302	-0.020	-0.020	0.000	0.000	0.000	0.000
15	C	60	ARG	1	0.854	0.938	13.847	-0.197	-0.197	0.000	0.000	0.000	0.000
16	C	61	GLY	0	0.071	0.023	16.703	-0.006	-0.006	0.000	0.000	0.000	0.000
17	C	62	MET	0	-0.067	-0.023	19.244	0.000	0.000	0.000	0.000	0.000	0.000
18	C	63	ALA	0	0.029	0.018	22.312	-0.002	-0.002	0.000	0.000	0.000	0.000
19	C	64	ILE	0	-0.050	-0.020	24.697	0.001	0.001	0.000	0.000	0.000	0.000
20	C	65	ILE	0	0.030	0.015	28.084	-0.003	-0.003	0.000	0.000	0.000	0.000
21	C	66	PHE	0	0.025	0.010	29.988	0.000	0.000	0.000	0.000	0.000	0.000
22	C	67	ASN	0	0.019	0.007	33.735	-0.002	-0.002	0.000	0.000	0.000	0.000
23	C	68	HIS	0	-0.006	-0.003	36.500	0.001	0.001	0.000	0.000	0.000	0.000
24	C	69	GLU	-1	-0.808	-0.903	40.006	0.018	0.018	0.000	0.000	0.000	0.000
25	C	70	HIS	0	-0.007	-0.002	42.934	-0.002	-0.002	0.000	0.000	0.000	0.000
26	C	71	PHE	0	-0.003	-0.011	41.945	0.000	0.000	0.000	0.000	0.000	0.000
27	C	72	ASP	-1	-0.851	-0.900	46.751	0.007	0.007	0.000	0.000	0.000	0.000
28	C	73	ILE	0	-0.019	-0.008	45.482	-0.001	-0.001	0.000	0.000	0.000	0.000
29	C	74	HIS	0	0.054	0.027	49.924	0.001	0.001	0.000	0.000	0.000	0.000
30	C	75	SER	0	-0.067	-0.038	52.440	-0.001	-0.001	0.000	0.000	0.000	0.000
31	C	76	LEU	0	0.053	0.033	45.203	0.000	0.000	0.000	0.000	0.000	0.000
32	C	77	LYS	1	0.867	0.932	48.420	-0.001	-0.001	0.000	0.000	0.000	0.000
33	C	78	SER	0	-0.006	-0.002	46.686	0.000	0.000	0.000	0.000	0.000	0.000
34	C	79	ARG	1	0.833	0.856	38.125	-0.011	-0.011	0.000	0.000	0.000	0.000
35	C	80	THR	0	0.006	-0.007	42.803	0.001	0.001	0.000	0.000	0.000	0.000
36	C	81	GLY	0	0.024	0.014	42.529	0.000	0.000	0.000	0.000	0.000	0.000
37	C	82	THR	0	0.025	0.008	38.069	0.001	0.001	0.000	0.000	0.000	0.000
38	C	83	ASN	0	0.008	-0.017	37.400	0.001	0.001	0.000	0.000	0.000	0.000
39	C	84	VAL	0	-0.027	-0.003	37.178	0.003	0.003	0.000	0.000	0.000	0.000
40	C	85	ASP	-1	-0.799	-0.874	34.158	0.026	0.026	0.000	0.000	0.000	0.000
41	C	86	SER	0	-0.034	-0.021	32.980	0.003	0.003	0.000	0.000	0.000	0.000
42	C	87	ASP	-1	-0.858	-0.922	32.358	0.039	0.039	0.000	0.000	0.000	0.000
43	C	88	ASN	0	-0.016	-0.005	32.825	0.009	0.009	0.000	0.000	0.000	0.000
44	C	89	LEU	0	0.083	0.034	26.623	0.005	0.005	0.000	0.000	0.000	0.000
45	C	90	SER	0	0.031	0.006	28.086	0.008	0.008	0.000	0.000	0.000	0.000
46	C	91	LYS	1	0.827	0.907	28.626	-0.042	-0.042	0.000	0.000	0.000	0.000
47	C	92	VAL	0	0.002	0.013	24.800	0.006	0.006	0.000	0.000	0.000	0.000
48	C	93	LEU	0	0.046	0.022	22.946	0.009	0.009	0.000	0.000	0.000	0.000
49	C	94	LYS	1	0.864	0.934	23.517	-0.060	-0.060	0.000	0.000	0.000	0.000
50	C	95	THR	0	-0.039	-0.020	24.262	0.007	0.007	0.000	0.000	0.000	0.000
51	C	96	LEU	0	0.004	0.019	19.476	0.009	0.009	0.000	0.000	0.000	0.000
52	C	97	GLY	0	0.033	0.019	19.303	0.015	0.015	0.000	0.000	0.000	0.000
53	C	98	PHE	0	0.006	-0.005	19.068	0.004	0.004	0.000	0.000	0.000	0.000
54	C	99	LYS	1	0.899	0.958	22.182	-0.074	-0.074	0.000	0.000	0.000	0.000
55	C	100	VAL	0	-0.041	-0.031	24.774	-0.007	-0.007	0.000	0.000	0.000	0.000
56	C	101	THR	0	-0.052	-0.023	27.092	0.002	0.002	0.000	0.000	0.000	0.000
57	C	102	VAL	0	0.018	0.007	30.173	-0.001	-0.001	0.000	0.000	0.000	0.000
58	C	103	PHE	0	0.013	0.001	30.734	0.000	0.000	0.000	0.000	0.000	0.000
59	C	104	PRO	0	0.021	-0.002	35.450	-0.002	-0.002	0.000	0.000	0.000	0.000
60	C	105	ASN	0	-0.009	-0.012	38.642	-0.002	-0.002	0.000	0.000	0.000	0.000
61	C	106	LEU	0	0.020	0.030	36.129	-0.001	-0.001	0.000	0.000	0.000	0.000
62	C	107	LYS	1	0.902	0.937	40.138	-0.006	-0.006	0.000	0.000	0.000	0.000
63	C	108	SER	0	0.008	-0.017	38.901	0.001	0.001	0.000	0.000	0.000	0.000
64	C	109	GLU	-1	-0.919	-0.961	37.862	-0.002	-0.002	0.000	0.000	0.000	0.000
65	C	110	GLU	-1	-0.825	-0.899	38.004	0.010	0.010	0.000	0.000	0.000	0.000
66	C	111	ILE	0	0.005	0.002	33.710	0.002	0.002	0.000	0.000	0.000	0.000
67	C	112	ASN	0	0.018	0.010	33.571	0.000	0.000	0.000	0.000	0.000	0.000
68	C	113	LYS	1	0.882	0.932	33.213	-0.012	-0.012	0.000	0.000	0.000	0.000
69	C	114	PHE	0	-0.015	-0.007	32.301	0.002	0.002	0.000	0.000	0.000	0.000
70	C	115	ILE	0	-0.022	0.000	28.528	0.003	0.003	0.000	0.000	0.000	0.000
71	C	116	GLN	0	0.002	0.008	28.404	0.000	0.000	0.000	0.000	0.000	0.000
72	C	117	GLN	0	0.015	0.011	28.901	-0.002	-0.002	0.000	0.000	0.000	0.000
73	C	118	THR	0	-0.017	-0.020	24.824	0.006	0.006	0.000	0.000	0.000	0.000
74	C	119	ALA	0	-0.008	-0.004	24.393	0.005	0.005	0.000	0.000	0.000	0.000
75	C	120	GLU	-1	-0.882	-0.923	24.445	-0.007	-0.007	0.000	0.000	0.000	0.000
76	C	121	MET	0	-0.044	-0.022	24.518	0.005	0.005	0.000	0.000	0.000	0.000
77	C	122	ASP	-1	-0.797	-0.866	19.401	0.054	0.054	0.000	0.000	0.000	0.000
78	C	123	HIS	1	0.802	0.883	18.406	-0.034	-0.034	0.000	0.000	0.000	0.000
79	C	124	SER	0	0.042	0.005	15.284	0.004	0.004	0.000	0.000	0.000	0.000
80	C	125	ASP	-1	-0.799	-0.895	14.128	0.227	0.227	0.000	0.000	0.000	0.000
81	C	126	ALA	0	-0.037	-0.013	15.980	0.019	0.019	0.000	0.000	0.000	0.000
82	C	127	ASP	-1	-0.691	-0.824	12.403	0.256	0.256	0.000	0.000	0.000	0.000
83	C	128	CYS	0	-0.099	-0.038	13.387	-0.021	-0.021	0.000	0.000	0.000	0.000
84	C	129	LEU	0	-0.004	0.006	16.113	0.003	0.003	0.000	0.000	0.000	0.000
85	C	130	LEU	0	-0.023	0.002	19.842	-0.005	-0.005	0.000	0.000	0.000	0.000
86	C	131	VAL	0	0.012	0.003	22.502	0.002	0.002	0.000	0.000	0.000	0.000
87	C	132	ALA	0	-0.010	-0.006	26.062	-0.001	-0.001	0.000	0.000	0.000	0.000
88	C	133	VAL	0	-0.008	-0.009	28.737	0.000	0.000	0.000	0.000	0.000	0.000
89	C	134	LEU	0	-0.017	0.005	32.181	-0.001	-0.001	0.000	0.000	0.000	0.000
90	C	135	THR	0	0.001	-0.021	35.288	0.001	0.001	0.000	0.000	0.000	0.000
91	C	136	ALA	0	0.035	0.019	38.307	0.000	0.000	0.000	0.000	0.000	0.000
92	C	137	GLY	0	-0.009	-0.026	39.361	0.000	0.000	0.000	0.000	0.000	0.000
93	C	138	GLU	-1	-0.810	-0.903	39.417	-0.014	-0.014	0.000	0.000	0.000	0.000
94	C	139	LEU	0	0.036	0.016	33.176	0.000	0.000	0.000	0.000	0.000	0.000
95	C	140	GLY	0	0.024	-0.001	34.848	-0.002	-0.002	0.000	0.000	0.000	0.000
96	C	141	MET	0	-0.058	-0.011	36.949	-0.002	-0.002	0.000	0.000	0.000	0.000
97	C	142	LEU	0	-0.022	0.002	33.541	0.002	0.002	0.000	0.000	0.000	0.000
98	C	143	TYR	0	0.043	0.014	38.120	-0.001	-0.001	0.000	0.000	0.000	0.000
99	C	144	ALA	0	-0.027	0.018	38.967	0.002	0.002	0.000	0.000	0.000	0.000
100	C	145	LYS	1	0.800	0.886	40.587	-0.009	-0.009	0.000	0.000	0.000	0.000
101	C	146	ASP	-1	-0.747	-0.875	43.154	0.002	0.002	0.000	0.000	0.000	0.000
102	C	147	THR	0	0.000	-0.003	42.471	-0.001	-0.001	0.000	0.000	0.000	0.000
103	C	148	HIS	0	-0.008	0.000	41.259	0.001	0.001	0.000	0.000	0.000	0.000
104	C	149	TYR	0	0.006	-0.003	34.234	0.000	0.000	0.000	0.000	0.000	0.000
105	C	150	LYS	1	0.940	0.947	35.386	0.021	0.021	0.000	0.000	0.000	0.000
106	C	151	PRO	0	0.005	0.010	32.014	0.000	0.000	0.000	0.000	0.000	0.000
107	C	152	ASP	-1	-0.766	-0.881	29.874	-0.026	-0.026	0.000	0.000	0.000	0.000
108	C	153	ASN	0	-0.043	-0.030	30.110	-0.001	-0.001	0.000	0.000	0.000	0.000
109	C	154	LEU	0	-0.004	0.004	29.077	0.001	0.001	0.000	0.000	0.000	0.000
110	C	155	TRP	0	0.040	0.010	25.038	0.004	0.004	0.000	0.000	0.000	0.000
111	C	156	TYR	0	-0.048	-0.014	25.478	-0.006	-0.006	0.000	0.000	0.000	0.000
112	C	157	TYR	0	0.014	-0.021	26.826	-0.006	-0.006	0.000	0.000	0.000	0.000
113	C	158	PHE	0	-0.012	-0.002	21.967	0.001	0.001	0.000	0.000	0.000	0.000
114	C	159	THR	0	-0.055	-0.049	21.083	0.001	0.001	0.000	0.000	0.000	0.000
115	C	160	ALA	0	0.032	0.004	17.988	0.005	0.005	0.000	0.000	0.000	0.000
116	C	161	ASP	-1	-0.818	-0.868	19.808	-0.070	-0.070	0.000	0.000	0.000	0.000
117	C	162	LYS	1	0.800	0.900	23.039	0.055	0.055	0.000	0.000	0.000	0.000
118	C	163	CYS	0	-0.033	-0.010	21.143	0.013	0.013	0.000	0.000	0.000	0.000
119	C	164	PRO	0	0.050	0.022	18.615	0.000	0.000	0.000	0.000	0.000	0.000
120	C	165	THR	0	-0.014	-0.013	16.710	-0.006	-0.006	0.000	0.000	0.000	0.000
121	C	166	LEU	0	0.004	-0.005	15.914	0.022	0.022	0.000	0.000	0.000	0.000
122	C	167	ALA	0	-0.007	-0.004	14.839	-0.008	-0.008	0.000	0.000	0.000	0.000
123	C	168	GLY	0	-0.040	-0.014	11.074	0.000	0.000	0.000	0.000	0.000	0.000
124	C	169	LYS	1	0.802	0.914	10.816	-0.083	-0.083	0.000	0.000	0.000	0.000
125	C	170	PRO	0	-0.022	0.008	12.433	-0.023	-0.023	0.000	0.000	0.000	0.000
126	C	171	LYS	1	0.843	0.932	15.361	0.060	0.060	0.000	0.000	0.000	0.000
127	C	172	LEU	0	-0.018	-0.010	17.611	-0.009	-0.009	0.000	0.000	0.000	0.000
128	C	173	PHE	0	-0.001	-0.005	21.477	0.004	0.004	0.000	0.000	0.000	0.000
129	C	174	PHE	0	0.020	0.003	22.259	-0.004	-0.004	0.000	0.000	0.000	0.000
130	C	175	ILE	0	-0.009	-0.002	27.477	0.002	0.002	0.000	0.000	0.000	0.000
131	C	176	GLN	0	0.044	-0.044	31.123	-0.001	-0.001	0.000	0.000	0.000	0.000
132	C	177	ALA	0	0.002	-0.016	34.097	0.001	0.001	0.000	0.000	0.000	0.000
133	C	178	CYM	-1	-0.857	-0.726	37.020	0.006	0.006	0.000	0.000	0.000	0.000
134	C	179	GLN	0	-0.050	-0.027	39.689	-0.001	-0.001	0.000	0.000	0.000	0.000
135	C	180	GLY	0	0.026	0.021	40.833	-0.001	-0.001	0.000	0.000	0.000	0.000
136	C	181	ASP	-1	-0.830	-0.885	42.152	-0.006	-0.006	0.000	0.000	0.000	0.000
137	C	182	ARG	1	0.812	0.881	39.074	0.010	0.010	0.000	0.000	0.000	0.000
138	C	183	LEU	0	0.007	0.008	45.357	-0.001	-0.001	0.000	0.000	0.000	0.000
139	C	184	ASP	-1	-0.932	-0.957	44.674	-0.018	-0.018	0.000	0.000	0.000	0.000
140	C	185	GLY	0	0.004	-0.002	47.206	-0.001	-0.001	0.000	0.000	0.000	0.000
141	C	186	GLY	0	0.000	-0.006	50.740	0.001	0.001	0.000	0.000	0.000	0.000
142	C	187	ILE	0	-0.034	0.002	53.853	0.000	0.000	0.000	0.000	0.000	0.000
143	C	201	SER	0	0.018	-0.002	34.156	0.001	0.001	0.000	0.000	0.000	0.000
144	C	202	TYR	0	-0.026	-0.017	28.199	0.000	0.000	0.000	0.000	0.000	0.000
145	C	203	ARG	1	0.845	0.913	30.528	0.034	0.034	0.000	0.000	0.000	0.000
146	C	204	ILE	0	0.048	0.011	25.914	0.001	0.001	0.000	0.000	0.000	0.000
147	C	205	PRO	0	-0.023	0.009	23.703	-0.005	-0.005	0.000	0.000	0.000	0.000
148	C	206	VAL	0	0.028	0.009	23.391	-0.003	-0.003	0.000	0.000	0.000	0.000
149	C	207	HIS	0	-0.005	-0.014	19.310	-0.010	-0.010	0.000	0.000	0.000	0.000
150	C	208	ALA	0	0.036	0.025	15.199	0.009	0.009	0.000	0.000	0.000	0.000
151	C	209	ASP	-1	-0.785	-0.867	13.161	-0.106	-0.106	0.000	0.000	0.000	0.000
152	C	210	PHE	0	0.002	0.005	15.875	0.020	0.020	0.000	0.000	0.000	0.000
153	C	211	LEU	0	-0.014	-0.011	19.315	-0.006	-0.006	0.000	0.000	0.000	0.000
154	C	212	ILE	0	-0.012	-0.005	21.094	0.007	0.007	0.000	0.000	0.000	0.000
155	C	213	ALA	0	-0.008	0.001	24.912	-0.003	-0.003	0.000	0.000	0.000	0.000
156	C	214	PHE	0	0.037	0.009	26.945	0.004	0.004	0.000	0.000	0.000	0.000
157	C	215	SER	0	0.000	-0.011	30.652	-0.003	-0.003	0.000	0.000	0.000	0.000
158	C	216	THR	0	-0.055	-0.030	33.247	-0.003	-0.003	0.000	0.000	0.000	0.000
159	C	217	VAL	0	0.076	0.027	35.381	0.000	0.000	0.000	0.000	0.000	0.000
160	C	218	PRO	0	-0.035	-0.004	38.058	0.002	0.002	0.000	0.000	0.000	0.000
161	C	219	GLY	0	0.018	0.018	39.563	0.000	0.000	0.000	0.000	0.000	0.000
162	C	220	TYR	0	-0.059	-0.104	39.266	0.002	0.002	0.000	0.000	0.000	0.000
163	C	221	PHE	0	0.066	0.048	37.053	0.000	0.000	0.000	0.000	0.000	0.000
164	C	222	SER	0	0.025	-0.014	42.414	0.000	0.000	0.000	0.000	0.000	0.000
165	C	223	TRP	0	-0.072	-0.017	45.761	0.000	0.000	0.000	0.000	0.000	0.000
166	C	224	ARG	1	0.951	0.968	47.287	-0.017	-0.017	0.000	0.000	0.000	0.000
167	C	225	ASN	0	0.050	0.020	50.813	0.000	0.000	0.000	0.000	0.000	0.000
168	C	226	THR	0	-0.042	-0.010	47.778	0.000	0.000	0.000	0.000	0.000	0.000
169	C	227	THR	0	0.059	0.014	43.997	0.001	0.001	0.000	0.000	0.000	0.000
170	C	228	ARG	1	0.865	0.913	41.905	-0.023	-0.023	0.000	0.000	0.000	0.000
171	C	229	GLY	0	0.014	0.037	37.859	0.001	0.001	0.000	0.000	0.000	0.000
172	C	230	SER	0	0.004	-0.036	36.044	-0.002	-0.002	0.000	0.000	0.000	0.000
173	C	231	TRP	0	0.006	0.007	35.587	0.002	0.002	0.000	0.000	0.000	0.000
174	C	232	PHE	0	0.036	0.015	28.366	0.002	0.002	0.000	0.000	0.000	0.000
175	C	233	MET	0	0.013	0.013	30.048	0.004	0.004	0.000	0.000	0.000	0.000
176	C	234	GLN	0	-0.032	-0.017	31.152	0.004	0.004	0.000	0.000	0.000	0.000
177	C	235	ALA	0	0.064	0.039	30.889	0.004	0.004	0.000	0.000	0.000	0.000
178	C	236	LEU	0	0.009	-0.005	24.936	0.004	0.004	0.000	0.000	0.000	0.000
179	C	237	CYS	0	-0.087	-0.054	26.708	0.007	0.007	0.000	0.000	0.000	0.000
180	C	238	GLU	-1	-0.858	-0.911	28.204	0.039	0.039	0.000	0.000	0.000	0.000
181	C	239	GLU	-1	-0.827	-0.899	24.666	0.048	0.048	0.000	0.000	0.000	0.000
182	C	240	LEU	0	-0.022	-0.031	21.809	0.008	0.008	0.000	0.000	0.000	0.000
183	C	241	ARG	1	0.861	0.929	23.091	-0.049	-0.049	0.000	0.000	0.000	0.000
184	C	242	TYR	0	-0.020	-0.019	25.045	0.006	0.006	0.000	0.000	0.000	0.000
185	C	243	ALA	0	0.037	0.019	22.476	-0.001	-0.001	0.000	0.000	0.000	0.000
186	C	244	GLY	0	-0.001	0.014	20.061	0.004	0.004	0.000	0.000	0.000	0.000
187	C	245	THR	0	-0.103	-0.052	16.436	0.014	0.014	0.000	0.000	0.000	0.000
188	C	246	GLU	-1	-0.853	-0.928	16.093	0.164	0.164	0.000	0.000	0.000	0.000
189	C	247	ARG	1	0.835	0.914	17.303	-0.062	-0.062	0.000	0.000	0.000	0.000
190	C	248	ASP	-1	-0.789	-0.863	14.864	0.029	0.029	0.000	0.000	0.000	0.000
191	C	249	ILE	0	0.019	-0.011	16.498	-0.009	-0.009	0.000	0.000	0.000	0.000
192	C	250	LEU	0	-0.003	0.004	17.641	-0.006	-0.006	0.000	0.000	0.000	0.000
193	C	251	THR	0	-0.007	-0.020	18.408	-0.007	-0.007	0.000	0.000	0.000	0.000
194	C	252	LEU	0	-0.039	-0.016	19.817	-0.001	-0.001	0.000	0.000	0.000	0.000
195	C	253	LEU	0	-0.001	-0.010	22.131	-0.003	-0.003	0.000	0.000	0.000	0.000
196	C	254	THR	0	0.001	0.006	23.362	-0.006	-0.006	0.000	0.000	0.000	0.000
197	C	255	PHE	0	0.003	-0.002	23.215	-0.001	-0.001	0.000	0.000	0.000	0.000
198	C	256	VAL	0	-0.074	-0.029	26.240	0.000	0.000	0.000	0.000	0.000	0.000
199	C	257	CYS	0	-0.036	-0.025	27.891	-0.002	-0.002	0.000	0.000	0.000	0.000
200	C	258	GLN	0	-0.016	-0.013	29.526	-0.001	-0.001	0.000	0.000	0.000	0.000
201	C	259	LYS	1	0.828	0.912	29.078	-0.033	-0.033	0.000	0.000	0.000	0.000
202	C	260	VAL	0	0.075	0.042	32.931	-0.001	-0.001	0.000	0.000	0.000	0.000
203	C	261	ALA	0	-0.092	-0.048	34.148	-0.001	-0.001	0.000	0.000	0.000	0.000
204	C	262	LEU	0	-0.058	-0.043	34.671	-0.002	-0.002	0.000	0.000	0.000	0.000
205	C	263	ASP	-1	-0.817	-0.902	36.954	0.015	0.015	0.000	0.000	0.000	0.000
206	C	264	PHE	0	-0.084	-0.049	38.974	-0.001	-0.001	0.000	0.000	0.000	0.000
207	C	265	GLU	-1	-0.927	-0.960	40.828	0.006	0.006	0.000	0.000	0.000	0.000
208	C	266	SER	0	0.008	0.013	43.685	0.000	0.000	0.000	0.000	0.000	0.000
209	C	267	ASN	0	-0.106	-0.072	42.677	0.000	0.000	0.000	0.000	0.000	0.000
210	C	268	ALA	0	0.008	0.012	45.773	0.000	0.000	0.000	0.000	0.000	0.000
211	C	269	PRO	0	-0.062	-0.016	46.833	0.000	0.000	0.000	0.000	0.000	0.000
212	C	270	ASP	-1	-0.773	-0.893	48.682	0.000	0.000	0.000	0.000	0.000	0.000
213	C	271	SER	0	-0.075	-0.053	51.185	-0.001	-0.001	0.000	0.000	0.000	0.000
214	C	272	ALA	0	-0.044	-0.017	51.362	-0.001	-0.001	0.000	0.000	0.000	0.000
215	C	273	MET	0	-0.002	0.005	51.144	-0.001	-0.001	0.000	0.000	0.000	0.000
216	C	274	MET	0	-0.028	-0.020	49.901	0.000	0.000	0.000	0.000	0.000	0.000
217	C	275	HIS	0	-0.010	-0.005	44.426	0.000	0.000	0.000	0.000	0.000	0.000
218	C	276	GLN	0	-0.006	-0.013	44.175	0.000	0.000	0.000	0.000	0.000	0.000
219	C	277	GLN	0	-0.010	0.010	37.942	0.003	0.003	0.000	0.000	0.000	0.000
220	C	278	LYS	1	0.953	0.989	36.472	0.006	0.006	0.000	0.000	0.000	0.000
221	C	279	GLN	0	-0.063	-0.029	37.758	-0.003	-0.003	0.000	0.000	0.000	0.000
222	C	280	VAL	0	-0.007	-0.005	32.942	0.002	0.002	0.000	0.000	0.000	0.000
223	C	281	PRO	0	0.001	-0.010	30.110	-0.002	-0.002	0.000	0.000	0.000	0.000
224	C	282	CYS	0	-0.012	0.015	30.546	-0.003	-0.003	0.000	0.000	0.000	0.000
225	C	283	ILE	0	0.025	0.007	23.995	0.003	0.003	0.000	0.000	0.000	0.000
226	C	284	THR	0	-0.037	-0.020	24.764	-0.007	-0.007	0.000	0.000	0.000	0.000
227	C	285	SER	0	0.025	0.008	18.808	0.006	0.006	0.000	0.000	0.000	0.000
228	C	286	MET	0	0.013	0.011	19.143	-0.005	-0.005	0.000	0.000	0.000	0.000
229	C	287	LEU	0	-0.053	-0.016	14.851	-0.013	-0.013	0.000	0.000	0.000	0.000
230	C	288	THR	0	-0.059	-0.049	11.628	-0.016	-0.016	0.000	0.000	0.000	0.000
231	C	289	ARG	1	0.786	0.900	6.545	0.220	0.220	0.000	0.000	0.000	0.000
232	C	290	LEU	0	0.028	0.023	10.896	0.012	0.012	0.000	0.000	0.000	0.000
233	C	291	LEU	0	0.002	-0.019	11.057	0.032	0.032	0.000	0.000	0.000	0.000
234	C	292	VAL	0	0.021	0.016	12.284	-0.019	-0.019	0.000	0.000	0.000	0.000
235	C	293	PHE	0	0.042	0.024	12.838	0.037	0.037	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:46:VAL)