FMO DATABASE

FMODB ID: 9Y6Z2

Calculation Name: 2CKD-B-Xray310

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2CKD

Chain ID: B

ChEMBL ID:

UniProt ID: Q9CCZ4

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	299
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4352049.105037
FMO2-HF: Nuclear repulsion	4236163.394964
FMO2-HF: Total energy	-115885.710073
FMO2-MP2: Total energy	-116224.733813

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:12:ACE )

Summations of interaction energy for fragment #1(B:12: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.
2.195	3.446	-0.004	-0.574	-0.672	-0.001

Interaction energy analysis for fragmet #1(B:12:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.068 / q_NPA : 0.028

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	B	14	VAL	0	0.059	0.046	3.888	0.069	1.236	-0.004	-0.571	-0.591	-0.001
4	B	15	GLY	0	-0.007	0.010	5.151	0.325	0.409	0.000	-0.003	-0.081	0.000
5	B	16	THR	0	0.088	0.022	5.242	-0.031	-0.031	0.000	0.000	0.000	0.000
6	B	17	THR	0	0.035	0.001	7.556	-0.041	-0.041	0.000	0.000	0.000	0.000
7	B	18	ALA	0	-0.025	-0.017	9.501	-0.017	-0.017	0.000	0.000	0.000	0.000
8	B	19	VAL	0	0.010	0.007	7.621	-0.015	-0.015	0.000	0.000	0.000	0.000
9	B	20	MET	0	0.007	0.024	10.773	-0.019	-0.019	0.000	0.000	0.000	0.000
10	B	21	VAL	0	0.004	-0.003	13.356	-0.022	-0.022	0.000	0.000	0.000	0.000
11	B	22	ALA	0	-0.007	0.004	13.607	-0.016	-0.016	0.000	0.000	0.000	0.000
12	B	23	ALA	0	0.021	0.006	14.459	-0.005	-0.005	0.000	0.000	0.000	0.000
13	B	24	ALA	0	-0.002	0.011	16.109	-0.008	-0.008	0.000	0.000	0.000	0.000
14	B	25	ARG	1	0.901	0.949	15.620	0.028	0.028	0.000	0.000	0.000	0.000
15	B	26	ALA	0	-0.013	-0.020	18.234	-0.005	-0.005	0.000	0.000	0.000	0.000
16	B	27	ALA	0	-0.024	0.007	20.053	-0.001	-0.001	0.000	0.000	0.000	0.000
17	B	28	GLU	-1	-0.759	-0.879	21.841	0.025	0.025	0.000	0.000	0.000	0.000
18	B	29	THR	0	-0.062	-0.022	22.906	-0.008	-0.008	0.000	0.000	0.000	0.000
19	B	30	ASP	-1	-0.883	-0.945	24.454	0.025	0.025	0.000	0.000	0.000	0.000
20	B	31	ARG	1	0.819	0.935	26.261	-0.034	-0.034	0.000	0.000	0.000	0.000
21	B	32	PRO	0	0.015	-0.014	28.911	-0.004	-0.004	0.000	0.000	0.000	0.000
22	B	33	ASP	-1	-0.964	-0.991	32.422	0.012	0.012	0.000	0.000	0.000	0.000
23	B	34	ALA	0	-0.102	-0.024	27.882	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	35	LEU	0	-0.002	-0.004	28.235	-0.003	-0.003	0.000	0.000	0.000	0.000
25	B	36	ILE	0	-0.040	-0.014	23.412	-0.005	-0.005	0.000	0.000	0.000	0.000
26	B	37	ARG	1	0.933	0.958	25.745	-0.002	-0.002	0.000	0.000	0.000	0.000
27	B	38	ASP	-1	-0.759	-0.892	19.711	-0.047	-0.047	0.000	0.000	0.000	0.000
28	B	39	PRO	0	-0.017	-0.012	21.523	0.005	0.005	0.000	0.000	0.000	0.000
29	B	40	TYR	0	0.013	-0.006	18.845	0.003	0.003	0.000	0.000	0.000	0.000
30	B	41	ALA	0	-0.003	0.018	16.748	-0.007	-0.007	0.000	0.000	0.000	0.000
31	B	42	LYS	1	0.994	0.984	15.706	-0.039	-0.039	0.000	0.000	0.000	0.000
32	B	43	LEU	0	0.017	0.013	15.422	0.013	0.013	0.000	0.000	0.000	0.000
33	B	44	LEU	0	-0.005	0.005	12.877	-0.002	-0.002	0.000	0.000	0.000	0.000
34	B	45	VAL	0	0.008	0.035	11.126	0.000	0.000	0.000	0.000	0.000	0.000
35	B	46	THR	0	-0.022	-0.005	10.758	0.049	0.049	0.000	0.000	0.000	0.000
36	B	47	ASN	0	-0.033	-0.024	10.958	0.087	0.087	0.000	0.000	0.000	0.000
37	B	48	THR	0	-0.008	0.009	5.634	-0.088	-0.088	0.000	0.000	0.000	0.000
38	B	49	GLY	0	-0.040	-0.009	5.995	0.185	0.185	0.000	0.000	0.000	0.000
39	B	50	ALA	0	-0.018	-0.033	5.888	0.000	0.000	0.000	0.000	0.000	0.000
40	B	51	GLY	0	0.037	0.012	7.930	-0.073	-0.073	0.000	0.000	0.000	0.000
41	B	52	ALA	0	0.025	0.014	11.247	-0.022	-0.022	0.000	0.000	0.000	0.000
42	B	53	LEU	0	0.032	0.030	12.556	-0.043	-0.043	0.000	0.000	0.000	0.000
43	B	54	TRP	0	0.023	-0.001	10.422	-0.089	-0.089	0.000	0.000	0.000	0.000
44	B	55	GLU	-1	-0.925	-0.978	14.893	0.107	0.107	0.000	0.000	0.000	0.000
45	B	56	ALA	0	-0.001	0.002	16.903	-0.023	-0.023	0.000	0.000	0.000	0.000
46	B	57	MET	0	-0.029	-0.012	17.402	-0.013	-0.013	0.000	0.000	0.000	0.000
47	B	58	LEU	0	-0.005	-0.019	17.085	-0.018	-0.018	0.000	0.000	0.000	0.000
48	B	59	ASP	-1	-0.811	-0.868	20.589	0.063	0.063	0.000	0.000	0.000	0.000
49	B	60	PRO	0	0.020	-0.001	22.662	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	61	SER	0	-0.116	-0.071	26.126	-0.003	-0.003	0.000	0.000	0.000	0.000
51	B	62	MET	0	-0.051	-0.029	22.332	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	63	VAL	0	0.044	0.022	25.776	0.004	0.004	0.000	0.000	0.000	0.000
53	B	64	ALA	0	-0.013	-0.003	27.923	0.001	0.001	0.000	0.000	0.000	0.000
54	B	65	LYS	1	0.911	0.944	26.393	-0.084	-0.084	0.000	0.000	0.000	0.000
55	B	66	VAL	0	0.048	0.020	23.441	0.004	0.004	0.000	0.000	0.000	0.000
56	B	67	GLU	-1	-0.920	-0.967	26.252	0.066	0.066	0.000	0.000	0.000	0.000
57	B	68	ALA	0	-0.104	-0.040	29.540	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	69	ILE	0	-0.077	-0.016	24.078	0.000	0.000	0.000	0.000	0.000	0.000
59	B	70	ASP	-1	-0.826	-0.950	26.083	0.094	0.094	0.000	0.000	0.000	0.000
60	B	71	ALA	0	0.085	0.064	27.351	0.002	0.002	0.000	0.000	0.000	0.000
61	B	72	GLU	-1	-0.934	-0.971	27.651	0.062	0.062	0.000	0.000	0.000	0.000
62	B	73	ALA	0	-0.009	-0.004	23.379	0.002	0.002	0.000	0.000	0.000	0.000
63	B	74	ALA	0	0.002	0.002	24.246	0.003	0.003	0.000	0.000	0.000	0.000
64	B	75	ALA	0	0.048	0.026	26.243	-0.003	-0.003	0.000	0.000	0.000	0.000
65	B	76	MET	0	-0.023	-0.001	22.254	-0.003	-0.003	0.000	0.000	0.000	0.000
66	B	77	VAL	0	-0.051	-0.021	21.058	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	78	GLU	-1	-0.907	-0.932	22.640	0.041	0.041	0.000	0.000	0.000	0.000
68	B	79	HIS	0	0.087	0.046	24.855	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	80	MET	0	-0.005	0.001	18.027	-0.006	-0.006	0.000	0.000	0.000	0.000
70	B	81	ARG	1	0.896	0.957	21.990	-0.075	-0.075	0.000	0.000	0.000	0.000
71	B	82	SER	0	-0.021	-0.028	22.981	-0.011	-0.011	0.000	0.000	0.000	0.000
72	B	83	TYR	0	-0.014	-0.023	21.626	-0.008	-0.008	0.000	0.000	0.000	0.000
73	B	84	GLN	0	-0.013	-0.023	19.178	-0.019	-0.019	0.000	0.000	0.000	0.000
74	B	85	ALA	0	0.004	0.015	22.257	-0.010	-0.010	0.000	0.000	0.000	0.000
75	B	86	VAL	0	0.003	-0.006	25.075	-0.007	-0.007	0.000	0.000	0.000	0.000
76	B	87	ARG	1	0.854	0.897	17.709	0.015	0.015	0.000	0.000	0.000	0.000
77	B	88	THR	0	-0.058	-0.013	22.114	-0.010	-0.010	0.000	0.000	0.000	0.000
78	B	89	ASN	0	0.026	-0.006	24.290	-0.008	-0.008	0.000	0.000	0.000	0.000
79	B	90	PHE	0	-0.013	0.001	27.781	-0.004	-0.004	0.000	0.000	0.000	0.000
80	B	91	PHE	0	0.018	-0.020	23.427	-0.003	-0.003	0.000	0.000	0.000	0.000
81	B	92	ASP	-1	-0.764	-0.843	25.708	-0.040	-0.040	0.000	0.000	0.000	0.000
82	B	93	THR	0	0.022	0.022	28.064	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	94	TYR	0	-0.080	-0.032	28.372	0.001	0.001	0.000	0.000	0.000	0.000
84	B	95	PHE	0	0.039	0.006	25.176	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	96	ASN	0	0.025	0.000	30.405	0.002	0.002	0.000	0.000	0.000	0.000
86	B	97	ASN	0	0.029	-0.001	33.184	0.002	0.002	0.000	0.000	0.000	0.000
87	B	98	ALA	0	-0.056	-0.023	32.631	0.000	0.000	0.000	0.000	0.000	0.000
88	B	99	VAL	0	-0.012	0.012	32.641	0.000	0.000	0.000	0.000	0.000	0.000
89	B	100	ILE	0	0.014	0.023	35.334	0.000	0.000	0.000	0.000	0.000	0.000
90	B	101	ASP	-1	-0.843	-0.884	38.224	-0.026	-0.026	0.000	0.000	0.000	0.000
91	B	102	GLY	0	-0.019	-0.032	38.761	0.000	0.000	0.000	0.000	0.000	0.000
92	B	103	ILE	0	-0.081	-0.036	33.387	-0.002	-0.002	0.000	0.000	0.000	0.000
93	B	104	ARG	1	0.855	0.910	34.356	0.042	0.042	0.000	0.000	0.000	0.000
94	B	105	GLN	0	0.047	0.034	30.674	-0.008	-0.008	0.000	0.000	0.000	0.000
95	B	106	PHE	0	-0.010	0.001	27.550	0.004	0.004	0.000	0.000	0.000	0.000
96	B	107	VAL	0	0.018	0.024	24.246	-0.008	-0.008	0.000	0.000	0.000	0.000
97	B	108	ILE	0	-0.021	-0.022	20.097	0.010	0.010	0.000	0.000	0.000	0.000
98	B	109	LEU	0	-0.039	-0.028	20.454	-0.018	-0.018	0.000	0.000	0.000	0.000
99	B	110	ALA	0	-0.004	0.007	15.682	0.008	0.008	0.000	0.000	0.000	0.000
100	B	111	SER	0	-0.014	-0.015	16.404	0.016	0.016	0.000	0.000	0.000	0.000
101	B	112	GLY	0	0.064	0.018	12.642	0.025	0.025	0.000	0.000	0.000	0.000
102	B	113	LEU	0	-0.082	-0.063	10.300	-0.021	-0.021	0.000	0.000	0.000	0.000
103	B	114	ASP	-1	-0.791	-0.868	14.114	-0.060	-0.060	0.000	0.000	0.000	0.000
104	B	115	SER	0	0.040	-0.015	17.919	-0.017	-0.017	0.000	0.000	0.000	0.000
105	B	116	ARG	1	0.814	0.894	19.883	0.063	0.063	0.000	0.000	0.000	0.000
106	B	117	ALA	0	-0.031	-0.022	22.136	0.006	0.006	0.000	0.000	0.000	0.000
107	B	118	TYR	0	-0.035	-0.037	19.346	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	119	ARG	1	0.789	0.895	21.863	0.048	0.048	0.000	0.000	0.000	0.000
109	B	120	LEU	0	-0.031	0.011	25.341	0.007	0.007	0.000	0.000	0.000	0.000
110	B	121	ASP	-1	-0.916	-0.950	28.074	-0.038	-0.038	0.000	0.000	0.000	0.000
111	B	122	TRP	0	-0.055	-0.031	26.429	0.002	0.002	0.000	0.000	0.000	0.000
112	B	123	PRO	0	0.001	0.011	32.158	0.001	0.001	0.000	0.000	0.000	0.000
113	B	124	THR	0	0.027	0.017	34.505	-0.003	-0.003	0.000	0.000	0.000	0.000
114	B	125	GLY	0	-0.018	-0.012	34.917	0.002	0.002	0.000	0.000	0.000	0.000
115	B	126	THR	0	-0.066	-0.051	30.435	0.000	0.000	0.000	0.000	0.000	0.000
116	B	127	THR	0	-0.018	0.005	29.467	-0.003	-0.003	0.000	0.000	0.000	0.000
117	B	128	VAL	0	0.011	0.005	24.166	0.003	0.003	0.000	0.000	0.000	0.000
118	B	129	TYR	0	-0.004	-0.006	24.368	-0.011	-0.011	0.000	0.000	0.000	0.000
119	B	130	GLU	-1	-0.737	-0.828	18.353	-0.177	-0.177	0.000	0.000	0.000	0.000
120	B	131	ILE	0	0.027	0.016	18.961	-0.014	-0.014	0.000	0.000	0.000	0.000
121	B	132	ASP	-1	-0.811	-0.891	13.287	-0.349	-0.349	0.000	0.000	0.000	0.000
122	B	133	GLN	0	0.012	-0.011	9.503	0.070	0.070	0.000	0.000	0.000	0.000
123	B	134	PRO	0	0.014	0.000	12.726	-0.038	-0.038	0.000	0.000	0.000	0.000
124	B	135	LYS	1	0.948	0.967	7.162	1.210	1.210	0.000	0.000	0.000	0.000
125	B	136	VAL	0	0.016	0.026	8.701	-0.076	-0.076	0.000	0.000	0.000	0.000
126	B	137	LEU	0	0.002	0.001	10.355	0.076	0.076	0.000	0.000	0.000	0.000
127	B	138	ALA	0	0.043	0.024	12.312	0.043	0.043	0.000	0.000	0.000	0.000
128	B	139	TYR	0	-0.039	-0.004	8.958	0.019	0.019	0.000	0.000	0.000	0.000
129	B	140	LYS	1	0.819	0.931	11.078	0.293	0.293	0.000	0.000	0.000	0.000
130	B	141	SER	0	-0.051	-0.034	13.558	0.039	0.039	0.000	0.000	0.000	0.000
131	B	142	THR	0	-0.019	-0.029	13.861	0.035	0.035	0.000	0.000	0.000	0.000
132	B	143	THR	0	0.013	0.004	12.536	0.036	0.036	0.000	0.000	0.000	0.000
133	B	144	LEU	0	-0.055	-0.032	15.025	0.033	0.033	0.000	0.000	0.000	0.000
134	B	145	ALA	0	0.030	0.015	18.165	0.019	0.019	0.000	0.000	0.000	0.000
135	B	146	GLU	-1	-0.997	-0.986	16.182	-0.135	-0.135	0.000	0.000	0.000	0.000
136	B	147	HIS	0	-0.103	-0.049	16.573	0.031	0.031	0.000	0.000	0.000	0.000
137	B	148	GLY	0	-0.028	-0.010	20.750	0.010	0.010	0.000	0.000	0.000	0.000
138	B	149	VAL	0	-0.036	-0.001	21.117	0.007	0.007	0.000	0.000	0.000	0.000
139	B	150	THR	0	-0.018	-0.018	22.162	-0.012	-0.012	0.000	0.000	0.000	0.000
140	B	151	PRO	0	-0.019	-0.022	23.056	0.004	0.004	0.000	0.000	0.000	0.000
141	B	152	THR	0	0.024	0.021	25.062	0.002	0.002	0.000	0.000	0.000	0.000
142	B	153	ALA	0	-0.015	-0.014	27.331	0.006	0.006	0.000	0.000	0.000	0.000
143	B	154	ASP	-1	-0.875	-0.906	27.517	-0.094	-0.094	0.000	0.000	0.000	0.000
144	B	155	ARG	1	0.808	0.871	17.869	0.181	0.181	0.000	0.000	0.000	0.000
145	B	156	ARG	1	0.768	0.863	24.188	0.089	0.089	0.000	0.000	0.000	0.000
146	B	157	GLU	-1	-0.843	-0.916	18.086	-0.250	-0.250	0.000	0.000	0.000	0.000
147	B	158	VAL	0	-0.005	-0.019	20.243	0.011	0.011	0.000	0.000	0.000	0.000
148	B	159	PRO	0	-0.003	-0.003	17.178	-0.017	-0.017	0.000	0.000	0.000	0.000
149	B	160	ILE	0	-0.057	-0.033	17.547	-0.006	-0.006	0.000	0.000	0.000	0.000
150	B	161	ASP	-1	-0.799	-0.905	15.054	-0.276	-0.276	0.000	0.000	0.000	0.000
151	B	162	LEU	0	0.039	0.011	16.350	0.035	0.035	0.000	0.000	0.000	0.000
152	B	163	ARG	1	0.857	0.947	16.656	0.146	0.146	0.000	0.000	0.000	0.000
153	B	164	GLN	0	-0.052	-0.032	17.799	-0.007	-0.007	0.000	0.000	0.000	0.000
154	B	165	ASP	-1	-0.862	-0.946	20.886	-0.102	-0.102	0.000	0.000	0.000	0.000
155	B	166	TRP	0	0.025	0.012	21.457	-0.002	-0.002	0.000	0.000	0.000	0.000
156	B	167	PRO	0	0.042	0.027	23.369	0.001	0.001	0.000	0.000	0.000	0.000
157	B	168	PRO	0	-0.060	-0.033	26.465	0.004	0.004	0.000	0.000	0.000	0.000
158	B	169	ALA	0	0.005	0.001	23.250	0.001	0.001	0.000	0.000	0.000	0.000
159	B	170	LEU	0	-0.001	0.011	25.028	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	171	ARG	1	0.951	0.961	26.100	0.085	0.085	0.000	0.000	0.000	0.000
161	B	172	SER	0	-0.065	-0.028	27.292	0.003	0.003	0.000	0.000	0.000	0.000
162	B	173	ALA	0	0.015	0.030	25.316	0.000	0.000	0.000	0.000	0.000	0.000
163	B	174	GLY	0	-0.046	-0.042	27.443	0.003	0.003	0.000	0.000	0.000	0.000
164	B	175	PHE	0	0.006	0.038	28.800	0.006	0.006	0.000	0.000	0.000	0.000
165	B	176	ASP	-1	-0.756	-0.879	30.725	-0.055	-0.055	0.000	0.000	0.000	0.000
166	B	177	PRO	0	-0.085	-0.050	33.275	0.003	0.003	0.000	0.000	0.000	0.000
167	B	178	SER	0	-0.107	-0.056	34.937	0.004	0.004	0.000	0.000	0.000	0.000
168	B	179	ALA	0	-0.017	0.000	35.526	0.004	0.004	0.000	0.000	0.000	0.000
169	B	180	ARG	1	0.841	0.918	35.452	0.035	0.035	0.000	0.000	0.000	0.000
170	B	181	THR	0	0.043	0.016	29.820	-0.003	-0.003	0.000	0.000	0.000	0.000
171	B	182	ALA	0	-0.037	-0.006	30.321	0.005	0.005	0.000	0.000	0.000	0.000
172	B	183	TRP	0	0.006	-0.025	26.095	-0.008	-0.008	0.000	0.000	0.000	0.000
173	B	184	LEU	0	0.006	0.016	22.863	0.009	0.009	0.000	0.000	0.000	0.000
174	B	185	ALA	0	0.010	0.003	21.934	-0.012	-0.012	0.000	0.000	0.000	0.000
175	B	186	GLU	-1	-0.776	-0.870	19.332	-0.037	-0.037	0.000	0.000	0.000	0.000
176	B	187	GLY	0	-0.004	-0.003	17.718	-0.012	-0.012	0.000	0.000	0.000	0.000
177	B	188	LEU	0	0.012	-0.008	16.635	-0.014	-0.014	0.000	0.000	0.000	0.000
178	B	189	LEU	0	0.007	-0.011	18.588	-0.003	-0.003	0.000	0.000	0.000	0.000
179	B	190	MET	0	0.034	0.011	17.111	-0.004	-0.004	0.000	0.000	0.000	0.000
180	B	191	TYR	0	-0.041	0.004	13.843	0.017	0.017	0.000	0.000	0.000	0.000
181	B	192	LEU	0	-0.036	-0.018	17.282	-0.019	-0.019	0.000	0.000	0.000	0.000
182	B	193	PRO	0	0.026	0.023	20.046	0.012	0.012	0.000	0.000	0.000	0.000
183	B	194	ALA	0	0.085	0.048	22.900	-0.005	-0.005	0.000	0.000	0.000	0.000
184	B	195	THR	0	0.021	0.008	26.392	-0.005	-0.005	0.000	0.000	0.000	0.000
185	B	196	ALA	0	0.011	-0.005	22.666	-0.003	-0.003	0.000	0.000	0.000	0.000
186	B	197	GLN	0	0.029	0.034	24.498	-0.006	-0.006	0.000	0.000	0.000	0.000
187	B	198	ASP	-1	-0.914	-0.963	25.743	-0.040	-0.040	0.000	0.000	0.000	0.000
188	B	199	GLY	0	-0.029	-0.024	27.149	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	200	LEU	0	0.033	0.026	22.559	-0.002	-0.002	0.000	0.000	0.000	0.000
190	B	201	PHE	0	0.027	-0.009	25.963	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	202	THR	0	-0.053	-0.024	29.088	0.004	0.004	0.000	0.000	0.000	0.000
192	B	203	GLU	-1	-0.938	-0.975	26.136	-0.092	-0.092	0.000	0.000	0.000	0.000
193	B	204	ILE	0	0.002	0.013	25.867	0.000	0.000	0.000	0.000	0.000	0.000
194	B	205	GLY	0	-0.052	-0.021	29.796	0.003	0.003	0.000	0.000	0.000	0.000
195	B	206	GLY	0	-0.031	-0.007	32.903	0.003	0.003	0.000	0.000	0.000	0.000
196	B	207	LEU	0	-0.060	-0.022	28.829	0.000	0.000	0.000	0.000	0.000	0.000
197	B	208	SER	0	-0.017	-0.028	32.261	0.000	0.000	0.000	0.000	0.000	0.000
198	B	209	ALA	0	0.050	0.041	34.462	0.004	0.004	0.000	0.000	0.000	0.000
199	B	210	VAL	0	0.056	0.034	37.426	0.000	0.000	0.000	0.000	0.000	0.000
200	B	211	GLY	0	-0.044	-0.019	39.249	0.000	0.000	0.000	0.000	0.000	0.000
201	B	212	SER	0	-0.083	-0.062	33.635	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	213	ARG	1	0.826	0.880	32.835	0.037	0.037	0.000	0.000	0.000	0.000
203	B	214	ILE	0	0.009	0.017	27.458	-0.006	-0.006	0.000	0.000	0.000	0.000
204	B	215	ALA	0	-0.008	0.000	27.789	0.006	0.006	0.000	0.000	0.000	0.000
205	B	216	VAL	0	0.005	-0.010	24.937	-0.007	-0.007	0.000	0.000	0.000	0.000
206	B	217	GLU	-1	-0.763	-0.849	20.950	-0.009	-0.009	0.000	0.000	0.000	0.000
207	B	218	THR	0	-0.035	-0.028	23.817	-0.005	-0.005	0.000	0.000	0.000	0.000
208	B	219	SER	0	-0.036	-0.021	22.598	0.002	0.002	0.000	0.000	0.000	0.000
209	B	220	PRO	0	0.015	0.027	23.042	-0.002	-0.002	0.000	0.000	0.000	0.000
210	B	221	LEU	0	0.053	0.038	25.162	0.001	0.001	0.000	0.000	0.000	0.000
211	B	222	HIS	0	-0.006	0.000	26.781	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	223	GLY	0	-0.013	-0.019	23.235	0.006	0.006	0.000	0.000	0.000	0.000
213	B	224	ASP	-1	-0.972	-1.011	20.866	0.052	0.052	0.000	0.000	0.000	0.000
214	B	225	GLU	-1	-0.837	-0.935	21.228	0.058	0.058	0.000	0.000	0.000	0.000
215	B	226	TRP	0	-0.005	0.002	21.124	0.010	0.010	0.000	0.000	0.000	0.000
216	B	227	ARG	1	0.822	0.884	13.418	-0.066	-0.066	0.000	0.000	0.000	0.000
217	B	228	GLU	-1	-0.857	-0.933	18.643	0.094	0.094	0.000	0.000	0.000	0.000
218	B	229	GLN	0	-0.002	0.006	19.948	0.015	0.015	0.000	0.000	0.000	0.000
219	B	230	MET	0	-0.046	-0.023	17.871	0.013	0.013	0.000	0.000	0.000	0.000
220	B	231	GLN	0	0.012	0.007	15.102	0.007	0.007	0.000	0.000	0.000	0.000
221	B	232	LEU	0	0.001	0.023	17.424	0.016	0.016	0.000	0.000	0.000	0.000
222	B	233	ARG	1	0.874	0.933	20.645	-0.086	-0.086	0.000	0.000	0.000	0.000
223	B	234	PHE	0	0.029	-0.022	16.240	0.003	0.003	0.000	0.000	0.000	0.000
224	B	235	ARG	1	0.967	0.971	16.230	-0.216	-0.216	0.000	0.000	0.000	0.000
225	B	236	ARG	1	0.943	0.988	18.096	-0.112	-0.112	0.000	0.000	0.000	0.000
226	B	237	VAL	0	0.022	0.011	19.983	-0.006	-0.006	0.000	0.000	0.000	0.000
227	B	238	SER	0	0.038	0.011	16.230	-0.001	-0.001	0.000	0.000	0.000	0.000
228	B	239	ASP	-1	-0.932	-0.956	18.312	0.243	0.243	0.000	0.000	0.000	0.000
229	B	240	ALA	0	-0.027	-0.007	20.064	-0.012	-0.012	0.000	0.000	0.000	0.000
230	B	241	LEU	0	-0.131	-0.072	19.888	-0.011	-0.011	0.000	0.000	0.000	0.000
231	B	242	GLY	0	0.003	0.005	20.226	0.005	0.005	0.000	0.000	0.000	0.000
232	B	243	PHE	0	-0.040	-0.029	14.235	0.013	0.013	0.000	0.000	0.000	0.000
233	B	244	GLU	-1	-0.984	-0.990	14.856	0.313	0.313	0.000	0.000	0.000	0.000
234	B	245	GLN	0	-0.080	-0.046	7.770	0.078	0.078	0.000	0.000	0.000	0.000
235	B	246	ALA	0	0.021	0.008	11.268	-0.012	-0.012	0.000	0.000	0.000	0.000
236	B	247	VAL	0	0.016	0.012	9.916	0.122	0.122	0.000	0.000	0.000	0.000
237	B	248	ASP	-1	-0.948	-0.971	8.314	0.488	0.488	0.000	0.000	0.000	0.000
238	B	249	VAL	0	-0.061	-0.027	9.234	-0.007	-0.007	0.000	0.000	0.000	0.000
239	B	250	GLN	0	0.027	0.025	9.325	0.037	0.037	0.000	0.000	0.000	0.000
240	B	251	GLU	-1	-0.860	-0.907	11.558	0.074	0.074	0.000	0.000	0.000	0.000
241	B	252	LEU	0	0.029	-0.003	15.170	-0.024	-0.024	0.000	0.000	0.000	0.000
242	B	253	ILE	0	-0.028	0.020	14.570	-0.022	-0.022	0.000	0.000	0.000	0.000
243	B	254	TYR	0	-0.101	-0.062	17.544	-0.010	-0.010	0.000	0.000	0.000	0.000
244	B	255	HIS	0	0.066	0.038	21.441	-0.006	-0.006	0.000	0.000	0.000	0.000
245	B	256	ASP	-1	-0.912	-0.974	24.467	-0.015	-0.015	0.000	0.000	0.000	0.000
246	B	257	GLU	-1	-0.959	-0.987	27.458	-0.002	-0.002	0.000	0.000	0.000	0.000
247	B	258	ASN	0	0.023	0.009	30.540	-0.002	-0.002	0.000	0.000	0.000	0.000
248	B	259	ARG	1	0.792	0.904	22.488	0.025	0.025	0.000	0.000	0.000	0.000
249	B	260	ALA	0	-0.049	-0.009	29.558	0.002	0.002	0.000	0.000	0.000	0.000
250	B	261	VAL	0	0.092	0.038	30.176	-0.002	-0.002	0.000	0.000	0.000	0.000
251	B	262	VAL	0	0.029	0.001	27.827	-0.002	-0.002	0.000	0.000	0.000	0.000
252	B	263	ALA	0	0.037	0.013	31.206	-0.002	-0.002	0.000	0.000	0.000	0.000
253	B	264	ASP	-1	-0.887	-0.947	34.365	-0.016	-0.016	0.000	0.000	0.000	0.000
254	B	265	TRP	0	0.021	0.010	32.808	-0.001	-0.001	0.000	0.000	0.000	0.000
255	B	266	LEU	0	0.012	0.009	31.161	-0.001	-0.001	0.000	0.000	0.000	0.000
256	B	267	ASN	0	0.046	0.012	34.834	-0.002	-0.002	0.000	0.000	0.000	0.000
257	B	268	ARG	1	0.859	0.952	37.780	0.019	0.019	0.000	0.000	0.000	0.000
258	B	269	HIS	1	0.830	0.911	36.036	0.033	0.033	0.000	0.000	0.000	0.000
259	B	270	GLY	0	0.009	0.033	37.001	-0.003	-0.003	0.000	0.000	0.000	0.000
260	B	271	TRP	0	0.031	-0.010	32.546	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	272	ARG	1	0.945	0.983	37.998	0.021	0.021	0.000	0.000	0.000	0.000
262	B	273	ALA	0	-0.020	-0.025	34.644	-0.002	-0.002	0.000	0.000	0.000	0.000
263	B	274	THR	0	-0.048	-0.024	35.396	0.003	0.003	0.000	0.000	0.000	0.000
264	B	275	ALA	0	0.031	0.009	33.251	-0.003	-0.003	0.000	0.000	0.000	0.000
265	B	276	GLN	0	-0.023	-0.005	32.654	0.002	0.002	0.000	0.000	0.000	0.000
266	B	277	SER	0	0.041	0.035	31.542	0.000	0.000	0.000	0.000	0.000	0.000
267	B	278	ALA	0	0.057	0.027	27.672	0.000	0.000	0.000	0.000	0.000	0.000
268	B	279	PRO	0	0.063	0.016	29.675	0.001	0.001	0.000	0.000	0.000	0.000
269	B	280	ASP	-1	-0.856	-0.935	31.903	0.006	0.006	0.000	0.000	0.000	0.000
270	B	281	GLU	-1	-0.822	-0.900	30.602	-0.004	-0.004	0.000	0.000	0.000	0.000
271	B	282	MET	0	-0.054	-0.021	27.899	0.000	0.000	0.000	0.000	0.000	0.000
272	B	283	ARG	1	0.897	0.950	31.783	-0.011	-0.011	0.000	0.000	0.000	0.000
273	B	284	ARG	1	0.783	0.894	33.921	0.003	0.003	0.000	0.000	0.000	0.000
274	B	285	VAL	0	-0.091	-0.045	31.525	-0.001	-0.001	0.000	0.000	0.000	0.000
275	B	286	GLY	0	0.000	0.006	34.758	0.001	0.001	0.000	0.000	0.000	0.000
276	B	287	ARG	1	0.755	0.838	27.396	-0.026	-0.026	0.000	0.000	0.000	0.000
277	B	288	TRP	0	-0.019	0.001	29.600	0.003	0.003	0.000	0.000	0.000	0.000
278	B	289	GLY	0	0.041	0.019	31.861	-0.001	-0.001	0.000	0.000	0.000	0.000
279	B	290	ASP	-1	-0.976	-0.992	32.209	0.027	0.027	0.000	0.000	0.000	0.000
280	B	291	GLY	0	0.015	0.008	33.811	0.000	0.000	0.000	0.000	0.000	0.000
281	B	292	VAL	0	-0.042	-0.011	27.185	0.005	0.005	0.000	0.000	0.000	0.000
282	B	293	PRO	0	-0.001	-0.009	27.155	-0.004	-0.004	0.000	0.000	0.000	0.000
283	B	294	MET	0	0.036	0.008	26.171	0.000	0.000	0.000	0.000	0.000	0.000
284	B	295	ALA	0	-0.026	-0.001	30.151	-0.004	-0.004	0.000	0.000	0.000	0.000
285	B	296	ASP	-1	-0.941	-0.968	32.012	0.027	0.027	0.000	0.000	0.000	0.000
286	B	297	ASP	-1	-0.859	-0.929	30.253	0.022	0.022	0.000	0.000	0.000	0.000
287	B	298	LYS	1	0.894	0.921	31.290	-0.010	-0.010	0.000	0.000	0.000	0.000
288	B	299	ASP	-1	-0.854	-0.929	30.216	0.006	0.006	0.000	0.000	0.000	0.000
289	B	300	ALA	0	-0.038	0.006	26.952	-0.001	-0.001	0.000	0.000	0.000	0.000
290	B	301	PHE	0	-0.051	-0.040	25.938	0.002	0.002	0.000	0.000	0.000	0.000
291	B	302	ALA	0	-0.005	0.011	24.321	-0.004	-0.004	0.000	0.000	0.000	0.000
292	B	303	GLU	-1	-0.942	-0.980	26.402	-0.004	-0.004	0.000	0.000	0.000	0.000
293	B	304	PHE	0	-0.018	0.000	25.243	-0.004	-0.004	0.000	0.000	0.000	0.000
294	B	305	VAL	0	0.000	-0.009	28.836	0.002	0.002	0.000	0.000	0.000	0.000
295	B	306	THR	0	-0.029	-0.005	30.070	-0.005	-0.005	0.000	0.000	0.000	0.000
296	B	307	ALA	0	0.011	0.000	32.729	0.003	0.003	0.000	0.000	0.000	0.000
297	B	308	HIS	0	-0.051	-0.023	34.426	-0.002	-0.002	0.000	0.000	0.000	0.000
298	B	309	ARG	1	0.872	0.959	35.965	0.044	0.044	0.000	0.000	0.000	0.000
299	B	310	LEU	-1	-0.883	-0.947	37.762	-0.031	-0.031	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:12:ACE )