FMO DATABASE

FMODB ID: K9423

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	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	235
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3035568.688852
FMO2-HF: Nuclear repulsion	2939965.956461
FMO2-HF: Total energy	-95602.732391
FMO2-MP2: Total energy	-95876.320272

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.
-0.39	2.383	0.431	-1.15	-2.055	-0.001

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 : -0.017 / q_NPA : -0.023

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	0.949	0.949	3.270	0.185	2.100	0.058	-0.886	-1.086	-0.001
4	C	49	ASN	0	-0.011	0.001	5.822	0.123	0.123	0.000	0.000	0.000	0.000
5	C	50	ALA	0	0.024	0.013	2.767	-0.847	-0.224	0.374	-0.235	-0.764	0.000
6	C	51	PRO	0	0.037	0.012	4.319	0.065	0.218	0.000	-0.024	-0.129	0.000
7	C	52	TYR	0	0.023	0.017	5.684	0.078	0.078	0.000	0.000	0.000	0.000
8	C	53	TYR	0	-0.033	-0.082	6.079	0.019	0.019	0.000	0.000	0.000	0.000
9	C	54	ASN	0	-0.023	-0.017	5.469	-0.060	-0.060	0.000	0.000	0.000	0.000
10	C	55	MET	0	-0.026	0.000	6.916	0.061	0.061	0.000	0.000	0.000	0.000
11	C	56	ASN	0	0.007	-0.010	8.819	-0.039	-0.039	0.000	0.000	0.000	0.000
12	C	57	HIS	0	-0.093	-0.016	9.221	0.021	0.021	0.000	0.000	0.000	0.000
13	C	58	LYS	1	0.900	0.939	12.897	-0.026	-0.026	0.000	0.000	0.000	0.000
14	C	59	HIS	0	-0.020	-0.001	16.564	-0.001	-0.001	0.000	0.000	0.000	0.000
15	C	60	ARG	1	0.924	0.992	13.784	0.117	0.117	0.000	0.000	0.000	0.000
16	C	61	GLY	0	0.065	0.017	16.656	-0.005	-0.005	0.000	0.000	0.000	0.000
17	C	62	MET	0	-0.063	-0.020	19.284	0.001	0.001	0.000	0.000	0.000	0.000
18	C	63	ALA	0	0.036	0.025	22.513	-0.005	-0.005	0.000	0.000	0.000	0.000
19	C	64	ILE	0	-0.045	-0.022	24.494	0.005	0.005	0.000	0.000	0.000	0.000
20	C	65	ILE	0	0.020	0.002	27.831	-0.003	-0.003	0.000	0.000	0.000	0.000
21	C	66	PHE	0	0.009	0.001	29.951	0.003	0.003	0.000	0.000	0.000	0.000
22	C	67	ASN	0	0.054	0.013	33.452	-0.003	-0.003	0.000	0.000	0.000	0.000
23	C	68	HIS	0	0.027	0.015	36.176	0.001	0.001	0.000	0.000	0.000	0.000
24	C	69	GLU	-1	-0.947	-0.975	39.534	-0.025	-0.025	0.000	0.000	0.000	0.000
25	C	70	HIS	0	-0.003	0.005	42.574	0.001	0.001	0.000	0.000	0.000	0.000
26	C	71	PHE	0	-0.007	-0.011	41.593	-0.001	-0.001	0.000	0.000	0.000	0.000
27	C	72	ASP	-1	-0.916	-0.927	46.361	-0.017	-0.017	0.000	0.000	0.000	0.000
28	C	73	ILE	0	-0.051	-0.032	45.233	0.000	0.000	0.000	0.000	0.000	0.000
29	C	74	HIS	0	0.063	0.023	49.501	-0.001	-0.001	0.000	0.000	0.000	0.000
30	C	75	SER	0	-0.098	-0.059	51.714	-0.001	-0.001	0.000	0.000	0.000	0.000
31	C	76	LEU	0	0.035	0.033	44.649	-0.001	-0.001	0.000	0.000	0.000	0.000
32	C	77	LYS	1	0.921	0.948	48.485	0.021	0.021	0.000	0.000	0.000	0.000
33	C	78	SER	0	-0.018	0.003	46.709	-0.001	-0.001	0.000	0.000	0.000	0.000
34	C	79	ARG	1	0.909	0.949	37.266	0.034	0.034	0.000	0.000	0.000	0.000
35	C	80	THR	0	0.018	-0.003	43.268	0.000	0.000	0.000	0.000	0.000	0.000
36	C	81	GLY	0	0.004	0.004	42.011	-0.001	-0.001	0.000	0.000	0.000	0.000
37	C	82	THR	0	0.081	0.033	37.890	-0.003	-0.003	0.000	0.000	0.000	0.000
38	C	83	ASN	0	0.008	-0.012	37.350	-0.002	-0.002	0.000	0.000	0.000	0.000
39	C	84	VAL	0	-0.018	0.016	37.431	0.000	0.000	0.000	0.000	0.000	0.000
40	C	85	ASP	-1	-0.826	-0.887	34.306	-0.044	-0.044	0.000	0.000	0.000	0.000
41	C	86	SER	0	-0.005	0.003	33.217	-0.002	-0.002	0.000	0.000	0.000	0.000
42	C	87	ASP	-1	-0.884	-0.938	32.587	-0.033	-0.033	0.000	0.000	0.000	0.000
43	C	88	ASN	0	-0.080	-0.073	31.708	-0.002	-0.002	0.000	0.000	0.000	0.000
44	C	89	LEU	0	0.101	0.034	26.790	-0.002	-0.002	0.000	0.000	0.000	0.000
45	C	90	SER	0	0.017	-0.007	28.316	-0.002	-0.002	0.000	0.000	0.000	0.000
46	C	91	LYS	1	0.832	0.929	28.482	0.042	0.042	0.000	0.000	0.000	0.000
47	C	92	VAL	0	0.026	0.014	24.960	0.000	0.000	0.000	0.000	0.000	0.000
48	C	93	LEU	0	0.065	0.023	22.808	-0.004	-0.004	0.000	0.000	0.000	0.000
49	C	94	LYS	1	0.882	0.946	23.427	0.039	0.039	0.000	0.000	0.000	0.000
50	C	95	THR	0	-0.084	-0.013	24.013	-0.002	-0.002	0.000	0.000	0.000	0.000
51	C	96	LEU	0	0.063	0.029	19.144	-0.003	-0.003	0.000	0.000	0.000	0.000
52	C	97	GLY	0	0.000	0.000	19.364	-0.009	-0.009	0.000	0.000	0.000	0.000
53	C	98	PHE	0	-0.006	-0.003	19.117	0.003	0.003	0.000	0.000	0.000	0.000
54	C	99	LYS	1	0.919	0.948	22.067	0.036	0.036	0.000	0.000	0.000	0.000
55	C	100	VAL	0	-0.069	-0.028	24.833	0.001	0.001	0.000	0.000	0.000	0.000
56	C	101	THR	0	-0.013	-0.005	27.256	0.005	0.005	0.000	0.000	0.000	0.000
57	C	102	VAL	0	0.005	0.010	30.288	-0.002	-0.002	0.000	0.000	0.000	0.000
58	C	103	PHE	0	0.016	0.006	30.919	0.003	0.003	0.000	0.000	0.000	0.000
59	C	104	PRO	0	-0.007	-0.014	35.391	-0.002	-0.002	0.000	0.000	0.000	0.000
60	C	105	ASN	0	0.036	0.013	38.537	0.001	0.001	0.000	0.000	0.000	0.000
61	C	106	LEU	0	-0.004	0.005	36.079	0.001	0.001	0.000	0.000	0.000	0.000
62	C	107	LYS	1	0.897	0.943	39.870	0.014	0.014	0.000	0.000	0.000	0.000
63	C	108	SER	0	0.035	-0.005	39.090	-0.001	-0.001	0.000	0.000	0.000	0.000
64	C	109	GLU	-1	-0.951	-0.976	38.123	-0.016	-0.016	0.000	0.000	0.000	0.000
65	C	110	GLU	-1	-0.838	-0.932	38.072	-0.017	-0.017	0.000	0.000	0.000	0.000
66	C	111	ILE	0	0.018	0.014	33.361	0.000	0.000	0.000	0.000	0.000	0.000
67	C	112	ASN	0	0.034	0.024	33.385	-0.004	-0.004	0.000	0.000	0.000	0.000
68	C	113	LYS	1	0.939	0.970	33.350	0.013	0.013	0.000	0.000	0.000	0.000
69	C	114	PHE	0	0.008	-0.001	31.997	0.001	0.001	0.000	0.000	0.000	0.000
70	C	115	ILE	0	0.021	0.017	28.196	0.000	0.000	0.000	0.000	0.000	0.000
71	C	116	GLN	0	-0.008	0.005	28.323	-0.003	-0.003	0.000	0.000	0.000	0.000
72	C	117	GLN	0	0.021	-0.005	28.930	0.000	0.000	0.000	0.000	0.000	0.000
73	C	118	THR	0	-0.085	-0.050	24.847	0.001	0.001	0.000	0.000	0.000	0.000
74	C	119	ALA	0	-0.032	-0.038	24.568	0.001	0.001	0.000	0.000	0.000	0.000
75	C	120	GLU	-1	-0.945	-0.942	24.726	-0.010	-0.010	0.000	0.000	0.000	0.000
76	C	121	MET	0	-0.029	-0.014	23.741	0.001	0.001	0.000	0.000	0.000	0.000
77	C	122	ASP	-1	-0.844	-0.906	20.140	0.014	0.014	0.000	0.000	0.000	0.000
78	C	123	HIS	1	0.837	0.912	18.202	0.033	0.033	0.000	0.000	0.000	0.000
79	C	124	SER	0	0.034	-0.014	15.559	-0.015	-0.015	0.000	0.000	0.000	0.000
80	C	125	ASP	-1	-0.884	-0.938	14.493	0.012	0.012	0.000	0.000	0.000	0.000
81	C	126	ALA	0	-0.092	-0.052	16.051	-0.008	-0.008	0.000	0.000	0.000	0.000
82	C	127	ASP	-1	-0.705	-0.869	11.785	-0.137	-0.137	0.000	0.000	0.000	0.000
83	C	128	CYS	0	-0.090	-0.054	13.262	-0.013	-0.013	0.000	0.000	0.000	0.000
84	C	129	LEU	0	-0.015	0.000	15.933	0.013	0.013	0.000	0.000	0.000	0.000
85	C	130	LEU	0	-0.029	0.011	19.646	-0.007	-0.007	0.000	0.000	0.000	0.000
86	C	131	VAL	0	0.025	0.017	22.333	0.007	0.007	0.000	0.000	0.000	0.000
87	C	132	ALA	0	-0.018	-0.008	25.842	-0.004	-0.004	0.000	0.000	0.000	0.000
88	C	133	VAL	0	-0.010	-0.005	28.476	0.004	0.004	0.000	0.000	0.000	0.000
89	C	134	LEU	0	-0.043	-0.022	31.964	-0.002	-0.002	0.000	0.000	0.000	0.000
90	C	135	THR	0	-0.004	-0.030	34.899	0.003	0.003	0.000	0.000	0.000	0.000
91	C	136	ALA	0	0.028	0.028	38.053	-0.001	-0.001	0.000	0.000	0.000	0.000
92	C	137	GLY	0	-0.002	-0.013	39.620	0.000	0.000	0.000	0.000	0.000	0.000
93	C	138	GLU	-1	-0.860	-0.916	39.368	-0.036	-0.036	0.000	0.000	0.000	0.000
94	C	139	LEU	0	0.006	-0.023	33.473	-0.001	-0.001	0.000	0.000	0.000	0.000
95	C	140	GLY	0	-0.029	-0.018	34.538	-0.002	-0.002	0.000	0.000	0.000	0.000
96	C	141	MET	0	-0.053	-0.022	36.659	0.002	0.002	0.000	0.000	0.000	0.000
97	C	142	LEU	0	-0.012	0.011	32.954	-0.001	-0.001	0.000	0.000	0.000	0.000
98	C	143	TYR	0	0.045	0.021	37.663	0.002	0.002	0.000	0.000	0.000	0.000
99	C	144	ALA	0	-0.019	0.020	38.887	-0.001	-0.001	0.000	0.000	0.000	0.000
100	C	145	LYS	1	0.860	0.934	40.405	0.019	0.019	0.000	0.000	0.000	0.000
101	C	146	ASP	-1	-0.778	-0.878	42.925	-0.020	-0.020	0.000	0.000	0.000	0.000
102	C	147	THR	0	0.025	0.003	42.355	0.000	0.000	0.000	0.000	0.000	0.000
103	C	148	HIS	0	0.013	-0.004	40.967	-0.002	-0.002	0.000	0.000	0.000	0.000
104	C	149	TYR	0	-0.006	-0.008	33.812	0.001	0.001	0.000	0.000	0.000	0.000
105	C	150	LYS	1	0.999	0.989	35.158	0.031	0.031	0.000	0.000	0.000	0.000
106	C	151	PRO	0	0.031	0.022	31.640	0.000	0.000	0.000	0.000	0.000	0.000
107	C	152	ASP	-1	-0.761	-0.890	29.786	-0.040	-0.040	0.000	0.000	0.000	0.000
108	C	153	ASN	0	-0.072	-0.048	29.626	0.001	0.001	0.000	0.000	0.000	0.000
109	C	154	LEU	0	-0.022	0.000	28.803	0.002	0.002	0.000	0.000	0.000	0.000
110	C	155	TRP	0	0.038	0.028	24.650	-0.001	-0.001	0.000	0.000	0.000	0.000
111	C	156	TYR	0	-0.046	-0.012	25.330	-0.001	-0.001	0.000	0.000	0.000	0.000
112	C	157	TYR	0	-0.018	-0.020	26.649	0.000	0.000	0.000	0.000	0.000	0.000
113	C	158	PHE	0	0.037	0.000	21.753	0.002	0.002	0.000	0.000	0.000	0.000
114	C	159	THR	0	-0.062	-0.025	20.987	-0.004	-0.004	0.000	0.000	0.000	0.000
115	C	160	ALA	0	0.043	0.017	18.001	0.005	0.005	0.000	0.000	0.000	0.000
116	C	161	ASP	-1	-0.854	-0.928	19.725	-0.028	-0.028	0.000	0.000	0.000	0.000
117	C	162	LYS	1	0.892	0.956	22.879	0.036	0.036	0.000	0.000	0.000	0.000
118	C	163	CYS	0	-0.060	-0.018	20.867	0.003	0.003	0.000	0.000	0.000	0.000
119	C	164	PRO	0	0.022	0.015	18.759	-0.007	-0.007	0.000	0.000	0.000	0.000
120	C	165	THR	0	-0.025	-0.007	16.923	-0.005	-0.005	0.000	0.000	0.000	0.000
121	C	166	LEU	0	-0.014	-0.036	16.000	-0.004	-0.004	0.000	0.000	0.000	0.000
122	C	167	ALA	0	0.008	0.015	14.761	-0.016	-0.016	0.000	0.000	0.000	0.000
123	C	168	GLY	0	-0.049	-0.018	11.346	0.000	0.000	0.000	0.000	0.000	0.000
124	C	169	LYS	1	0.887	0.976	11.223	0.032	0.032	0.000	0.000	0.000	0.000
125	C	170	PRO	0	-0.006	0.008	12.148	0.009	0.009	0.000	0.000	0.000	0.000
126	C	171	LYS	1	0.856	0.935	15.119	0.104	0.104	0.000	0.000	0.000	0.000
127	C	172	LEU	0	-0.032	-0.016	17.254	-0.002	-0.002	0.000	0.000	0.000	0.000
128	C	173	PHE	0	0.009	-0.008	21.038	0.008	0.008	0.000	0.000	0.000	0.000
129	C	174	PHE	0	0.007	-0.004	22.061	-0.003	-0.003	0.000	0.000	0.000	0.000
130	C	175	ILE	0	0.015	0.017	27.060	0.004	0.004	0.000	0.000	0.000	0.000
131	C	176	GLN	0	0.040	0.021	30.618	-0.003	-0.003	0.000	0.000	0.000	0.000
132	C	177	ALA	0	-0.024	-0.029	33.599	0.002	0.002	0.000	0.000	0.000	0.000
133	C	178	CYM	-1	-0.880	-0.895	36.655	-0.040	-0.040	0.000	0.000	0.000	0.000
134	C	179	GLN	0	0.026	-0.013	39.339	0.002	0.002	0.000	0.000	0.000	0.000
135	C	180	GLY	0	-0.013	-0.002	40.556	-0.002	-0.002	0.000	0.000	0.000	0.000
136	C	181	ASP	-1	-0.901	-0.928	42.193	-0.031	-0.031	0.000	0.000	0.000	0.000
137	C	182	ARG	1	0.866	0.920	38.623	0.041	0.041	0.000	0.000	0.000	0.000
138	C	183	LEU	0	0.015	0.006	44.614	0.001	0.001	0.000	0.000	0.000	0.000
139	C	184	ASP	-1	-0.929	-0.955	44.536	-0.033	-0.033	0.000	0.000	0.000	0.000
140	C	185	GLY	0	-0.025	0.000	46.653	0.001	0.001	0.000	0.000	0.000	0.000
141	C	186	GLY	0	0.019	-0.010	50.123	0.000	0.000	0.000	0.000	0.000	0.000
142	C	187	ILE	0	-0.041	-0.003	53.098	0.001	0.001	0.000	0.000	0.000	0.000
143	C	201	SER	0	0.051	0.014	33.760	-0.001	-0.001	0.000	0.000	0.000	0.000
144	C	202	TYR	0	0.003	0.010	27.724	0.001	0.001	0.000	0.000	0.000	0.000
145	C	203	ARG	1	0.869	0.918	30.170	0.038	0.038	0.000	0.000	0.000	0.000
146	C	204	ILE	0	0.026	-0.001	25.477	-0.001	-0.001	0.000	0.000	0.000	0.000
147	C	205	PRO	0	-0.035	0.005	23.771	0.002	0.002	0.000	0.000	0.000	0.000
148	C	206	VAL	0	0.036	0.006	22.809	-0.007	-0.007	0.000	0.000	0.000	0.000
149	C	207	HIS	0	-0.001	-0.010	19.054	0.002	0.002	0.000	0.000	0.000	0.000
150	C	208	ALA	0	0.026	0.019	14.799	-0.001	-0.001	0.000	0.000	0.000	0.000
151	C	209	ASP	-1	-0.826	-0.872	13.012	-0.164	-0.164	0.000	0.000	0.000	0.000
152	C	210	PHE	0	0.009	0.011	15.802	0.009	0.009	0.000	0.000	0.000	0.000
153	C	211	LEU	0	-0.012	-0.011	18.997	-0.010	-0.010	0.000	0.000	0.000	0.000
154	C	212	ILE	0	-0.007	-0.004	20.693	0.007	0.007	0.000	0.000	0.000	0.000
155	C	213	ALA	0	-0.010	0.012	24.417	-0.003	-0.003	0.000	0.000	0.000	0.000
156	C	214	PHE	0	0.032	0.009	26.383	0.003	0.003	0.000	0.000	0.000	0.000
157	C	215	SER	0	-0.012	-0.012	30.034	0.000	0.000	0.000	0.000	0.000	0.000
158	C	216	THR	0	-0.072	-0.031	33.089	0.000	0.000	0.000	0.000	0.000	0.000
159	C	217	VAL	0	0.068	0.025	35.325	0.002	0.002	0.000	0.000	0.000	0.000
160	C	218	PRO	0	-0.030	-0.005	37.910	0.000	0.000	0.000	0.000	0.000	0.000
161	C	219	GLY	0	0.027	0.015	39.940	0.002	0.002	0.000	0.000	0.000	0.000
162	C	220	TYR	0	-0.066	-0.071	39.337	-0.001	-0.001	0.000	0.000	0.000	0.000
163	C	221	PHE	0	0.041	0.040	36.872	0.001	0.001	0.000	0.000	0.000	0.000
164	C	222	SER	0	0.015	-0.023	42.064	0.001	0.001	0.000	0.000	0.000	0.000
165	C	223	TRP	0	-0.062	-0.010	45.282	0.000	0.000	0.000	0.000	0.000	0.000
166	C	224	ARG	1	0.958	0.983	46.894	0.021	0.021	0.000	0.000	0.000	0.000
167	C	225	ASN	0	0.041	0.006	50.633	-0.001	-0.001	0.000	0.000	0.000	0.000
168	C	226	THR	0	-0.019	0.007	48.145	-0.001	-0.001	0.000	0.000	0.000	0.000
169	C	227	THR	0	0.026	-0.002	44.065	-0.001	-0.001	0.000	0.000	0.000	0.000
170	C	228	ARG	1	0.884	0.928	41.940	0.030	0.030	0.000	0.000	0.000	0.000
171	C	229	GLY	0	0.064	0.038	38.004	0.000	0.000	0.000	0.000	0.000	0.000
172	C	230	SER	0	0.043	-0.011	35.771	0.000	0.000	0.000	0.000	0.000	0.000
173	C	231	TRP	0	0.074	0.042	35.767	-0.003	-0.003	0.000	0.000	0.000	0.000
174	C	232	PHE	0	-0.011	-0.008	28.452	-0.003	-0.003	0.000	0.000	0.000	0.000
175	C	233	MET	0	0.018	0.008	29.399	-0.004	-0.004	0.000	0.000	0.000	0.000
176	C	234	GLN	0	-0.015	0.009	31.222	0.000	0.000	0.000	0.000	0.000	0.000
177	C	235	ALA	0	0.021	0.011	30.627	-0.003	-0.003	0.000	0.000	0.000	0.000
178	C	236	LEU	0	0.025	0.001	24.720	-0.004	-0.004	0.000	0.000	0.000	0.000
179	C	237	CYS	0	-0.085	-0.020	26.484	-0.003	-0.003	0.000	0.000	0.000	0.000
180	C	238	GLU	-1	-0.917	-0.978	27.254	-0.058	-0.058	0.000	0.000	0.000	0.000
181	C	239	GLU	-1	-0.892	-0.953	25.002	-0.088	-0.088	0.000	0.000	0.000	0.000
182	C	240	LEU	0	-0.012	-0.018	21.202	-0.006	-0.006	0.000	0.000	0.000	0.000
183	C	241	ARG	1	0.857	0.962	23.164	0.056	0.056	0.000	0.000	0.000	0.000
184	C	242	TYR	0	-0.019	-0.019	24.480	-0.002	-0.002	0.000	0.000	0.000	0.000
185	C	243	ALA	0	0.018	-0.025	22.880	-0.001	-0.001	0.000	0.000	0.000	0.000
186	C	244	GLY	0	-0.019	0.005	20.112	-0.010	-0.010	0.000	0.000	0.000	0.000
187	C	245	THR	0	-0.034	-0.011	16.352	-0.003	-0.003	0.000	0.000	0.000	0.000
188	C	246	GLU	-1	-0.866	-0.929	16.438	-0.166	-0.166	0.000	0.000	0.000	0.000
189	C	247	ARG	1	0.863	0.945	16.796	0.103	0.103	0.000	0.000	0.000	0.000
190	C	248	ASP	-1	-0.797	-0.885	14.850	-0.183	-0.183	0.000	0.000	0.000	0.000
191	C	249	ILE	0	0.011	-0.011	15.995	0.018	0.018	0.000	0.000	0.000	0.000
192	C	250	LEU	0	0.006	-0.001	17.613	0.015	0.015	0.000	0.000	0.000	0.000
193	C	251	THR	0	0.012	0.004	18.535	0.015	0.015	0.000	0.000	0.000	0.000
194	C	252	LEU	0	-0.019	-0.012	19.823	0.012	0.012	0.000	0.000	0.000	0.000
195	C	253	LEU	0	-0.023	-0.011	21.859	0.011	0.011	0.000	0.000	0.000	0.000
196	C	254	THR	0	-0.019	-0.003	23.202	0.009	0.009	0.000	0.000	0.000	0.000
197	C	255	PHE	0	-0.003	-0.009	23.388	0.006	0.006	0.000	0.000	0.000	0.000
198	C	256	VAL	0	-0.037	-0.017	26.159	0.007	0.007	0.000	0.000	0.000	0.000
199	C	257	CYS	0	-0.012	0.005	27.933	0.006	0.006	0.000	0.000	0.000	0.000
200	C	258	GLN	0	0.001	0.012	29.709	0.001	0.001	0.000	0.000	0.000	0.000
201	C	259	LYS	1	0.910	0.960	29.502	0.072	0.072	0.000	0.000	0.000	0.000
202	C	260	VAL	0	0.020	0.015	32.644	0.003	0.003	0.000	0.000	0.000	0.000
203	C	261	ALA	0	-0.079	-0.067	33.927	0.003	0.003	0.000	0.000	0.000	0.000
204	C	262	LEU	0	-0.089	-0.055	34.786	0.002	0.002	0.000	0.000	0.000	0.000
205	C	263	ASP	-1	-0.810	-0.879	37.397	-0.046	-0.046	0.000	0.000	0.000	0.000
206	C	264	PHE	0	-0.081	-0.045	39.022	0.003	0.003	0.000	0.000	0.000	0.000
207	C	265	GLU	-1	-0.972	-0.999	40.844	-0.040	-0.040	0.000	0.000	0.000	0.000
208	C	266	SER	0	0.023	0.041	43.145	0.002	0.002	0.000	0.000	0.000	0.000
209	C	267	ASN	0	-0.113	-0.074	42.591	0.001	0.001	0.000	0.000	0.000	0.000
210	C	268	ALA	0	0.004	0.006	45.303	0.000	0.000	0.000	0.000	0.000	0.000
211	C	269	PRO	0	-0.040	-0.007	46.580	0.001	0.001	0.000	0.000	0.000	0.000
212	C	270	ASP	-1	-0.786	-0.908	49.238	-0.031	-0.031	0.000	0.000	0.000	0.000
213	C	271	SER	0	-0.098	-0.054	51.369	0.001	0.001	0.000	0.000	0.000	0.000
214	C	272	ALA	0	-0.051	-0.005	51.495	0.001	0.001	0.000	0.000	0.000	0.000
215	C	273	MET	0	0.029	0.011	50.735	0.001	0.001	0.000	0.000	0.000	0.000
216	C	274	MET	0	0.000	-0.009	49.419	-0.001	-0.001	0.000	0.000	0.000	0.000
217	C	275	HIS	0	-0.043	-0.009	44.000	-0.001	-0.001	0.000	0.000	0.000	0.000
218	C	276	GLN	0	0.019	-0.017	43.976	0.000	0.000	0.000	0.000	0.000	0.000
219	C	277	GLN	0	-0.058	-0.019	37.030	-0.001	-0.001	0.000	0.000	0.000	0.000
220	C	278	LYS	1	0.985	0.990	36.589	0.053	0.053	0.000	0.000	0.000	0.000
221	C	279	GLN	0	-0.040	0.024	37.407	-0.002	-0.002	0.000	0.000	0.000	0.000
222	C	280	VAL	0	0.008	-0.007	32.412	0.000	0.000	0.000	0.000	0.000	0.000
223	C	281	PRO	0	0.017	-0.003	29.587	0.002	0.002	0.000	0.000	0.000	0.000
224	C	282	CYS	0	-0.040	-0.008	29.613	-0.002	-0.002	0.000	0.000	0.000	0.000
225	C	283	ILE	0	0.007	-0.011	23.183	0.000	0.000	0.000	0.000	0.000	0.000
226	C	284	THR	0	0.007	0.003	23.891	-0.002	-0.002	0.000	0.000	0.000	0.000
227	C	285	SER	0	0.041	-0.003	18.687	-0.002	-0.002	0.000	0.000	0.000	0.000
228	C	286	MET	0	-0.057	-0.017	18.744	0.000	0.000	0.000	0.000	0.000	0.000
229	C	287	LEU	0	-0.035	0.004	14.408	-0.007	-0.007	0.000	0.000	0.000	0.000
230	C	288	THR	0	-0.028	-0.019	11.673	-0.010	-0.010	0.000	0.000	0.000	0.000
231	C	289	ARG	1	0.811	0.926	4.243	0.308	0.390	-0.001	-0.005	-0.076	0.000
232	C	290	LEU	0	0.047	0.024	10.363	0.040	0.040	0.000	0.000	0.000	0.000
233	C	291	LEU	0	-0.020	-0.018	10.725	-0.020	-0.020	0.000	0.000	0.000	0.000
234	C	292	VAL	0	0.038	0.014	11.823	0.017	0.017	0.000	0.000	0.000	0.000
235	C	293	PHE	0	-0.002	0.011	12.581	-0.007	-0.007	0.000	0.000	0.000	0.000

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