FMO DATABASE

FMODB ID: N3MKQ

Calculation Name: 2CWC-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CWC

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SMG9

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	288
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4034467.475102
FMO2-HF: Nuclear repulsion	3925990.99326
FMO2-HF: Total energy	-108476.481842
FMO2-MP2: Total energy	-108795.233878

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(A:4:ACE )

Summations of interaction energy for fragment #1(A:4:ACE )

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.
-0.1	1.331	-0.004	-0.62	-0.808	-0.001

Interaction energy analysis for fragmet #1(A:4:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.003

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	A	6	GLU	-1	-0.859	-0.924	3.844	0.111	1.364	-0.005	-0.571	-0.677	-0.001
4	A	7	ARG	1	1.042	1.023	3.984	-1.519	-1.341	0.001	-0.049	-0.131	0.000
5	A	8	GLN	0	0.055	0.025	4.941	0.818	0.818	0.000	0.000	0.000	0.000
6	A	9	ASP	-1	-0.816	-0.912	7.172	-0.405	-0.405	0.000	0.000	0.000	0.000
7	A	10	ARG	1	0.898	0.972	9.266	0.241	0.241	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.833	0.897	9.149	0.216	0.216	0.000	0.000	0.000	0.000
9	A	12	LEU	0	-0.013	-0.002	10.205	0.046	0.046	0.000	0.000	0.000	0.000
10	A	13	GLY	0	0.043	0.025	13.012	0.055	0.055	0.000	0.000	0.000	0.000
11	A	14	ALA	0	-0.029	0.001	14.955	0.042	0.042	0.000	0.000	0.000	0.000
12	A	15	PHE	0	0.000	-0.008	16.242	0.026	0.026	0.000	0.000	0.000	0.000
13	A	16	LEU	0	0.020	-0.005	16.169	0.020	0.020	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.019	0.015	18.563	0.020	0.020	0.000	0.000	0.000	0.000
15	A	18	LEU	0	-0.059	-0.010	20.401	0.019	0.019	0.000	0.000	0.000	0.000
16	A	19	ALA	0	0.059	0.029	22.362	0.013	0.013	0.000	0.000	0.000	0.000
17	A	20	VAL	0	-0.052	-0.029	21.466	0.010	0.010	0.000	0.000	0.000	0.000
18	A	21	GLY	0	0.024	-0.025	24.421	0.011	0.011	0.000	0.000	0.000	0.000
19	A	22	ASP	-1	-0.722	-0.834	26.388	-0.080	-0.080	0.000	0.000	0.000	0.000
20	A	23	ALA	0	-0.017	-0.013	27.692	0.007	0.007	0.000	0.000	0.000	0.000
21	A	24	LEU	0	-0.056	-0.045	26.912	0.007	0.007	0.000	0.000	0.000	0.000
22	A	25	GLY	0	0.010	-0.005	30.219	0.007	0.007	0.000	0.000	0.000	0.000
23	A	26	ALA	0	0.053	0.028	32.109	0.006	0.006	0.000	0.000	0.000	0.000
24	A	27	GLN	0	-0.053	-0.034	32.239	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	28	VAL	0	-0.054	-0.037	35.313	0.004	0.004	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.889	-0.934	36.508	-0.052	-0.052	0.000	0.000	0.000	0.000
27	A	30	GLY	0	-0.054	-0.032	37.999	0.002	0.002	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.074	-0.027	40.333	0.003	0.003	0.000	0.000	0.000	0.000
29	A	32	PRO	0	0.018	0.007	41.185	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	33	LYS	1	1.016	1.028	38.580	0.035	0.035	0.000	0.000	0.000	0.000
31	A	34	GLY	0	-0.031	-0.012	41.219	0.002	0.002	0.000	0.000	0.000	0.000
32	A	35	THR	0	-0.079	-0.046	43.100	0.001	0.001	0.000	0.000	0.000	0.000
33	A	36	PHE	0	-0.043	-0.018	37.580	0.000	0.000	0.000	0.000	0.000	0.000
34	A	37	PRO	0	-0.035	-0.024	40.653	0.000	0.000	0.000	0.000	0.000	0.000
35	A	38	GLU	-1	-0.820	-0.898	34.451	-0.061	-0.061	0.000	0.000	0.000	0.000
36	A	39	VAL	0	-0.012	0.000	32.778	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	40	ARG	1	0.840	0.897	31.530	0.065	0.065	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.795	-0.882	29.544	-0.109	-0.109	0.000	0.000	0.000	0.000
39	A	42	MET	0	0.035	0.045	25.950	0.006	0.006	0.000	0.000	0.000	0.000
40	A	43	LYS	1	0.865	0.924	30.609	0.079	0.079	0.000	0.000	0.000	0.000
41	A	44	GLY	0	0.038	0.038	33.389	0.002	0.002	0.000	0.000	0.000	0.000
42	A	45	GLY	0	-0.067	-0.034	34.727	0.003	0.003	0.000	0.000	0.000	0.000
43	A	46	GLY	0	0.093	0.049	37.748	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	47	PRO	0	-0.046	-0.026	39.047	0.001	0.001	0.000	0.000	0.000	0.000
45	A	48	HIS	0	0.037	0.019	38.062	0.002	0.002	0.000	0.000	0.000	0.000
46	A	49	ARG	1	0.849	0.927	39.512	0.050	0.050	0.000	0.000	0.000	0.000
47	A	50	LEU	0	0.061	0.047	33.456	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	51	PRO	0	0.006	0.010	33.480	0.001	0.001	0.000	0.000	0.000	0.000
49	A	52	PRO	0	-0.028	-0.033	31.811	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	53	GLY	0	0.034	0.017	28.279	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	54	PHE	0	-0.033	-0.023	28.066	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	55	TRP	0	-0.044	-0.025	25.846	0.005	0.005	0.000	0.000	0.000	0.000
53	A	56	THR	0	0.026	0.014	30.154	0.004	0.004	0.000	0.000	0.000	0.000
54	A	57	ASP	-1	-0.890	-0.960	30.933	-0.070	-0.070	0.000	0.000	0.000	0.000
55	A	58	ASP	-1	-0.872	-0.937	30.468	-0.065	-0.065	0.000	0.000	0.000	0.000
56	A	59	THR	0	-0.031	-0.053	25.266	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	60	SER	0	0.003	0.001	26.772	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	61	GLN	0	-0.027	-0.009	28.455	0.000	0.000	0.000	0.000	0.000	0.000
59	A	62	ALA	0	0.000	0.005	24.029	0.001	0.001	0.000	0.000	0.000	0.000
60	A	63	LEU	0	-0.002	-0.004	23.058	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	64	CYS	0	-0.001	0.003	24.888	0.001	0.001	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.045	-0.017	24.275	0.004	0.004	0.000	0.000	0.000	0.000
63	A	66	ALA	0	0.009	-0.007	20.860	0.003	0.003	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.929	-0.968	22.203	-0.104	-0.104	0.000	0.000	0.000	0.000
65	A	68	SER	0	-0.108	-0.072	24.182	0.008	0.008	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.050	-0.026	21.437	0.007	0.007	0.000	0.000	0.000	0.000
67	A	70	LEU	0	-0.017	-0.017	17.667	0.007	0.007	0.000	0.000	0.000	0.000
68	A	71	GLN	0	-0.041	0.000	21.539	0.002	0.002	0.000	0.000	0.000	0.000
69	A	72	ARG	1	0.808	0.899	24.911	0.049	0.049	0.000	0.000	0.000	0.000
70	A	73	GLY	0	0.036	0.038	23.573	0.007	0.007	0.000	0.000	0.000	0.000
71	A	74	PHE	0	-0.031	-0.030	24.645	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.824	-0.924	26.577	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	76	PRO	0	-0.016	-0.024	29.922	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	77	LYS	1	0.972	0.997	31.962	0.020	0.020	0.000	0.000	0.000	0.000
75	A	78	ASP	-1	-0.719	-0.813	29.663	-0.055	-0.055	0.000	0.000	0.000	0.000
76	A	79	GLN	0	-0.036	-0.024	27.697	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	80	MET	0	0.009	0.020	30.999	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	81	ASP	-1	-0.846	-0.881	34.319	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.783	0.875	28.448	0.067	0.067	0.000	0.000	0.000	0.000
80	A	83	TYR	0	0.009	0.008	29.431	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	84	LEU	0	-0.016	-0.005	34.057	0.000	0.000	0.000	0.000	0.000	0.000
82	A	85	ARG	1	0.913	0.956	32.409	0.057	0.057	0.000	0.000	0.000	0.000
83	A	86	TRP	0	0.067	0.028	32.340	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	87	TYR	0	-0.056	-0.034	35.616	0.001	0.001	0.000	0.000	0.000	0.000
85	A	88	ARG	1	0.812	0.890	38.274	0.036	0.036	0.000	0.000	0.000	0.000
86	A	89	GLU	-1	-0.969	-0.963	36.347	-0.057	-0.057	0.000	0.000	0.000	0.000
87	A	90	GLY	0	0.019	0.029	39.547	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	91	TYR	0	-0.055	-0.041	40.227	0.004	0.004	0.000	0.000	0.000	0.000
89	A	92	NME	0	-0.012	0.001	42.405	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	103	ACE	0	0.023	0.002	42.854	0.000	0.000	0.000	0.000	0.000	0.000
91	A	104	ALA	0	-0.027	-0.023	40.389	0.002	0.002	0.000	0.000	0.000	0.000
92	A	105	THR	0	0.124	0.050	35.880	0.002	0.002	0.000	0.000	0.000	0.000
93	A	106	ARG	1	1.027	1.025	38.999	0.033	0.033	0.000	0.000	0.000	0.000
94	A	107	ARG	1	0.919	0.973	41.351	0.027	0.027	0.000	0.000	0.000	0.000
95	A	108	ALA	0	0.028	0.024	38.962	0.001	0.001	0.000	0.000	0.000	0.000
96	A	109	LEU	0	0.017	-0.003	36.332	0.001	0.001	0.000	0.000	0.000	0.000
97	A	110	GLU	-1	-0.812	-0.918	40.240	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	111	ARG	1	0.791	0.899	42.667	0.025	0.025	0.000	0.000	0.000	0.000
99	A	112	TYR	0	-0.066	-0.063	37.877	0.002	0.002	0.000	0.000	0.000	0.000
100	A	113	ALA	0	-0.017	-0.010	41.723	0.001	0.001	0.000	0.000	0.000	0.000
101	A	114	ALA	0	-0.037	-0.010	43.413	0.001	0.001	0.000	0.000	0.000	0.000
102	A	115	THR	0	-0.060	-0.039	44.432	0.002	0.002	0.000	0.000	0.000	0.000
103	A	116	GLY	0	0.002	0.016	42.104	0.001	0.001	0.000	0.000	0.000	0.000
104	A	117	ASP	-1	-0.912	-0.968	40.430	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	118	PRO	0	-0.040	-0.023	35.570	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	119	TYR	0	-0.033	-0.016	33.200	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	120	ALA	0	0.056	0.045	37.689	0.002	0.002	0.000	0.000	0.000	0.000
108	A	121	GLY	0	0.030	0.038	38.640	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	122	ASP	-1	-0.842	-0.943	39.533	-0.022	-0.022	0.000	0.000	0.000	0.000
110	A	123	GLU	-1	-0.917	-0.975	41.529	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	124	ALA	0	-0.036	-0.002	43.332	0.000	0.000	0.000	0.000	0.000	0.000
112	A	125	GLY	0	-0.026	-0.011	40.097	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	126	ALA	0	0.007	-0.018	38.633	0.000	0.000	0.000	0.000	0.000	0.000
114	A	127	GLY	0	-0.018	-0.014	37.625	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	128	ASN	0	-0.006	-0.008	32.718	0.000	0.000	0.000	0.000	0.000	0.000
116	A	129	GLY	0	0.057	0.033	31.933	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	130	PRO	0	-0.024	-0.026	30.709	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	131	LEU	0	-0.013	-0.013	28.072	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	132	MET	0	0.028	0.047	26.706	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	133	ARG	1	0.862	0.932	25.163	0.045	0.045	0.000	0.000	0.000	0.000
121	A	134	LEU	0	-0.001	0.007	23.026	0.003	0.003	0.000	0.000	0.000	0.000
122	A	135	ALA	0	0.027	0.004	19.089	0.001	0.001	0.000	0.000	0.000	0.000
123	A	136	PRO	0	-0.014	-0.002	18.880	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	137	LEU	0	0.027	0.026	19.423	0.001	0.001	0.000	0.000	0.000	0.000
125	A	138	VAL	0	-0.024	-0.016	17.365	0.010	0.010	0.000	0.000	0.000	0.000
126	A	139	LEU	0	-0.050	-0.029	14.117	0.005	0.005	0.000	0.000	0.000	0.000
127	A	140	ALA	0	0.012	0.015	14.968	0.004	0.004	0.000	0.000	0.000	0.000
128	A	141	TYR	0	-0.020	-0.028	17.339	0.020	0.020	0.000	0.000	0.000	0.000
129	A	142	GLU	-1	-0.795	-0.852	13.126	0.029	0.029	0.000	0.000	0.000	0.000
130	A	143	ASN	0	-0.034	-0.043	13.613	0.021	0.021	0.000	0.000	0.000	0.000
131	A	144	HIS	0	-0.001	0.024	17.780	0.011	0.011	0.000	0.000	0.000	0.000
132	A	145	PRO	0	0.010	0.001	21.247	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	146	ASP	-1	-0.882	-0.942	23.994	0.013	0.013	0.000	0.000	0.000	0.000
134	A	147	LEU	0	-0.013	-0.004	20.281	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	148	LEU	0	0.034	0.004	24.002	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	149	SER	0	0.027	0.023	26.740	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	150	LEU	0	-0.031	-0.021	23.960	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	151	ALA	0	0.041	0.007	25.583	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	152	ARG	1	0.875	0.930	27.218	0.009	0.009	0.000	0.000	0.000	0.000
140	A	153	ARG	1	0.868	0.919	30.125	0.013	0.013	0.000	0.000	0.000	0.000
141	A	154	ALA	0	0.073	0.029	27.828	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	155	ALA	0	0.009	0.022	29.885	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	156	ARG	1	0.950	0.969	31.853	0.017	0.017	0.000	0.000	0.000	0.000
144	A	157	THR	0	-0.083	-0.036	32.305	0.001	0.001	0.000	0.000	0.000	0.000
145	A	158	THR	0	-0.013	-0.030	34.389	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	159	HIS	0	-0.033	0.009	35.335	0.001	0.001	0.000	0.000	0.000	0.000
147	A	160	GLY	0	0.043	0.014	36.558	0.001	0.001	0.000	0.000	0.000	0.000
148	A	161	ALA	0	-0.013	0.027	39.049	0.002	0.002	0.000	0.000	0.000	0.000
149	A	162	ARG	1	0.857	0.922	37.806	0.006	0.006	0.000	0.000	0.000	0.000
150	A	163	GLU	-1	-0.796	-0.886	36.787	-0.019	-0.019	0.000	0.000	0.000	0.000
151	A	164	ALA	0	0.033	0.018	34.855	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	165	LEU	0	-0.068	-0.026	33.078	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	166	GLU	-1	-0.737	-0.859	32.004	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	167	ALA	0	0.008	0.009	31.297	0.000	0.000	0.000	0.000	0.000	0.000
155	A	168	THR	0	-0.018	-0.023	27.810	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	169	GLU	-1	-0.856	-0.910	27.188	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	170	VAL	0	0.016	0.010	26.682	0.001	0.001	0.000	0.000	0.000	0.000
158	A	171	LEU	0	0.022	0.013	24.036	0.001	0.001	0.000	0.000	0.000	0.000
159	A	172	ALA	0	0.014	0.000	22.936	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	173	TRP	0	-0.034	-0.009	21.703	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	174	LEU	0	0.014	0.003	21.470	0.003	0.003	0.000	0.000	0.000	0.000
162	A	175	LEU	0	-0.009	0.000	18.885	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	176	ARG	1	0.863	0.944	17.333	-0.030	-0.030	0.000	0.000	0.000	0.000
164	A	177	GLU	-1	-0.853	-0.942	16.550	0.047	0.047	0.000	0.000	0.000	0.000
165	A	178	ALA	0	0.004	0.008	16.828	0.010	0.010	0.000	0.000	0.000	0.000
166	A	179	LEU	0	-0.048	-0.027	12.769	-0.014	-0.014	0.000	0.000	0.000	0.000
167	A	180	ARG	1	0.787	0.883	11.954	-0.056	-0.056	0.000	0.000	0.000	0.000
168	A	181	GLY	0	-0.031	-0.004	13.620	0.040	0.040	0.000	0.000	0.000	0.000
169	A	182	ALA	0	-0.019	0.008	14.232	0.010	0.010	0.000	0.000	0.000	0.000
170	A	183	PRO	0	0.017	0.011	18.001	-0.018	-0.018	0.000	0.000	0.000	0.000
171	A	184	LYS	1	0.930	0.964	20.045	0.048	0.048	0.000	0.000	0.000	0.000
172	A	185	GLU	-1	-0.894	-0.960	22.506	0.009	0.009	0.000	0.000	0.000	0.000
173	A	186	ALA	0	0.011	0.000	22.222	0.001	0.001	0.000	0.000	0.000	0.000
174	A	187	LEU	0	-0.046	-0.019	19.594	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	188	LEU	0	-0.006	-0.014	23.793	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	189	ALA	0	-0.013	0.011	27.005	0.000	0.000	0.000	0.000	0.000	0.000
177	A	190	LEU	0	-0.012	-0.005	26.898	0.001	0.001	0.000	0.000	0.000	0.000
178	A	191	GLU	-1	-0.915	-0.961	27.685	0.031	0.031	0.000	0.000	0.000	0.000
179	A	192	PRO	0	-0.029	-0.009	26.469	0.000	0.000	0.000	0.000	0.000	0.000
180	A	193	PHE	0	0.008	-0.005	26.925	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	194	ARG	1	0.879	0.949	31.858	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	195	GLY	0	0.006	0.007	34.226	0.002	0.002	0.000	0.000	0.000	0.000
183	A	196	ALA	0	-0.020	0.002	34.229	0.001	0.001	0.000	0.000	0.000	0.000
184	A	197	ASP	-1	-0.908	-0.975	36.364	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	198	LEU	0	-0.031	-0.004	33.658	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	199	HIS	0	0.050	0.004	37.887	0.001	0.001	0.000	0.000	0.000	0.000
187	A	200	PRO	0	0.010	-0.014	39.270	0.000	0.000	0.000	0.000	0.000	0.000
188	A	201	ALA	0	-0.026	-0.007	40.006	0.000	0.000	0.000	0.000	0.000	0.000
189	A	202	LEU	0	0.036	0.020	32.878	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	203	ARG	1	0.884	0.959	35.746	0.003	0.003	0.000	0.000	0.000	0.000
191	A	204	ARG	1	0.998	0.986	37.312	0.012	0.012	0.000	0.000	0.000	0.000
192	A	205	VAL	0	-0.030	0.005	32.781	0.000	0.000	0.000	0.000	0.000	0.000
193	A	206	VAL	0	0.018	-0.008	31.820	0.000	0.000	0.000	0.000	0.000	0.000
194	A	207	GLU	-1	-1.012	-1.004	33.470	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	208	GLY	0	-0.012	-0.001	34.557	0.001	0.001	0.000	0.000	0.000	0.000
196	A	209	GLY	0	-0.020	-0.015	35.571	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	210	PHE	0	-0.017	-0.012	30.685	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	211	TRP	0	-0.017	-0.010	29.998	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	212	GLU	-1	-0.898	-0.937	34.924	-0.022	-0.022	0.000	0.000	0.000	0.000
200	A	213	ALA	0	-0.052	-0.024	36.365	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	214	PRO	0	-0.007	0.003	35.393	0.002	0.002	0.000	0.000	0.000	0.000
202	A	215	GLU	-1	-0.891	-0.972	38.471	-0.028	-0.028	0.000	0.000	0.000	0.000
203	A	216	GLU	-1	-1.004	-1.003	39.572	-0.035	-0.035	0.000	0.000	0.000	0.000
204	A	217	GLY	0	0.037	0.034	36.172	0.000	0.000	0.000	0.000	0.000	0.000
205	A	218	PRO	0	0.007	0.012	35.784	0.000	0.000	0.000	0.000	0.000	0.000
206	A	219	GLY	0	0.112	0.049	36.212	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	220	TYR	0	-0.139	-0.103	37.299	0.000	0.000	0.000	0.000	0.000	0.000
208	A	221	ALA	0	0.056	0.023	34.326	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	222	PRO	0	-0.011	-0.012	33.750	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	223	GLY	0	0.032	0.018	34.594	0.000	0.000	0.000	0.000	0.000	0.000
211	A	224	THR	0	0.026	0.012	31.199	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	225	LEU	0	-0.014	-0.004	27.941	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	226	ALA	0	-0.003	-0.011	30.339	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	227	ALA	0	0.046	0.025	32.340	0.000	0.000	0.000	0.000	0.000	0.000
215	A	228	ALA	0	0.018	0.010	27.209	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	229	LEU	0	-0.011	-0.020	26.536	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	230	TRP	0	0.010	0.026	28.677	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	231	ALA	0	0.007	0.007	28.681	0.000	0.000	0.000	0.000	0.000	0.000
219	A	232	PHE	0	-0.038	-0.022	20.906	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	233	ALA	0	-0.042	-0.023	25.910	0.001	0.001	0.000	0.000	0.000	0.000
221	A	234	ARG	1	0.814	0.905	28.152	0.029	0.029	0.000	0.000	0.000	0.000
222	A	235	GLY	0	0.024	0.022	26.900	0.000	0.000	0.000	0.000	0.000	0.000
223	A	236	ARG	1	0.769	0.840	25.378	0.052	0.052	0.000	0.000	0.000	0.000
224	A	237	ASP	-1	-0.863	-0.924	21.870	-0.098	-0.098	0.000	0.000	0.000	0.000
225	A	238	PHE	0	0.012	0.000	19.813	0.005	0.005	0.000	0.000	0.000	0.000
226	A	239	GLU	-1	-0.805	-0.899	22.152	-0.104	-0.104	0.000	0.000	0.000	0.000
227	A	240	GLU	-1	-0.791	-0.864	24.891	-0.051	-0.051	0.000	0.000	0.000	0.000
228	A	241	GLY	0	0.062	0.011	25.951	0.007	0.007	0.000	0.000	0.000	0.000
229	A	242	MET	0	-0.047	0.020	24.368	0.007	0.007	0.000	0.000	0.000	0.000
230	A	243	ARG	1	0.825	0.917	27.131	0.094	0.094	0.000	0.000	0.000	0.000
231	A	244	LEU	0	-0.020	0.007	30.116	0.006	0.006	0.000	0.000	0.000	0.000
232	A	245	ALA	0	0.011	0.002	29.135	0.004	0.004	0.000	0.000	0.000	0.000
233	A	246	VAL	0	0.035	0.013	29.877	0.004	0.004	0.000	0.000	0.000	0.000
234	A	247	ASN	0	-0.030	-0.022	32.553	0.006	0.006	0.000	0.000	0.000	0.000
235	A	248	LEU	0	-0.052	-0.014	33.813	0.005	0.005	0.000	0.000	0.000	0.000
236	A	249	GLY	0	0.032	0.012	36.456	0.003	0.003	0.000	0.000	0.000	0.000
237	A	250	GLY	0	-0.023	-0.011	37.093	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	251	ASP	-1	-0.799	-0.887	35.046	-0.055	-0.055	0.000	0.000	0.000	0.000
239	A	252	ALA	0	0.013	-0.015	33.856	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	253	ASP	-1	-0.834	-0.900	31.509	-0.070	-0.070	0.000	0.000	0.000	0.000
241	A	254	THR	0	0.048	-0.002	29.979	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	255	VAL	0	-0.063	-0.030	29.496	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	256	GLY	0	0.024	0.010	28.457	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	257	ALA	0	0.030	0.020	25.760	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	258	VAL	0	-0.044	-0.027	24.659	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	259	TYR	0	-0.036	-0.020	23.977	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	260	GLY	0	0.003	-0.007	22.572	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	261	GLN	0	-0.017	-0.007	20.177	-0.018	-0.018	0.000	0.000	0.000	0.000
249	A	262	LEU	0	0.012	0.002	19.115	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	263	ALA	0	0.007	0.000	19.215	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	264	GLY	0	0.022	0.005	17.634	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	265	ALA	0	-0.035	-0.015	14.746	-0.039	-0.039	0.000	0.000	0.000	0.000
253	A	266	TYR	0	-0.035	-0.017	14.333	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	267	TYR	0	-0.028	-0.018	15.457	0.012	0.012	0.000	0.000	0.000	0.000
255	A	268	GLY	0	0.022	0.029	12.848	-0.023	-0.023	0.000	0.000	0.000	0.000
256	A	269	LEU	0	0.019	-0.011	12.426	0.033	0.033	0.000	0.000	0.000	0.000
257	A	270	GLY	0	-0.090	-0.045	12.624	0.040	0.040	0.000	0.000	0.000	0.000
258	A	271	ALA	0	-0.026	-0.005	13.903	0.044	0.044	0.000	0.000	0.000	0.000
259	A	272	ILE	0	-0.026	0.002	16.855	0.040	0.040	0.000	0.000	0.000	0.000
260	A	273	PRO	0	0.015	0.010	19.038	-0.016	-0.016	0.000	0.000	0.000	0.000
261	A	274	GLY	0	0.043	0.008	20.078	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	275	ARG	1	0.680	0.783	20.950	0.115	0.115	0.000	0.000	0.000	0.000
263	A	276	TRP	0	0.013	0.007	23.154	0.004	0.004	0.000	0.000	0.000	0.000
264	A	277	LEU	0	0.044	0.022	17.370	0.003	0.003	0.000	0.000	0.000	0.000
265	A	278	ARG	1	0.881	0.930	21.102	0.191	0.191	0.000	0.000	0.000	0.000
266	A	279	ALA	0	-0.014	0.002	23.287	0.008	0.008	0.000	0.000	0.000	0.000
267	A	280	LEU	0	-0.039	-0.001	21.476	0.010	0.010	0.000	0.000	0.000	0.000
268	A	281	HIS	0	0.027	0.023	24.631	-0.014	-0.014	0.000	0.000	0.000	0.000
269	A	282	LEU	0	0.038	0.014	24.308	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	283	ARG	1	0.929	0.984	17.305	0.280	0.280	0.000	0.000	0.000	0.000
271	A	284	GLU	-1	-0.846	-0.938	18.504	-0.254	-0.254	0.000	0.000	0.000	0.000
272	A	285	GLU	-1	-0.873	-0.945	18.530	-0.199	-0.199	0.000	0.000	0.000	0.000
273	A	286	MET	0	-0.034	-0.016	19.465	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	287	GLU	-1	-0.935	-0.984	14.612	-0.434	-0.434	0.000	0.000	0.000	0.000
275	A	288	ALA	0	-0.020	-0.007	14.516	-0.051	-0.051	0.000	0.000	0.000	0.000
276	A	289	LEU	0	0.025	0.011	15.707	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	290	ALA	0	0.015	0.015	14.217	0.012	0.012	0.000	0.000	0.000	0.000
278	A	291	LEU	0	-0.033	-0.019	8.787	-0.016	-0.016	0.000	0.000	0.000	0.000
279	A	292	ALA	0	0.000	-0.001	12.111	0.028	0.028	0.000	0.000	0.000	0.000
280	A	293	LEU	0	-0.001	-0.002	14.780	0.040	0.040	0.000	0.000	0.000	0.000
281	A	294	TYR	0	0.032	0.006	6.404	0.006	0.006	0.000	0.000	0.000	0.000
282	A	295	ARG	1	0.854	0.916	5.903	0.539	0.539	0.000	0.000	0.000	0.000
283	A	296	MET	0	-0.006	0.014	12.063	0.051	0.051	0.000	0.000	0.000	0.000
284	A	297	SER	0	-0.062	-0.025	12.498	0.038	0.038	0.000	0.000	0.000	0.000
285	A	298	MET	0	-0.127	-0.062	7.869	0.087	0.087	0.000	0.000	0.000	0.000
286	A	299	ALA	0	-0.020	0.004	12.719	0.037	0.037	0.000	0.000	0.000	0.000
287	A	300	SER	0	-0.057	-0.030	15.580	0.007	0.007	0.000	0.000	0.000	0.000
288	A	301	NME	0	0.043	0.031	19.199	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ACE )