FMO DATABASE

FMODB ID: 491LN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3035001.639755
FMO2-HF: Nuclear repulsion	2939397.130309
FMO2-HF: Total energy	-95604.509445
FMO2-MP2: Total energy	-95877.89438

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.
0.012	3.763	0.278	-1.908	-2.122	0.004

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 : 0.015 / q_NPA : 0.013

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	0.953	0.960	3.366	-0.241	2.757	0.027	-1.682	-1.344	0.004
4	C	49	ASN	0	-0.043	-0.017	5.891	0.505	0.505	0.000	0.000	0.000	0.000
5	C	50	ALA	0	0.025	0.015	2.855	-0.780	-0.165	0.251	-0.203	-0.663	0.000
6	C	51	PRO	0	0.038	0.010	4.263	0.031	0.169	0.000	-0.023	-0.115	0.000
7	C	52	TYR	0	0.021	0.017	5.814	0.021	0.021	0.000	0.000	0.000	0.000
8	C	53	TYR	0	-0.020	-0.047	6.191	0.091	0.091	0.000	0.000	0.000	0.000
9	C	54	ASN	0	-0.018	-0.017	5.633	0.132	0.132	0.000	0.000	0.000	0.000
10	C	55	MET	0	-0.043	-0.010	6.956	-0.077	-0.077	0.000	0.000	0.000	0.000
11	C	56	ASN	0	-0.002	-0.019	8.108	-0.041	-0.041	0.000	0.000	0.000	0.000
12	C	57	HIS	0	-0.062	-0.015	10.169	0.117	0.117	0.000	0.000	0.000	0.000
13	C	58	LYS	1	0.794	0.869	12.916	-0.339	-0.339	0.000	0.000	0.000	0.000
14	C	59	HIS	0	-0.010	0.001	16.516	-0.027	-0.027	0.000	0.000	0.000	0.000
15	C	60	ARG	1	0.888	0.959	13.581	-0.259	-0.259	0.000	0.000	0.000	0.000
16	C	61	GLY	0	0.068	0.014	16.721	0.000	0.000	0.000	0.000	0.000	0.000
17	C	62	MET	0	-0.072	-0.024	19.361	-0.003	-0.003	0.000	0.000	0.000	0.000
18	C	63	ALA	0	0.042	0.032	22.585	-0.003	-0.003	0.000	0.000	0.000	0.000
19	C	64	ILE	0	-0.054	-0.028	24.544	0.001	0.001	0.000	0.000	0.000	0.000
20	C	65	ILE	0	0.028	0.002	27.896	-0.004	-0.004	0.000	0.000	0.000	0.000
21	C	66	PHE	0	0.012	0.001	29.859	0.000	0.000	0.000	0.000	0.000	0.000
22	C	67	ASN	0	0.033	0.013	33.510	-0.004	-0.004	0.000	0.000	0.000	0.000
23	C	68	HIS	0	0.001	0.009	36.213	0.001	0.001	0.000	0.000	0.000	0.000
24	C	69	GLU	-1	-0.882	-0.932	39.572	0.026	0.026	0.000	0.000	0.000	0.000
25	C	70	HIS	0	0.025	0.016	42.598	-0.003	-0.003	0.000	0.000	0.000	0.000
26	C	71	PHE	0	-0.004	-0.013	41.561	0.001	0.001	0.000	0.000	0.000	0.000
27	C	72	ASP	-1	-0.898	-0.925	46.416	0.015	0.015	0.000	0.000	0.000	0.000
28	C	73	ILE	0	-0.041	-0.023	45.106	-0.001	-0.001	0.000	0.000	0.000	0.000
29	C	74	HIS	0	0.066	0.022	49.537	0.001	0.001	0.000	0.000	0.000	0.000
30	C	75	SER	0	-0.102	-0.061	51.772	-0.001	-0.001	0.000	0.000	0.000	0.000
31	C	76	LEU	0	0.029	0.030	44.693	-0.001	-0.001	0.000	0.000	0.000	0.000
32	C	77	LYS	1	0.919	0.952	48.606	-0.005	-0.005	0.000	0.000	0.000	0.000
33	C	78	SER	0	-0.013	-0.003	46.738	0.000	0.000	0.000	0.000	0.000	0.000
34	C	79	ARG	1	0.874	0.905	37.604	-0.019	-0.019	0.000	0.000	0.000	0.000
35	C	80	THR	0	0.013	0.007	43.269	0.002	0.002	0.000	0.000	0.000	0.000
36	C	81	GLY	0	0.000	-0.007	41.984	0.000	0.000	0.000	0.000	0.000	0.000
37	C	82	THR	0	0.061	0.025	38.002	0.000	0.000	0.000	0.000	0.000	0.000
38	C	83	ASN	0	-0.008	-0.032	37.341	0.003	0.003	0.000	0.000	0.000	0.000
39	C	84	VAL	0	-0.023	0.006	37.501	0.003	0.003	0.000	0.000	0.000	0.000
40	C	85	ASP	-1	-0.781	-0.866	34.319	0.033	0.033	0.000	0.000	0.000	0.000
41	C	86	SER	0	-0.012	0.004	33.226	0.004	0.004	0.000	0.000	0.000	0.000
42	C	87	ASP	-1	-0.885	-0.942	32.574	0.053	0.053	0.000	0.000	0.000	0.000
43	C	88	ASN	0	-0.055	-0.029	32.596	0.009	0.009	0.000	0.000	0.000	0.000
44	C	89	LEU	0	0.090	0.028	26.626	0.006	0.006	0.000	0.000	0.000	0.000
45	C	90	SER	0	0.021	0.000	28.286	0.010	0.010	0.000	0.000	0.000	0.000
46	C	91	LYS	1	0.822	0.903	28.461	-0.050	-0.050	0.000	0.000	0.000	0.000
47	C	92	VAL	0	0.026	0.021	24.816	0.007	0.007	0.000	0.000	0.000	0.000
48	C	93	LEU	0	0.070	0.036	22.961	0.011	0.011	0.000	0.000	0.000	0.000
49	C	94	LYS	1	0.888	0.951	23.407	-0.077	-0.077	0.000	0.000	0.000	0.000
50	C	95	THR	0	-0.095	-0.037	23.981	0.010	0.010	0.000	0.000	0.000	0.000
51	C	96	LEU	0	0.030	0.019	19.462	0.010	0.010	0.000	0.000	0.000	0.000
52	C	97	GLY	0	0.011	0.000	19.325	0.021	0.021	0.000	0.000	0.000	0.000
53	C	98	PHE	0	-0.017	-0.011	18.919	0.009	0.009	0.000	0.000	0.000	0.000
54	C	99	LYS	1	0.913	0.960	22.086	-0.109	-0.109	0.000	0.000	0.000	0.000
55	C	100	VAL	0	-0.037	-0.027	24.879	-0.006	-0.006	0.000	0.000	0.000	0.000
56	C	101	THR	0	-0.032	-0.014	27.293	0.001	0.001	0.000	0.000	0.000	0.000
57	C	102	VAL	0	0.020	0.015	30.344	-0.002	-0.002	0.000	0.000	0.000	0.000
58	C	103	PHE	0	0.015	0.006	30.871	0.000	0.000	0.000	0.000	0.000	0.000
59	C	104	PRO	0	-0.005	-0.014	35.456	-0.003	-0.003	0.000	0.000	0.000	0.000
60	C	105	ASN	0	0.031	0.020	38.590	-0.002	-0.002	0.000	0.000	0.000	0.000
61	C	106	LEU	0	0.001	0.023	36.012	-0.001	-0.001	0.000	0.000	0.000	0.000
62	C	107	LYS	1	0.882	0.914	39.956	-0.020	-0.020	0.000	0.000	0.000	0.000
63	C	108	SER	0	0.035	-0.017	39.087	0.002	0.002	0.000	0.000	0.000	0.000
64	C	109	GLU	-1	-0.944	-0.971	38.109	0.011	0.011	0.000	0.000	0.000	0.000
65	C	110	GLU	-1	-0.819	-0.899	38.030	0.024	0.024	0.000	0.000	0.000	0.000
66	C	111	ILE	0	-0.002	0.004	33.417	0.003	0.003	0.000	0.000	0.000	0.000
67	C	112	ASN	0	0.027	0.010	33.350	0.001	0.001	0.000	0.000	0.000	0.000
68	C	113	LYS	1	0.965	0.985	33.299	-0.028	-0.028	0.000	0.000	0.000	0.000
69	C	114	PHE	0	0.007	0.000	32.180	0.002	0.002	0.000	0.000	0.000	0.000
70	C	115	ILE	0	0.009	0.013	28.361	0.005	0.005	0.000	0.000	0.000	0.000
71	C	116	GLN	0	-0.030	-0.012	28.261	0.000	0.000	0.000	0.000	0.000	0.000
72	C	117	GLN	0	0.009	0.001	28.947	0.000	0.000	0.000	0.000	0.000	0.000
73	C	118	THR	0	-0.072	-0.052	24.901	0.009	0.009	0.000	0.000	0.000	0.000
74	C	119	ALA	0	-0.028	-0.031	24.534	0.008	0.008	0.000	0.000	0.000	0.000
75	C	120	GLU	-1	-0.889	-0.909	24.784	0.023	0.023	0.000	0.000	0.000	0.000
76	C	121	MET	0	-0.029	-0.016	23.912	0.005	0.005	0.000	0.000	0.000	0.000
77	C	122	ASP	-1	-0.799	-0.873	19.826	0.131	0.131	0.000	0.000	0.000	0.000
78	C	123	HIS	1	0.814	0.905	18.316	-0.079	-0.079	0.000	0.000	0.000	0.000
79	C	124	SER	0	0.045	-0.011	15.540	0.017	0.017	0.000	0.000	0.000	0.000
80	C	125	ASP	-1	-0.797	-0.883	14.402	0.336	0.336	0.000	0.000	0.000	0.000
81	C	126	ALA	0	-0.080	-0.037	15.985	0.016	0.016	0.000	0.000	0.000	0.000
82	C	127	ASP	-1	-0.675	-0.812	12.305	0.393	0.393	0.000	0.000	0.000	0.000
83	C	128	CYS	0	-0.091	-0.043	13.345	-0.023	-0.023	0.000	0.000	0.000	0.000
84	C	129	LEU	0	-0.007	0.006	16.018	0.001	0.001	0.000	0.000	0.000	0.000
85	C	130	LEU	0	-0.026	0.007	19.730	-0.008	-0.008	0.000	0.000	0.000	0.000
86	C	131	VAL	0	0.019	0.011	22.385	0.002	0.002	0.000	0.000	0.000	0.000
87	C	132	ALA	0	-0.017	-0.004	25.903	-0.004	-0.004	0.000	0.000	0.000	0.000
88	C	133	VAL	0	-0.005	-0.006	28.512	0.001	0.001	0.000	0.000	0.000	0.000
89	C	134	LEU	0	-0.026	-0.012	32.005	-0.001	-0.001	0.000	0.000	0.000	0.000
90	C	135	THR	0	-0.007	-0.037	34.920	0.000	0.000	0.000	0.000	0.000	0.000
91	C	136	ALA	0	0.030	0.027	38.083	-0.001	-0.001	0.000	0.000	0.000	0.000
92	C	137	GLY	0	0.011	-0.009	39.696	0.000	0.000	0.000	0.000	0.000	0.000
93	C	138	GLU	-1	-0.852	-0.903	39.457	-0.010	-0.010	0.000	0.000	0.000	0.000
94	C	139	LEU	0	0.016	-0.009	32.997	0.001	0.001	0.000	0.000	0.000	0.000
95	C	140	GLY	0	0.000	-0.012	34.664	-0.001	-0.001	0.000	0.000	0.000	0.000
96	C	141	MET	0	-0.046	-0.012	36.779	-0.002	-0.002	0.000	0.000	0.000	0.000
97	C	142	LEU	0	0.003	0.022	33.075	0.001	0.001	0.000	0.000	0.000	0.000
98	C	143	TYR	0	0.043	0.017	37.734	-0.001	-0.001	0.000	0.000	0.000	0.000
99	C	144	ALA	0	-0.022	0.018	38.925	0.002	0.002	0.000	0.000	0.000	0.000
100	C	145	LYS	1	0.829	0.914	40.424	-0.021	-0.021	0.000	0.000	0.000	0.000
101	C	146	ASP	-1	-0.768	-0.875	42.999	0.012	0.012	0.000	0.000	0.000	0.000
102	C	147	THR	0	0.017	0.001	42.449	-0.002	-0.002	0.000	0.000	0.000	0.000
103	C	148	HIS	0	-0.004	-0.007	41.013	0.001	0.001	0.000	0.000	0.000	0.000
104	C	149	TYR	0	0.008	-0.001	33.839	0.000	0.000	0.000	0.000	0.000	0.000
105	C	150	LYS	1	0.946	0.955	35.296	0.013	0.013	0.000	0.000	0.000	0.000
106	C	151	PRO	0	0.021	0.016	31.783	0.001	0.001	0.000	0.000	0.000	0.000
107	C	152	ASP	-1	-0.760	-0.879	29.844	-0.014	-0.014	0.000	0.000	0.000	0.000
108	C	153	ASN	0	-0.061	-0.041	29.675	0.001	0.001	0.000	0.000	0.000	0.000
109	C	154	LEU	0	-0.016	0.002	28.756	0.004	0.004	0.000	0.000	0.000	0.000
110	C	155	TRP	0	0.038	0.013	24.722	0.006	0.006	0.000	0.000	0.000	0.000
111	C	156	TYR	0	-0.050	-0.011	25.355	-0.005	-0.005	0.000	0.000	0.000	0.000
112	C	157	TYR	0	-0.015	-0.017	26.658	-0.006	-0.006	0.000	0.000	0.000	0.000
113	C	158	PHE	0	0.023	-0.004	21.764	0.007	0.007	0.000	0.000	0.000	0.000
114	C	159	THR	0	-0.068	-0.045	20.972	0.004	0.004	0.000	0.000	0.000	0.000
115	C	160	ALA	0	0.053	0.023	18.012	0.007	0.007	0.000	0.000	0.000	0.000
116	C	161	ASP	-1	-0.804	-0.869	19.704	-0.036	-0.036	0.000	0.000	0.000	0.000
117	C	162	LYS	1	0.834	0.910	22.843	0.031	0.031	0.000	0.000	0.000	0.000
118	C	163	CYS	0	-0.069	-0.032	20.924	0.017	0.017	0.000	0.000	0.000	0.000
119	C	164	PRO	0	0.020	0.015	18.773	0.006	0.006	0.000	0.000	0.000	0.000
120	C	165	THR	0	-0.035	-0.019	17.092	0.002	0.002	0.000	0.000	0.000	0.000
121	C	166	LEU	0	-0.004	-0.018	16.092	0.030	0.030	0.000	0.000	0.000	0.000
122	C	167	ALA	0	0.001	0.013	14.835	-0.009	-0.009	0.000	0.000	0.000	0.000
123	C	168	GLY	0	-0.047	-0.018	11.334	0.018	0.018	0.000	0.000	0.000	0.000
124	C	169	LYS	1	0.827	0.931	11.240	-0.214	-0.214	0.000	0.000	0.000	0.000
125	C	170	PRO	0	-0.016	0.008	12.218	-0.037	-0.037	0.000	0.000	0.000	0.000
126	C	171	LYS	1	0.851	0.928	15.160	0.013	0.013	0.000	0.000	0.000	0.000
127	C	172	LEU	0	-0.025	-0.013	17.228	-0.014	-0.014	0.000	0.000	0.000	0.000
128	C	173	PHE	0	0.002	-0.010	21.096	0.005	0.005	0.000	0.000	0.000	0.000
129	C	174	PHE	0	0.007	-0.002	21.943	-0.006	-0.006	0.000	0.000	0.000	0.000
130	C	175	ILE	0	0.013	0.013	27.075	0.003	0.003	0.000	0.000	0.000	0.000
131	C	176	GLN	0	0.010	-0.049	30.672	-0.002	-0.002	0.000	0.000	0.000	0.000
132	C	177	ALA	0	-0.003	-0.022	33.601	0.002	0.002	0.000	0.000	0.000	0.000
133	C	178	CYM	-1	-0.828	-0.776	36.731	0.011	0.011	0.000	0.000	0.000	0.000
134	C	179	GLN	0	-0.011	-0.031	39.374	-0.001	-0.001	0.000	0.000	0.000	0.000
135	C	180	GLY	0	-0.003	0.006	40.700	-0.001	-0.001	0.000	0.000	0.000	0.000
136	C	181	ASP	-1	-0.876	-0.922	42.347	-0.005	-0.005	0.000	0.000	0.000	0.000
137	C	182	ARG	1	0.866	0.924	38.910	0.010	0.010	0.000	0.000	0.000	0.000
138	C	183	LEU	0	0.013	0.002	44.805	-0.001	-0.001	0.000	0.000	0.000	0.000
139	C	184	ASP	-1	-0.926	-0.949	44.708	-0.016	-0.016	0.000	0.000	0.000	0.000
140	C	185	GLY	0	-0.025	0.001	46.840	-0.001	-0.001	0.000	0.000	0.000	0.000
141	C	186	GLY	0	0.014	-0.012	50.318	0.001	0.001	0.000	0.000	0.000	0.000
142	C	187	ILE	0	-0.039	-0.002	53.305	0.001	0.001	0.000	0.000	0.000	0.000
143	C	201	SER	0	0.052	0.020	33.974	0.000	0.000	0.000	0.000	0.000	0.000
144	C	202	TYR	0	-0.046	-0.032	27.853	0.002	0.002	0.000	0.000	0.000	0.000
145	C	203	ARG	1	0.853	0.915	30.396	0.022	0.022	0.000	0.000	0.000	0.000
146	C	204	ILE	0	0.024	0.001	25.597	0.003	0.003	0.000	0.000	0.000	0.000
147	C	205	PRO	0	-0.026	0.008	23.792	-0.006	-0.006	0.000	0.000	0.000	0.000
148	C	206	VAL	0	0.026	0.000	23.052	-0.002	-0.002	0.000	0.000	0.000	0.000
149	C	207	HIS	0	0.006	-0.007	19.102	-0.004	-0.004	0.000	0.000	0.000	0.000
150	C	208	ALA	0	0.025	0.023	14.922	0.010	0.010	0.000	0.000	0.000	0.000
151	C	209	ASP	-1	-0.814	-0.889	13.169	-0.066	-0.066	0.000	0.000	0.000	0.000
152	C	210	PHE	0	0.005	0.010	15.909	0.026	0.026	0.000	0.000	0.000	0.000
153	C	211	LEU	0	-0.028	-0.014	19.009	-0.009	-0.009	0.000	0.000	0.000	0.000
154	C	212	ILE	0	0.002	-0.006	20.818	0.009	0.009	0.000	0.000	0.000	0.000
155	C	213	ALA	0	-0.011	0.015	24.542	-0.006	-0.006	0.000	0.000	0.000	0.000
156	C	214	PHE	0	0.049	0.011	26.517	0.005	0.005	0.000	0.000	0.000	0.000
157	C	215	SER	0	-0.027	-0.031	30.166	-0.003	-0.003	0.000	0.000	0.000	0.000
158	C	216	THR	0	-0.079	-0.034	33.180	-0.004	-0.004	0.000	0.000	0.000	0.000
159	C	217	VAL	0	0.078	0.032	35.290	-0.001	-0.001	0.000	0.000	0.000	0.000
160	C	218	PRO	0	-0.035	-0.012	37.917	0.002	0.002	0.000	0.000	0.000	0.000
161	C	219	GLY	0	0.030	0.027	39.913	0.001	0.001	0.000	0.000	0.000	0.000
162	C	220	TYR	0	-0.091	-0.103	39.279	0.002	0.002	0.000	0.000	0.000	0.000
163	C	221	PHE	0	0.056	0.048	36.711	-0.001	-0.001	0.000	0.000	0.000	0.000
164	C	222	SER	0	0.015	-0.012	41.984	0.000	0.000	0.000	0.000	0.000	0.000
165	C	223	TRP	0	-0.065	-0.021	45.210	0.000	0.000	0.000	0.000	0.000	0.000
166	C	224	ARG	1	0.971	0.984	46.816	-0.021	-0.021	0.000	0.000	0.000	0.000
167	C	225	ASN	0	0.050	0.018	50.558	0.000	0.000	0.000	0.000	0.000	0.000
168	C	226	THR	0	-0.045	-0.004	48.042	0.000	0.000	0.000	0.000	0.000	0.000
169	C	227	THR	0	0.072	0.010	44.278	0.000	0.000	0.000	0.000	0.000	0.000
170	C	228	ARG	1	0.836	0.909	41.871	-0.028	-0.028	0.000	0.000	0.000	0.000
171	C	229	GLY	0	0.049	0.047	37.823	0.001	0.001	0.000	0.000	0.000	0.000
172	C	230	SER	0	0.021	-0.018	35.893	-0.002	-0.002	0.000	0.000	0.000	0.000
173	C	231	TRP	0	0.059	0.027	35.701	0.002	0.002	0.000	0.000	0.000	0.000
174	C	232	PHE	0	0.014	0.004	28.434	0.003	0.003	0.000	0.000	0.000	0.000
175	C	233	MET	0	-0.002	-0.004	29.563	0.005	0.005	0.000	0.000	0.000	0.000
176	C	234	GLN	0	-0.040	-0.016	31.159	0.005	0.005	0.000	0.000	0.000	0.000
177	C	235	ALA	0	0.027	0.018	30.647	0.004	0.004	0.000	0.000	0.000	0.000
178	C	236	LEU	0	0.026	0.001	24.821	0.003	0.003	0.000	0.000	0.000	0.000
179	C	237	CYS	0	-0.063	-0.026	26.402	0.009	0.009	0.000	0.000	0.000	0.000
180	C	238	GLU	-1	-0.850	-0.922	27.153	0.041	0.041	0.000	0.000	0.000	0.000
181	C	239	GLU	-1	-0.858	-0.922	24.810	0.043	0.043	0.000	0.000	0.000	0.000
182	C	240	LEU	0	-0.016	-0.017	21.407	0.007	0.007	0.000	0.000	0.000	0.000
183	C	241	ARG	1	0.871	0.953	23.056	-0.054	-0.054	0.000	0.000	0.000	0.000
184	C	242	TYR	0	-0.038	-0.016	24.344	0.008	0.008	0.000	0.000	0.000	0.000
185	C	243	ALA	0	0.027	-0.014	22.715	-0.007	-0.007	0.000	0.000	0.000	0.000
186	C	244	GLY	0	-0.016	0.005	19.987	0.004	0.004	0.000	0.000	0.000	0.000
187	C	245	THR	0	-0.057	-0.019	16.564	0.010	0.010	0.000	0.000	0.000	0.000
188	C	246	GLU	-1	-0.870	-0.936	16.259	0.165	0.165	0.000	0.000	0.000	0.000
189	C	247	ARG	1	0.831	0.914	16.806	-0.059	-0.059	0.000	0.000	0.000	0.000
190	C	248	ASP	-1	-0.792	-0.867	14.695	0.012	0.012	0.000	0.000	0.000	0.000
191	C	249	ILE	0	0.008	-0.015	16.065	-0.007	-0.007	0.000	0.000	0.000	0.000
192	C	250	LEU	0	-0.006	-0.003	17.661	-0.004	-0.004	0.000	0.000	0.000	0.000
193	C	251	THR	0	-0.009	-0.017	18.479	-0.007	-0.007	0.000	0.000	0.000	0.000
194	C	252	LEU	0	-0.001	0.002	19.964	0.000	0.000	0.000	0.000	0.000	0.000
195	C	253	LEU	0	-0.019	-0.009	21.651	-0.002	-0.002	0.000	0.000	0.000	0.000
196	C	254	THR	0	-0.012	-0.010	23.224	-0.005	-0.005	0.000	0.000	0.000	0.000
197	C	255	PHE	0	-0.003	-0.007	23.251	-0.001	-0.001	0.000	0.000	0.000	0.000
198	C	256	VAL	0	-0.042	-0.015	26.165	0.001	0.001	0.000	0.000	0.000	0.000
199	C	257	CYS	0	-0.031	-0.013	27.682	-0.002	-0.002	0.000	0.000	0.000	0.000
200	C	258	GLN	0	0.005	0.009	29.804	0.000	0.000	0.000	0.000	0.000	0.000
201	C	259	LYS	1	0.870	0.930	29.357	-0.033	-0.033	0.000	0.000	0.000	0.000
202	C	260	VAL	0	0.029	0.015	32.485	0.000	0.000	0.000	0.000	0.000	0.000
203	C	261	ALA	0	-0.090	-0.060	33.931	-0.001	-0.001	0.000	0.000	0.000	0.000
204	C	262	LEU	0	-0.071	-0.050	34.519	-0.002	-0.002	0.000	0.000	0.000	0.000
205	C	263	ASP	-1	-0.828	-0.894	37.212	0.014	0.014	0.000	0.000	0.000	0.000
206	C	264	PHE	0	-0.077	-0.047	39.100	0.000	0.000	0.000	0.000	0.000	0.000
207	C	265	GLU	-1	-0.976	-0.994	40.931	0.003	0.003	0.000	0.000	0.000	0.000
208	C	266	SER	0	0.021	0.026	43.223	0.001	0.001	0.000	0.000	0.000	0.000
209	C	267	ASN	0	-0.110	-0.071	42.282	0.000	0.000	0.000	0.000	0.000	0.000
210	C	268	ALA	0	-0.001	0.009	45.270	-0.001	-0.001	0.000	0.000	0.000	0.000
211	C	269	PRO	0	-0.030	-0.006	46.683	0.000	0.000	0.000	0.000	0.000	0.000
212	C	270	ASP	-1	-0.792	-0.897	49.344	-0.001	-0.001	0.000	0.000	0.000	0.000
213	C	271	SER	0	-0.088	-0.063	51.478	-0.001	-0.001	0.000	0.000	0.000	0.000
214	C	272	ALA	0	-0.065	-0.009	51.589	-0.001	-0.001	0.000	0.000	0.000	0.000
215	C	273	MET	0	0.036	0.017	50.937	-0.001	-0.001	0.000	0.000	0.000	0.000
216	C	274	MET	0	-0.001	-0.007	49.549	0.000	0.000	0.000	0.000	0.000	0.000
217	C	275	HIS	0	-0.025	-0.002	44.337	0.001	0.001	0.000	0.000	0.000	0.000
218	C	276	GLN	0	0.000	-0.028	44.194	0.000	0.000	0.000	0.000	0.000	0.000
219	C	277	GLN	0	-0.024	0.004	37.660	0.003	0.003	0.000	0.000	0.000	0.000
220	C	278	LYS	1	0.955	0.978	36.343	0.011	0.011	0.000	0.000	0.000	0.000
221	C	279	GLN	0	-0.040	0.015	37.600	-0.004	-0.004	0.000	0.000	0.000	0.000
222	C	280	VAL	0	0.004	-0.006	32.557	0.002	0.002	0.000	0.000	0.000	0.000
223	C	281	PRO	0	0.024	0.001	29.687	-0.001	-0.001	0.000	0.000	0.000	0.000
224	C	282	CYS	0	-0.036	-0.005	29.795	-0.005	-0.005	0.000	0.000	0.000	0.000
225	C	283	ILE	0	0.024	0.000	23.365	0.004	0.004	0.000	0.000	0.000	0.000
226	C	284	THR	0	-0.009	0.008	24.384	-0.009	-0.009	0.000	0.000	0.000	0.000
227	C	285	SER	0	0.048	-0.003	18.674	0.012	0.012	0.000	0.000	0.000	0.000
228	C	286	MET	0	-0.034	-0.005	19.060	-0.008	-0.008	0.000	0.000	0.000	0.000
229	C	287	LEU	0	-0.036	-0.001	14.617	-0.011	-0.011	0.000	0.000	0.000	0.000
230	C	288	THR	0	-0.042	-0.037	11.727	-0.025	-0.025	0.000	0.000	0.000	0.000
231	C	289	ARG	1	0.827	0.920	4.996	0.153	0.153	0.000	0.000	0.000	0.000
232	C	290	LEU	0	0.039	0.024	10.517	0.023	0.023	0.000	0.000	0.000	0.000
233	C	291	LEU	0	-0.011	-0.017	10.649	0.045	0.045	0.000	0.000	0.000	0.000
234	C	292	VAL	0	0.042	0.019	11.726	-0.021	-0.021	0.000	0.000	0.000	0.000
235	C	293	PHE	0	0.024	0.019	12.481	0.054	0.054	0.000	0.000	0.000	0.000

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