FMO DATABASE

FMODB ID: MMKNZ

Calculation Name: 3KD8-B-Xray313

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3KD8

Chain ID: B

ChEMBL ID:

UniProt ID: Q9HL27

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:

Apendix: None

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
Remarks	Structural optimization was performed under the unconstrained condition of hydrogen and heavy atoms fixed using MOE with Auto-FMO protocol as OptH.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	374
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5621257.814576
FMO2-HF: Nuclear repulsion	5477834.405387
FMO2-HF: Total energy	-143423.409189
FMO2-MP2: Total energy	-143837.668542

3D Structure Molmil

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:0:ACE )

Summations of interaction energy for fragment #1(B:0: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.
-1.805	-1.16	-0.006	-0.286	-0.353	0

Interaction energy analysis for fragmet #1(B:0:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.055 / q_NPA : -0.040

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].
3	B	2	LYS	1	0.810	0.930	3.814	2.194	2.839	-0.006	-0.286	-0.353
4	B	3	SER	0	0.031	-0.020	6.953	0.017	0.017	0.000	0.000	0.000
5	B	4	ILE	0	0.019	0.026	10.567	0.037	0.037	0.000	0.000	0.000
6	B	5	ILE	0	-0.020	0.004	13.533	0.048	0.048	0.000	0.000	0.000
7	B	6	LEU	0	0.002	-0.007	16.998	0.003	0.003	0.000	0.000	0.000
8	B	7	ILE	0	-0.024	-0.031	19.780	0.017	0.017	0.000	0.000	0.000
9	B	8	VAL	0	0.000	0.007	23.035	0.001	0.001	0.000	0.000	0.000
10	B	9	LEU	0	-0.044	-0.045	26.267	0.008	0.008	0.000	0.000	0.000
11	B	10	ASP	-1	-0.909	-0.963	29.243	-0.082	-0.082	0.000	0.000	0.000
12	B	11	GLY	0	0.000	-0.028	32.279	0.005	0.005	0.000	0.000	0.000
13	B	12	LEU	0	-0.034	-0.029	29.364	0.004	0.004	0.000	0.000	0.000
14	B	13	GLY	0	0.020	-0.013	33.630	0.002	0.002	0.000	0.000	0.000
15	B	14	ASP	-1	-0.906	-0.943	35.173	-0.052	-0.052	0.000	0.000	0.000
16	B	15	ARG	1	0.996	0.996	38.927	0.046	0.046	0.000	0.000	0.000
17	B	16	PRO	0	0.028	0.059	41.418	0.000	0.000	0.000	0.000	0.000
18	B	17	GLY	0	0.045	0.022	42.704	0.001	0.001	0.000	0.000	0.000
19	B	18	SER	0	0.026	-0.004	45.615	0.000	0.000	0.000	0.000	0.000
20	B	19	ASP	-1	-0.904	-0.941	46.805	-0.027	-0.027	0.000	0.000	0.000
21	B	20	LEU	0	-0.075	-0.022	41.112	0.001	0.001	0.000	0.000	0.000
22	B	21	GLN	0	-0.062	-0.038	43.856	0.000	0.000	0.000	0.000	0.000
23	B	22	ASN	0	-0.023	-0.013	45.226	0.000	0.000	0.000	0.000	0.000
24	B	23	ARG	1	0.915	0.973	39.689	0.030	0.030	0.000	0.000	0.000
25	B	24	THR	0	0.035	0.001	36.385	0.002	0.002	0.000	0.000	0.000
26	B	25	PRO	0	0.023	-0.009	37.474	0.001	0.001	0.000	0.000	0.000
27	B	26	LEU	0	0.011	0.026	30.859	0.002	0.002	0.000	0.000	0.000
28	B	27	GLN	0	0.025	-0.001	34.751	0.002	0.002	0.000	0.000	0.000
29	B	28	ALA	0	-0.107	-0.041	36.264	0.003	0.003	0.000	0.000	0.000
30	B	29	ALA	0	-0.014	0.002	34.696	0.003	0.003	0.000	0.000	0.000
31	B	30	PHE	0	-0.045	-0.027	33.755	-0.001	-0.001	0.000	0.000	0.000
32	B	31	ARG	1	0.847	0.908	30.012	0.050	0.050	0.000	0.000	0.000
33	B	32	PRO	0	-0.006	-0.001	28.955	-0.003	-0.003	0.000	0.000	0.000
34	B	33	ASN	0	-0.062	-0.063	24.790	0.003	0.003	0.000	0.000	0.000
35	B	34	LEU	0	0.030	-0.008	24.338	-0.007	-0.007	0.000	0.000	0.000
36	B	35	ASN	0	0.025	0.021	25.231	-0.010	-0.010	0.000	0.000	0.000
37	B	36	TRP	0	0.024	0.025	17.901	-0.001	-0.001	0.000	0.000	0.000
38	B	37	LEU	0	0.012	0.007	19.327	-0.001	-0.001	0.000	0.000	0.000
39	B	38	ALA	0	0.025	0.008	21.062	-0.010	-0.010	0.000	0.000	0.000
40	B	39	SER	0	-0.086	-0.032	23.058	-0.001	-0.001	0.000	0.000	0.000
41	B	40	HIS	1	0.782	0.878	18.574	0.050	0.050	0.000	0.000	0.000
42	B	41	GLY	0	0.073	0.041	18.139	-0.011	-0.011	0.000	0.000	0.000
43	B	42	ILE	0	-0.028	0.000	17.708	0.013	0.013	0.000	0.000	0.000
44	B	43	ASN	0	-0.017	-0.047	20.570	-0.010	-0.010	0.000	0.000	0.000
45	B	44	GLY	0	0.026	0.011	23.924	0.002	0.002	0.000	0.000	0.000
46	B	45	ILE	0	-0.057	-0.026	26.574	0.003	0.003	0.000	0.000	0.000
47	B	46	MET	0	-0.030	-0.006	25.713	-0.005	-0.005	0.000	0.000	0.000
48	B	47	HIS	0	0.002	-0.013	28.143	0.015	0.015	0.000	0.000	0.000
49	B	48	PRO	0	0.033	-0.002	30.178	-0.009	-0.009	0.000	0.000	0.000
50	B	49	ILE	0	-0.004	0.008	30.670	0.007	0.007	0.000	0.000	0.000
51	B	50	NME	0	0.032	0.019	29.873	-0.007	-0.007	0.000	0.000	0.000
52	B	57	ACE	0	-0.039	-0.030	37.853	0.000	0.000	0.000	0.000	0.000
53	B	58	ASP	-1	-0.904	-0.957	36.553	-0.073	-0.073	0.000	0.000	0.000
54	B	59	THR	0	0.010	0.021	32.047	-0.009	-0.009	0.000	0.000	0.000
55	B	60	SER	0	0.077	0.031	28.573	-0.004	-0.004	0.000	0.000	0.000
56	B	61	HIS	1	0.848	0.898	26.820	0.108	0.108	0.000	0.000	0.000
57	B	62	MET	0	0.012	0.008	26.101	-0.011	-0.011	0.000	0.000	0.000
58	B	63	SER	0	-0.008	-0.059	26.139	-0.014	-0.014	0.000	0.000	0.000
59	B	64	LEU	0	0.004	0.017	23.473	-0.011	-0.011	0.000	0.000	0.000
60	B	65	LEU	0	-0.048	-0.029	21.697	-0.022	-0.022	0.000	0.000	0.000
61	B	66	GLY	0	0.077	0.055	21.828	-0.016	-0.016	0.000	0.000	0.000
62	B	67	TYR	0	-0.118	-0.084	22.784	0.003	0.003	0.000	0.000	0.000
63	B	68	ASP	-1	-0.844	-0.940	26.327	-0.112	-0.112	0.000	0.000	0.000
64	B	69	PRO	0	0.031	0.008	28.955	0.006	0.006	0.000	0.000	0.000
65	B	70	LYS	1	0.934	0.969	31.942	0.093	0.093	0.000	0.000	0.000
66	B	71	VAL	0	-0.043	-0.010	31.103	0.005	0.005	0.000	0.000	0.000
67	B	72	TYR	0	0.003	-0.021	27.873	-0.003	-0.003	0.000	0.000	0.000
68	B	73	TYR	0	-0.005	0.003	32.071	0.002	0.002	0.000	0.000	0.000
69	B	74	PRO	0	-0.017	-0.010	33.612	0.004	0.004	0.000	0.000	0.000
70	B	75	GLY	0	0.085	0.051	36.416	0.004	0.004	0.000	0.000	0.000
71	B	76	ARG	1	0.900	0.929	39.576	0.052	0.052	0.000	0.000	0.000
72	B	77	GLY	0	0.038	0.024	41.639	0.000	0.000	0.000	0.000	0.000
73	B	78	PRO	0	0.039	0.020	37.853	0.000	0.000	0.000	0.000	0.000
74	B	79	PHE	0	0.020	0.011	35.278	-0.002	-0.002	0.000	0.000	0.000
75	B	80	GLU	-1	-0.907	-0.961	38.532	-0.053	-0.053	0.000	0.000	0.000
76	B	81	ALA	0	0.058	0.016	39.648	0.000	0.000	0.000	0.000	0.000
77	B	82	LEU	0	-0.021	0.015	33.770	-0.001	-0.001	0.000	0.000	0.000
78	B	83	GLY	0	0.004	-0.008	36.713	0.000	0.000	0.000	0.000	0.000
79	B	84	LEU	0	-0.077	-0.041	38.485	0.002	0.002	0.000	0.000	0.000
80	B	85	GLY	0	-0.026	-0.009	36.494	0.003	0.003	0.000	0.000	0.000
81	B	86	MET	0	-0.105	-0.041	37.540	0.002	0.002	0.000	0.000	0.000
82	B	87	ASP	-1	-0.885	-0.933	34.169	-0.076	-0.076	0.000	0.000	0.000
83	B	88	ILE	0	-0.005	-0.012	34.661	0.004	0.004	0.000	0.000	0.000
84	B	89	ARG	1	0.956	0.969	32.272	0.070	0.070	0.000	0.000	0.000
85	B	90	PRO	0	0.025	-0.017	31.741	0.003	0.003	0.000	0.000	0.000
86	B	91	GLY	0	-0.084	-0.039	34.982	0.002	0.002	0.000	0.000	0.000
87	B	92	ASP	-1	-0.826	-0.909	38.104	-0.059	-0.059	0.000	0.000	0.000
88	B	93	LEU	0	-0.028	-0.016	40.021	-0.001	-0.001	0.000	0.000	0.000
89	B	94	ALA	0	-0.004	-0.002	41.162	0.002	0.002	0.000	0.000	0.000
90	B	95	PHE	0	0.015	0.009	43.175	0.000	0.000	0.000	0.000	0.000
91	B	96	ARG	1	0.889	0.937	43.492	0.052	0.052	0.000	0.000	0.000
92	B	97	ALA	0	-0.008	-0.025	47.133	0.001	0.001	0.000	0.000	0.000
93	B	98	ASN	0	-0.061	-0.031	50.023	-0.002	-0.002	0.000	0.000	0.000
94	B	99	PHE	0	0.029	0.025	50.837	0.001	0.001	0.000	0.000	0.000
95	B	100	ALA	0	-0.036	-0.036	55.061	0.000	0.000	0.000	0.000	0.000
96	B	101	THR	0	-0.012	-0.021	58.552	0.001	0.001	0.000	0.000	0.000
97	B	102	ASN	0	-0.058	-0.028	62.276	0.001	0.001	0.000	0.000	0.000
98	B	103	ARG	1	0.934	0.950	64.197	0.021	0.021	0.000	0.000	0.000
99	B	104	ASP	-1	-0.872	-0.939	67.925	-0.019	-0.019	0.000	0.000	0.000
100	B	105	GLY	0	0.014	0.013	66.732	0.000	0.000	0.000	0.000	0.000
101	B	106	VAL	0	-0.010	-0.001	66.339	-0.001	-0.001	0.000	0.000	0.000
102	B	107	ILE	0	0.003	0.010	60.629	0.000	0.000	0.000	0.000	0.000
103	B	108	VAL	0	-0.007	-0.001	63.851	0.000	0.000	0.000	0.000	0.000
104	B	109	ASP	-1	-0.826	-0.934	61.085	-0.026	-0.026	0.000	0.000	0.000
105	B	110	ARG	1	0.820	0.906	54.507	0.033	0.033	0.000	0.000	0.000
106	B	111	ARG	1	0.871	0.940	55.272	0.030	0.030	0.000	0.000	0.000
107	B	112	ALA	0	0.057	0.051	57.498	0.000	0.000	0.000	0.000	0.000
108	B	113	GLY	0	0.030	0.008	59.694	0.000	0.000	0.000	0.000	0.000
109	B	114	ARG	1	0.815	0.911	55.201	0.030	0.030	0.000	0.000	0.000
110	B	115	GLU	-1	-0.902	-0.937	56.421	-0.024	-0.024	0.000	0.000	0.000
111	B	116	ASN	0	-0.042	-0.039	50.459	-0.001	-0.001	0.000	0.000	0.000
112	B	117	LYS	1	0.956	0.972	53.754	0.022	0.022	0.000	0.000	0.000
113	B	118	GLY	0	0.044	0.011	54.480	0.001	0.001	0.000	0.000	0.000
114	B	119	ASN	0	0.026	0.025	51.938	0.001	0.001	0.000	0.000	0.000
115	B	120	GLU	-1	-0.945	-0.964	47.505	-0.035	-0.035	0.000	0.000	0.000
116	B	121	GLU	-1	-0.852	-0.963	50.045	-0.023	-0.023	0.000	0.000	0.000
117	B	122	LEU	0	-0.055	-0.002	52.367	0.000	0.000	0.000	0.000	0.000
118	B	123	ALA	0	-0.032	-0.034	48.304	0.000	0.000	0.000	0.000	0.000
119	B	124	ASP	-1	-0.954	-0.970	48.361	-0.033	-0.033	0.000	0.000	0.000
120	B	125	ALA	0	0.016	0.019	49.905	0.000	0.000	0.000	0.000	0.000
121	B	126	ILE	0	-0.026	-0.012	51.059	0.001	0.001	0.000	0.000	0.000
122	B	127	SER	0	-0.045	-0.022	47.001	-0.003	-0.003	0.000	0.000	0.000
123	B	128	LEU	0	-0.022	-0.010	48.601	0.001	0.001	0.000	0.000	0.000
124	B	129	ASP	-1	-0.825	-0.925	46.702	-0.039	-0.039	0.000	0.000	0.000
125	B	130	MET	0	-0.060	-0.032	49.420	0.002	0.002	0.000	0.000	0.000
126	B	131	GLY	0	-0.004	0.003	51.118	-0.001	-0.001	0.000	0.000	0.000
127	B	132	GLU	-1	-0.957	-0.994	46.810	-0.037	-0.037	0.000	0.000	0.000
128	B	133	TYR	0	-0.009	0.014	45.899	-0.002	-0.002	0.000	0.000	0.000
129	B	134	SER	0	0.016	0.029	42.797	0.001	0.001	0.000	0.000	0.000
130	B	135	PHE	0	0.020	-0.001	45.543	-0.002	-0.002	0.000	0.000	0.000
131	B	136	ARG	1	0.881	0.930	42.292	0.044	0.044	0.000	0.000	0.000
132	B	137	VAL	0	0.035	0.026	45.240	-0.002	-0.002	0.000	0.000	0.000
133	B	138	LYS	1	0.922	0.965	41.993	0.046	0.046	0.000	0.000	0.000
134	B	139	SER	0	0.032	0.002	45.448	0.000	0.000	0.000	0.000	0.000
135	B	140	GLY	0	-0.016	-0.004	45.638	-0.001	-0.001	0.000	0.000	0.000
136	B	141	VAL	0	0.031	0.005	46.226	0.002	0.002	0.000	0.000	0.000
137	B	142	GLU	-1	-0.881	-0.935	48.793	-0.034	-0.034	0.000	0.000	0.000
138	B	143	HIS	0	0.076	0.036	52.294	0.001	0.001	0.000	0.000	0.000
139	B	144	ARG	1	0.811	0.889	47.224	0.039	0.039	0.000	0.000	0.000
140	B	145	ALA	0	0.040	0.025	47.316	0.000	0.000	0.000	0.000	0.000
141	B	146	ALA	0	0.007	0.025	43.795	-0.001	-0.001	0.000	0.000	0.000
142	B	147	LEU	0	0.000	0.002	45.770	0.001	0.001	0.000	0.000	0.000
143	B	148	VAL	0	0.003	0.006	40.105	-0.002	-0.002	0.000	0.000	0.000
144	B	149	VAL	0	0.001	-0.009	43.352	0.002	0.002	0.000	0.000	0.000
145	B	150	SER	0	0.013	0.003	40.198	-0.004	-0.004	0.000	0.000	0.000
146	B	151	GLY	0	0.042	0.004	42.067	0.003	0.003	0.000	0.000	0.000
147	B	152	PRO	0	-0.040	-0.001	42.949	-0.003	-0.003	0.000	0.000	0.000
148	B	153	ASP	-1	-0.931	-0.978	43.190	-0.046	-0.046	0.000	0.000	0.000
149	B	154	LEU	0	-0.026	0.009	42.962	0.002	0.002	0.000	0.000	0.000
150	B	155	SER	0	0.027	0.008	44.313	-0.003	-0.003	0.000	0.000	0.000
151	B	156	ASP	-1	-0.852	-0.940	43.290	-0.056	-0.056	0.000	0.000	0.000
152	B	157	MET	0	-0.015	0.017	46.248	0.000	0.000	0.000	0.000	0.000
153	B	158	ILE	0	-0.050	-0.032	49.006	0.003	0.003	0.000	0.000	0.000
154	B	159	GLY	0	-0.037	-0.006	51.112	-0.001	-0.001	0.000	0.000	0.000
155	B	160	ASP	-1	-0.831	-0.916	51.498	-0.042	-0.042	0.000	0.000	0.000
156	B	161	SER	0	0.063	0.029	53.900	0.001	0.001	0.000	0.000	0.000
157	B	162	ASP	-1	-0.812	-0.908	54.550	-0.033	-0.033	0.000	0.000	0.000
158	B	163	PRO	0	0.017	0.026	56.444	-0.001	-0.001	0.000	0.000	0.000
159	B	164	HIS	0	-0.092	-0.058	53.155	0.000	0.000	0.000	0.000	0.000
160	B	165	ARG	1	0.878	0.936	58.147	0.028	0.028	0.000	0.000	0.000
161	B	166	GLU	-1	-0.841	-0.914	61.236	-0.028	-0.028	0.000	0.000	0.000
162	B	167	GLY	0	-0.051	-0.030	63.882	0.000	0.000	0.000	0.000	0.000
163	B	168	LEU	0	-0.010	-0.007	63.486	0.001	0.001	0.000	0.000	0.000
164	B	169	PRO	0	0.028	0.013	64.082	0.000	0.000	0.000	0.000	0.000
165	B	170	PRO	0	-0.052	-0.022	59.858	-0.001	-0.001	0.000	0.000	0.000
166	B	171	GLU	-1	-0.968	-0.969	58.397	-0.028	-0.028	0.000	0.000	0.000
167	B	172	LYS	1	0.951	0.967	58.688	0.026	0.026	0.000	0.000	0.000
168	B	173	ILE	0	0.007	0.008	53.210	0.000	0.000	0.000	0.000	0.000
169	B	174	ARG	1	0.939	0.960	56.239	0.033	0.033	0.000	0.000	0.000
170	B	175	PRO	0	0.062	0.032	53.524	-0.001	-0.001	0.000	0.000	0.000
171	B	176	THR	0	-0.080	-0.057	51.184	0.001	0.001	0.000	0.000	0.000
172	B	177	ASP	-1	-0.790	-0.902	50.322	-0.042	-0.042	0.000	0.000	0.000
173	B	178	PRO	0	0.010	0.008	52.910	-0.001	-0.001	0.000	0.000	0.000
174	B	179	SER	0	-0.042	-0.031	48.339	0.000	0.000	0.000	0.000	0.000
175	B	180	GLY	0	-0.004	-0.006	49.653	-0.001	-0.001	0.000	0.000	0.000
176	B	181	ASP	-1	-0.911	-0.959	51.073	-0.032	-0.032	0.000	0.000	0.000
177	B	182	ARG	1	0.958	0.980	50.875	0.034	0.034	0.000	0.000	0.000
178	B	183	THR	0	0.039	0.014	48.440	0.000	0.000	0.000	0.000	0.000
179	B	184	ALA	0	0.029	0.007	50.871	0.000	0.000	0.000	0.000	0.000
180	B	185	GLU	-1	-0.978	-0.981	54.007	-0.028	-0.028	0.000	0.000	0.000
181	B	186	VAL	0	-0.001	0.003	50.203	0.001	0.001	0.000	0.000	0.000
182	B	187	MET	0	-0.028	-0.004	48.870	0.000	0.000	0.000	0.000	0.000
183	B	188	ASN	0	-0.015	-0.012	53.278	0.001	0.001	0.000	0.000	0.000
184	B	189	ALA	0	0.074	0.045	56.138	0.001	0.001	0.000	0.000	0.000
185	B	190	TYR	0	0.006	-0.006	50.954	0.000	0.000	0.000	0.000	0.000
186	B	191	LEU	0	-0.052	-0.035	53.327	0.000	0.000	0.000	0.000	0.000
187	B	192	GLU	-1	-0.988	-0.987	56.230	-0.024	-0.024	0.000	0.000	0.000
188	B	193	GLU	-1	-0.808	-0.892	56.311	-0.024	-0.024	0.000	0.000	0.000
189	B	194	ALA	0	-0.021	-0.006	54.577	0.001	0.001	0.000	0.000	0.000
190	B	195	ARG	1	0.875	0.930	56.568	0.028	0.028	0.000	0.000	0.000
191	B	196	ARG	1	0.837	0.921	59.702	0.025	0.025	0.000	0.000	0.000
192	B	197	ILE	0	-0.011	-0.012	55.822	0.001	0.001	0.000	0.000	0.000
193	B	198	LEU	0	-0.025	-0.015	55.056	0.001	0.001	0.000	0.000	0.000
194	B	199	SER	0	-0.041	-0.013	59.127	0.001	0.001	0.000	0.000	0.000
195	B	200	ASP	-1	-0.969	-0.980	62.329	-0.020	-0.020	0.000	0.000	0.000
196	B	201	HIS	0	0.081	0.066	56.040	0.001	0.001	0.000	0.000	0.000
197	B	202	ARG	1	0.935	0.957	57.433	0.022	0.022	0.000	0.000	0.000
198	B	203	VAL	0	-0.018	0.005	57.006	0.001	0.001	0.000	0.000	0.000
199	B	204	ASN	0	-0.016	-0.064	59.348	0.000	0.000	0.000	0.000	0.000
200	B	205	LYS	1	0.908	0.970	62.277	0.019	0.019	0.000	0.000	0.000
201	B	206	GLU	-1	-0.898	-0.957	63.249	-0.017	-0.017	0.000	0.000	0.000
202	B	207	ARG	1	0.797	0.911	57.271	0.026	0.026	0.000	0.000	0.000
203	B	208	VAL	0	0.027	0.017	64.339	0.000	0.000	0.000	0.000	0.000
204	B	209	LYS	1	0.933	0.985	67.511	0.016	0.016	0.000	0.000	0.000
205	B	210	ASN	0	-0.079	-0.049	65.209	0.001	0.001	0.000	0.000	0.000
206	B	211	GLY	0	-0.002	0.000	68.195	0.000	0.000	0.000	0.000	0.000
207	B	212	ARG	1	0.889	0.958	62.696	0.020	0.020	0.000	0.000	0.000
208	B	213	LEU	0	0.020	0.012	62.798	0.000	0.000	0.000	0.000	0.000
209	B	214	PRO	0	-0.001	0.011	61.773	-0.001	-0.001	0.000	0.000	0.000
210	B	215	GLY	0	0.038	0.024	57.920	0.000	0.000	0.000	0.000	0.000
211	B	216	ASN	0	0.002	-0.002	58.478	-0.001	-0.001	0.000	0.000	0.000
212	B	217	GLU	-1	-0.750	-0.853	58.066	-0.028	-0.028	0.000	0.000	0.000
213	B	218	LEU	0	0.031	0.012	50.532	-0.001	-0.001	0.000	0.000	0.000
214	B	219	LEU	0	-0.068	-0.031	55.004	0.000	0.000	0.000	0.000	0.000
215	B	220	VAL	0	0.033	0.020	50.035	-0.002	-0.002	0.000	0.000	0.000
216	B	221	ARG	1	0.948	0.963	49.673	0.042	0.042	0.000	0.000	0.000
217	B	222	SER	0	-0.121	-0.076	46.263	-0.002	-0.002	0.000	0.000	0.000
218	B	223	ALA	0	0.053	0.040	45.804	-0.002	-0.002	0.000	0.000	0.000
219	B	224	GLY	0	0.022	0.010	42.351	-0.001	-0.001	0.000	0.000	0.000
220	B	225	LYS	1	0.844	0.940	40.020	0.060	0.060	0.000	0.000	0.000
221	B	226	VAL	0	-0.050	0.014	34.835	-0.003	-0.003	0.000	0.000	0.000
222	B	227	PRO	0	0.048	0.029	34.593	0.000	0.000	0.000	0.000	0.000
223	B	228	ALA	0	0.030	0.010	31.967	-0.002	-0.002	0.000	0.000	0.000
224	B	229	ILE	0	-0.014	-0.016	28.276	-0.004	-0.004	0.000	0.000	0.000
225	B	230	PRO	0	0.007	0.020	25.067	0.001	0.001	0.000	0.000	0.000
226	B	231	SER	0	0.028	0.027	23.513	-0.009	-0.009	0.000	0.000	0.000
227	B	232	PHE	0	0.083	0.033	17.162	-0.004	-0.004	0.000	0.000	0.000
228	B	233	THR	0	-0.054	-0.033	17.185	-0.011	-0.011	0.000	0.000	0.000
229	B	234	GLU	-1	-0.927	-0.974	19.018	-0.165	-0.165	0.000	0.000	0.000
230	B	235	LYS	1	0.801	0.920	21.288	0.182	0.182	0.000	0.000	0.000
231	B	236	ASN	0	-0.006	-0.022	17.090	-0.002	-0.002	0.000	0.000	0.000
232	B	237	ARG	1	0.907	0.963	14.536	0.240	0.240	0.000	0.000	0.000
233	B	238	MET	0	0.046	0.035	12.480	-0.087	-0.087	0.000	0.000	0.000
234	B	239	LYS	1	0.874	0.939	14.094	0.282	0.282	0.000	0.000	0.000
235	B	240	GLY	0	0.023	0.009	15.676	-0.027	-0.027	0.000	0.000	0.000
236	B	241	ALA	0	0.005	-0.002	18.364	0.029	0.029	0.000	0.000	0.000
237	B	253	CYS	0	-0.064	-0.045	20.600	-0.018	-0.018	0.000	0.000	0.000
238	B	243	VAL	0	0.032	0.031	22.669	0.014	0.014	0.000	0.000	0.000
239	B	244	VAL	0	-0.023	-0.035	25.163	0.001	0.001	0.000	0.000	0.000
240	B	245	GLY	0	0.032	0.022	28.373	0.004	0.004	0.000	0.000	0.000
241	B	246	SER	0	-0.098	-0.052	32.033	0.005	0.005	0.000	0.000	0.000
242	B	247	PRO	0	0.063	0.003	32.995	-0.005	-0.005	0.000	0.000	0.000
243	B	248	TRP	0	0.124	0.087	32.143	0.000	0.000	0.000	0.000	0.000
244	B	249	LEU	0	0.005	0.018	28.117	-0.006	-0.006	0.000	0.000	0.000
245	B	250	LYS	1	0.889	0.963	29.068	0.079	0.079	0.000	0.000	0.000
246	B	251	GLY	0	0.068	0.014	30.250	0.001	0.001	0.000	0.000	0.000
247	B	252	LEU	0	-0.034	-0.027	27.992	-0.004	-0.004	0.000	0.000	0.000
248	B	254	ARG	1	0.920	0.976	26.302	0.073	0.073	0.000	0.000	0.000
249	B	255	LEU	0	-0.010	0.008	28.552	-0.001	-0.001	0.000	0.000	0.000
250	B	256	LEU	0	-0.068	-0.027	24.735	-0.002	-0.002	0.000	0.000	0.000
251	B	257	ARG	1	0.912	0.944	24.215	0.108	0.108	0.000	0.000	0.000
252	B	258	MET	0	-0.017	0.013	20.481	-0.006	-0.006	0.000	0.000	0.000
253	B	259	ASP	-1	-0.851	-0.908	21.133	-0.126	-0.126	0.000	0.000	0.000
254	B	260	VAL	0	-0.051	-0.034	23.386	-0.007	-0.007	0.000	0.000	0.000
255	B	261	PHE	0	-0.014	-0.018	21.798	0.013	0.013	0.000	0.000	0.000
256	B	262	ASP	-1	-0.920	-0.966	26.551	-0.072	-0.072	0.000	0.000	0.000
257	B	263	VAL	0	-0.028	-0.012	26.989	0.006	0.006	0.000	0.000	0.000
258	B	264	PRO	0	0.016	0.016	29.881	0.001	0.001	0.000	0.000	0.000
259	B	265	GLY	0	0.020	0.010	33.494	0.001	0.001	0.000	0.000	0.000
260	B	266	ALA	0	0.059	0.026	32.769	0.000	0.000	0.000	0.000	0.000
261	B	267	THR	0	-0.036	-0.029	34.898	0.004	0.004	0.000	0.000	0.000
262	B	268	GLY	0	0.050	-0.003	35.439	-0.005	-0.005	0.000	0.000	0.000
263	B	269	THR	0	0.064	0.025	36.767	-0.005	-0.005	0.000	0.000	0.000
264	B	270	VAL	0	-0.011	-0.004	37.770	0.001	0.001	0.000	0.000	0.000
265	B	271	GLY	0	0.032	0.010	35.257	0.000	0.000	0.000	0.000	0.000
266	B	272	SER	0	-0.024	-0.010	35.361	0.003	0.003	0.000	0.000	0.000
267	B	273	ASN	0	0.082	0.035	31.535	0.001	0.001	0.000	0.000	0.000
268	B	274	TYR	0	0.007	-0.014	29.406	-0.007	-0.007	0.000	0.000	0.000
269	B	275	ARG	1	0.922	0.978	26.368	0.031	0.031	0.000	0.000	0.000
270	B	276	GLY	0	0.075	0.035	26.702	-0.002	-0.002	0.000	0.000	0.000
271	B	277	LYS	1	0.856	0.930	26.263	0.079	0.079	0.000	0.000	0.000
272	B	278	ILE	0	0.011	0.010	22.191	-0.012	-0.012	0.000	0.000	0.000
273	B	279	GLU	-1	-0.858	-0.941	21.783	-0.049	-0.049	0.000	0.000	0.000
274	B	280	LYS	1	0.937	1.002	21.888	0.080	0.080	0.000	0.000	0.000
275	B	281	ALA	0	0.008	-0.026	19.994	-0.009	-0.009	0.000	0.000	0.000
276	B	282	VAL	0	0.010	0.008	17.265	-0.022	-0.022	0.000	0.000	0.000
277	B	283	ASP	-1	-0.869	-0.915	16.958	-0.071	-0.071	0.000	0.000	0.000
278	B	284	LEU	0	-0.072	-0.031	17.095	-0.002	-0.002	0.000	0.000	0.000
279	B	285	THR	0	-0.039	-0.008	12.813	-0.017	-0.017	0.000	0.000	0.000
280	B	286	SER	0	-0.067	-0.035	12.075	-0.033	-0.033	0.000	0.000	0.000
281	B	287	SER	0	-0.025	-0.027	13.153	0.014	0.014	0.000	0.000	0.000
282	B	288	HIS	0	-0.088	-0.056	14.492	-0.009	-0.009	0.000	0.000	0.000
283	B	289	ASP	-1	-0.739	-0.841	10.448	-0.657	-0.657	0.000	0.000	0.000
284	B	290	PHE	0	0.023	0.004	12.426	-0.025	-0.025	0.000	0.000	0.000
285	B	291	VAL	0	-0.038	-0.019	15.421	0.053	0.053	0.000	0.000	0.000
286	B	292	LEU	0	0.018	0.023	18.515	0.001	0.001	0.000	0.000	0.000
287	B	293	VAL	0	0.011	0.000	21.423	0.019	0.019	0.000	0.000	0.000
288	B	294	ASN	0	-0.012	0.009	23.968	-0.004	-0.004	0.000	0.000	0.000
289	B	295	ILE	0	-0.039	-0.017	26.813	0.009	0.009	0.000	0.000	0.000
290	B	296	LYS	1	0.875	0.940	29.654	0.072	0.072	0.000	0.000	0.000
291	B	297	NME	0	-0.039	0.031	33.399	0.003	0.003	0.000	0.000	0.000
292	B	305	ACE	0	0.036	0.005	47.826	0.000	0.000	0.000	0.000	0.000
293	B	306	ASN	0	0.008	-0.027	45.580	-0.001	-0.001	0.000	0.000	0.000
294	B	307	TYR	0	0.015	-0.044	42.520	-0.002	-0.002	0.000	0.000	0.000
295	B	308	PRO	0	-0.042	-0.016	42.213	-0.001	-0.001	0.000	0.000	0.000
296	B	309	LEU	0	0.048	0.054	41.912	0.000	0.000	0.000	0.000	0.000
297	B	310	LYS	1	0.968	0.967	39.332	0.043	0.043	0.000	0.000	0.000
298	B	311	ARG	1	0.901	0.964	37.774	0.028	0.028	0.000	0.000	0.000
299	B	312	ASP	-1	-0.823	-0.909	37.095	-0.033	-0.033	0.000	0.000	0.000
300	B	313	VAL	0	-0.044	-0.025	35.362	-0.001	-0.001	0.000	0.000	0.000
301	B	314	ILE	0	0.002	0.006	32.129	-0.003	-0.003	0.000	0.000	0.000
302	B	315	GLU	-1	-0.832	-0.913	32.476	-0.036	-0.036	0.000	0.000	0.000
303	B	316	ASP	-1	-0.911	-0.935	33.207	-0.039	-0.039	0.000	0.000	0.000
304	B	317	ILE	0	-0.028	-0.014	28.810	-0.002	-0.002	0.000	0.000	0.000
305	B	318	ASP	-1	-0.752	-0.875	28.309	-0.058	-0.058	0.000	0.000	0.000
306	B	319	ARG	1	0.898	0.929	28.073	0.034	0.034	0.000	0.000	0.000
307	B	320	ALA	0	-0.051	-0.027	28.147	0.003	0.003	0.000	0.000	0.000
308	B	321	MET	0	0.010	-0.001	24.103	-0.005	-0.005	0.000	0.000	0.000
309	B	322	GLU	-1	-1.002	-0.982	23.166	-0.025	-0.025	0.000	0.000	0.000
310	B	323	PRO	0	0.030	0.008	21.402	0.002	0.002	0.000	0.000	0.000
311	B	324	LEU	0	0.009	-0.004	18.495	0.002	0.002	0.000	0.000	0.000
312	B	325	LYS	1	0.896	0.963	17.883	0.018	0.018	0.000	0.000	0.000
313	B	326	SER	0	-0.040	-0.016	17.533	0.005	0.005	0.000	0.000	0.000
314	B	327	ILE	0	0.046	0.034	13.941	0.017	0.017	0.000	0.000	0.000
315	B	328	GLY	0	-0.006	0.007	12.341	-0.039	-0.039	0.000	0.000	0.000
316	B	329	ASP	-1	-0.824	-0.919	9.957	-0.023	-0.023	0.000	0.000	0.000
317	B	330	HIS	1	0.849	0.914	7.872	0.131	0.131	0.000	0.000	0.000
318	B	331	ALA	0	-0.004	-0.004	8.948	-0.146	-0.146	0.000	0.000	0.000
319	B	332	VAL	0	0.009	0.020	10.326	0.057	0.057	0.000	0.000	0.000
320	B	333	ILE	0	-0.020	-0.007	12.713	0.017	0.017	0.000	0.000	0.000
321	B	334	CYS	0	-0.024	0.005	16.454	0.008	0.008	0.000	0.000	0.000
322	B	335	VAL	0	0.000	0.007	19.207	0.009	0.009	0.000	0.000	0.000
323	B	336	THR	0	0.035	0.003	22.911	0.003	0.003	0.000	0.000	0.000
324	B	337	GLY	0	-0.016	-0.013	25.743	0.006	0.006	0.000	0.000	0.000
325	B	338	ASP	-1	-0.915	-0.966	29.232	-0.105	-0.105	0.000	0.000	0.000
326	B	339	NME	0	0.007	0.060	32.132	0.004	0.004	0.000	0.000	0.000
327	B	349	ACE	0	0.012	-0.009	39.462	0.000	0.000	0.000	0.000	0.000
328	B	350	GLY	0	-0.054	-0.039	39.119	0.003	0.003	0.000	0.000	0.000
329	B	351	ASP	-1	-0.898	-0.950	35.119	-0.072	-0.072	0.000	0.000	0.000
330	B	352	PRO	0	-0.092	-0.026	32.774	-0.005	-0.005	0.000	0.000	0.000
331	B	353	VAL	0	0.009	0.015	28.702	0.005	0.005	0.000	0.000	0.000
332	B	354	PRO	0	-0.005	0.015	28.432	-0.005	-0.005	0.000	0.000	0.000
333	B	355	ILE	0	-0.058	-0.035	22.440	-0.006	-0.006	0.000	0.000	0.000
334	B	356	VAL	0	0.024	0.024	20.814	0.006	0.006	0.000	0.000	0.000
335	B	357	PHE	0	0.024	0.009	16.757	-0.016	-0.016	0.000	0.000	0.000
336	B	358	TYR	0	0.019	0.000	15.514	0.018	0.018	0.000	0.000	0.000
337	B	359	THR	0	-0.010	-0.022	10.642	-0.047	-0.047	0.000	0.000	0.000
338	B	360	ASP	-1	-0.956	-0.964	10.455	0.054	0.054	0.000	0.000	0.000
339	B	361	GLY	0	0.002	0.002	10.633	0.035	0.035	0.000	0.000	0.000
340	B	362	VAL	0	-0.083	-0.024	11.942	-0.011	-0.011	0.000	0.000	0.000
341	B	363	MET	0	-0.002	-0.009	14.154	0.035	0.035	0.000	0.000	0.000
342	B	364	ASN	0	-0.019	-0.008	17.336	-0.011	-0.011	0.000	0.000	0.000
343	B	365	ASP	-1	-0.736	-0.827	20.150	-0.097	-0.097	0.000	0.000	0.000
344	B	366	GLY	0	-0.044	-0.013	23.531	0.006	0.006	0.000	0.000	0.000
345	B	367	VAL	0	-0.013	0.007	25.302	0.005	0.005	0.000	0.000	0.000
346	B	368	HIS	0	0.025	-0.007	25.696	-0.003	-0.003	0.000	0.000	0.000
347	B	369	LEU	0	-0.055	-0.023	27.782	0.004	0.004	0.000	0.000	0.000
348	B	370	PHE	0	0.081	0.038	25.848	-0.004	-0.004	0.000	0.000	0.000
349	B	371	ASP	-1	-0.801	-0.872	28.764	-0.051	-0.051	0.000	0.000	0.000
350	B	372	GLU	-1	-0.746	-0.874	31.406	-0.065	-0.065	0.000	0.000	0.000
351	B	373	LEU	0	-0.037	-0.013	33.616	0.000	0.000	0.000	0.000	0.000
352	B	374	SER	0	-0.061	-0.077	31.192	0.000	0.000	0.000	0.000	0.000
353	B	375	SER	0	-0.010	-0.002	28.341	-0.003	-0.003	0.000	0.000	0.000
354	B	376	ALA	0	-0.032	-0.006	29.076	-0.006	-0.006	0.000	0.000	0.000
355	B	377	SER	0	-0.044	-0.011	30.818	0.002	0.002	0.000	0.000	0.000
356	B	378	GLY	0	-0.019	0.010	26.741	0.001	0.001	0.000	0.000	0.000
357	B	379	SER	0	-0.042	-0.066	23.400	-0.002	-0.002	0.000	0.000	0.000
358	B	380	LEU	0	-0.021	0.000	21.032	-0.005	-0.005	0.000	0.000	0.000
359	B	381	ARG	1	0.821	0.887	25.247	0.097	0.097	0.000	0.000	0.000
360	B	382	ILE	0	0.010	0.023	22.626	-0.003	-0.003	0.000	0.000	0.000
361	B	383	THR	0	0.009	0.013	26.103	0.014	0.014	0.000	0.000	0.000
362	B	384	SER	0	0.042	0.055	25.451	-0.015	-0.015	0.000	0.000	0.000
363	B	385	TYR	0	0.013	-0.008	24.445	-0.014	-0.014	0.000	0.000	0.000
364	B	386	ASN	0	0.021	0.011	22.407	0.004	0.004	0.000	0.000	0.000
365	B	387	VAL	0	0.001	0.004	20.109	-0.022	-0.022	0.000	0.000	0.000
366	B	388	MET	0	-0.001	0.011	17.180	-0.040	-0.040	0.000	0.000	0.000
367	B	389	ASP	-1	-0.869	-0.932	16.218	-0.358	-0.358	0.000	0.000	0.000
368	B	390	ILE	0	-0.063	-0.019	15.586	-0.047	-0.047	0.000	0.000	0.000
369	B	391	LEU	0	0.005	-0.026	14.544	-0.037	-0.037	0.000	0.000	0.000
370	B	392	MET	0	0.004	-0.004	11.709	-0.052	-0.052	0.000	0.000	0.000
371	B	393	GLN	0	-0.017	-0.002	10.580	-0.140	-0.140	0.000	0.000	0.000
372	B	394	LEU	0	-0.077	-0.047	10.574	-0.058	-0.058	0.000	0.000	0.000
373	B	395	ALA	0	-0.037	-0.013	8.443	0.049	0.049	0.000	0.000	0.000
374	B	396	GLY	-1	-0.902	-0.936	5.448	-2.939	-2.939	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:0:ACE )