FMO DATABASE

FMODB ID: YZ572

Calculation Name: 3CDD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CDD

Chain ID: A

ChEMBL ID:

UniProt ID: Q8EDP4

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	329
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4623638.206781
FMO2-HF: Nuclear repulsion	4496553.012262
FMO2-HF: Total energy	-127085.194519
FMO2-MP2: Total energy	-127457.248369

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-4.052	-2.189	0.085	-0.81	-1.138	-0.001

Interaction energy analysis for fragmet #1(A:2:SER)

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 : -0.022

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	4	GLU	-1	-0.920	-0.938	3.416	-2.591	-1.317	0.020	-0.584	-0.710	0.000
4	A	5	ILE	0	0.019	-0.004	5.816	0.528	0.528	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.049	-0.022	8.475	-0.038	-0.038	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.060	0.036	11.932	0.046	0.046	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.921	0.957	15.411	-0.083	-0.083	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.087	0.032	18.240	0.005	0.005	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.019	0.006	21.775	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	11	GLY	0	-0.055	-0.024	23.358	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.910	0.967	21.185	0.005	0.005	0.000	0.000	0.000	0.000
12	A	13	ILE	0	-0.006	-0.012	14.796	0.007	0.007	0.000	0.000	0.000	0.000
13	A	14	TYR	0	0.000	0.007	15.827	0.001	0.001	0.000	0.000	0.000	0.000
14	A	15	GLN	0	0.048	0.018	7.789	0.114	0.114	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.030	0.020	10.634	0.033	0.033	0.000	0.000	0.000	0.000
16	A	17	TRP	0	-0.078	-0.050	11.665	0.037	0.037	0.000	0.000	0.000	0.000
17	A	18	THR	0	0.065	0.031	11.530	-0.058	-0.058	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.918	0.965	13.649	0.078	0.078	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.007	0.006	9.904	0.028	0.028	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.014	0.004	13.724	0.006	0.006	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.026	-0.018	13.370	0.003	0.003	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.035	-0.014	16.633	0.016	0.016	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.923	0.973	17.738	-0.125	-0.125	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.021	-0.005	20.547	0.002	0.002	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.014	-0.018	23.971	0.000	0.000	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.962	-0.976	27.064	0.034	0.034	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.030	-0.016	26.827	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	29	MET	0	-0.012	0.005	26.928	0.005	0.005	0.000	0.000	0.000	0.000
29	A	30	SER	0	0.002	0.008	25.871	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	31	GLY	0	-0.040	0.000	22.798	0.002	0.002	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.036	0.005	21.372	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	33	PHE	0	-0.030	-0.022	17.641	0.010	0.010	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.864	-0.930	17.917	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.066	-0.024	13.869	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.874	-0.952	16.322	-0.076	-0.076	0.000	0.000	0.000	0.000
36	A	37	MET	0	-0.044	-0.016	14.779	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	38	THR	0	0.008	0.003	17.544	0.023	0.023	0.000	0.000	0.000	0.000
38	A	39	TYR	0	0.004	0.007	16.907	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.883	0.925	20.936	0.080	0.080	0.000	0.000	0.000	0.000
40	A	41	PHE	0	-0.022	-0.017	23.382	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.020	-0.011	24.601	0.005	0.005	0.000	0.000	0.000	0.000
42	A	43	GLY	0	-0.022	0.000	27.953	0.003	0.003	0.000	0.000	0.000	0.000
43	A	44	ASN	0	-0.035	-0.021	30.012	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.803	-0.907	29.694	-0.040	-0.040	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.027	0.013	27.906	0.000	0.000	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.014	-0.013	29.000	0.000	0.000	0.000	0.000	0.000	0.000
47	A	48	TYR	0	-0.078	-0.027	31.577	0.003	0.003	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.830	0.915	26.879	0.044	0.044	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.017	0.018	26.341	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	51	PHE	0	0.021	0.005	20.606	0.003	0.003	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.047	-0.009	20.413	0.004	0.004	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.974	-0.988	23.649	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	54	PRO	0	-0.024	-0.031	24.691	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.020	0.017	20.169	0.004	0.004	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.927	0.958	24.743	0.004	0.004	0.000	0.000	0.000	0.000
56	A	57	GLN	0	0.099	0.036	26.992	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	GLY	0	-0.003	-0.003	28.184	0.001	0.001	0.000	0.000	0.000	0.000
58	A	59	GLN	0	-0.074	-0.024	25.072	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.016	0.005	25.387	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	CYS	0	-0.067	-0.028	20.439	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.019	-0.013	17.197	0.008	0.008	0.000	0.000	0.000	0.000
62	A	63	VAL	0	0.046	0.025	12.834	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.843	-0.916	12.627	0.147	0.147	0.000	0.000	0.000	0.000
64	A	65	ILE	0	0.012	0.008	6.068	-0.100	-0.100	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.004	0.001	7.475	0.121	0.121	0.000	0.000	0.000	0.000
66	A	67	GLY	0	-0.048	-0.019	8.046	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.890	-0.926	11.017	0.360	0.360	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.820	0.910	12.872	-0.103	-0.103	0.000	0.000	0.000	0.000
69	A	70	VAL	0	-0.042	-0.014	11.901	0.021	0.021	0.000	0.000	0.000	0.000
70	A	71	ILE	0	0.009	-0.006	15.211	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	72	THR	0	0.009	-0.017	18.311	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.003	-0.004	21.145	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	TYR	0	0.005	0.010	23.789	0.001	0.001	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.043	-0.006	22.732	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.798	-0.868	24.966	0.011	0.011	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.905	-0.961	26.047	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	78	TRP	0	-0.003	-0.018	22.996	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	79	VAL	0	-0.017	-0.016	24.943	0.003	0.003	0.000	0.000	0.000	0.000
79	A	80	PRO	0	-0.029	0.002	25.276	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.026	-0.015	26.020	0.003	0.003	0.000	0.000	0.000	0.000
81	A	82	TYR	0	-0.008	-0.020	26.853	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.820	-0.890	28.730	-0.048	-0.048	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.893	-0.952	30.594	-0.033	-0.033	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.035	-0.015	28.275	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.052	-0.033	24.326	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.019	0.003	24.111	0.007	0.007	0.000	0.000	0.000	0.000
87	A	88	THR	0	0.008	0.013	21.512	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.041	-0.009	19.656	0.011	0.011	0.000	0.000	0.000	0.000
89	A	90	SER	0	0.057	0.014	20.442	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.041	-0.015	19.769	0.009	0.009	0.000	0.000	0.000	0.000
91	A	92	SER	0	0.065	0.032	20.775	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.034	0.019	22.759	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.756	0.865	23.210	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.769	-0.848	22.699	0.052	0.052	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.910	0.926	24.037	-0.047	-0.047	0.000	0.000	0.000	0.000
96	A	97	THR	0	-0.091	-0.072	27.048	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.027	0.014	27.997	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.842	-0.916	29.761	0.019	0.019	0.000	0.000	0.000	0.000
99	A	100	LEU	0	-0.084	-0.059	32.031	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	101	VAL	0	-0.057	-0.028	31.210	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.791	-0.870	32.649	0.012	0.012	0.000	0.000	0.000	0.000
102	A	103	CYS	0	-0.069	-0.015	35.300	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	104	SER	0	0.011	-0.008	37.998	0.001	0.001	0.000	0.000	0.000	0.000
104	A	105	ILE	0	-0.042	-0.024	40.930	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.933	-0.955	42.567	0.012	0.012	0.000	0.000	0.000	0.000
106	A	107	TYR	0	0.005	-0.009	44.889	0.001	0.001	0.000	0.000	0.000	0.000
107	A	108	PRO	0	0.052	0.025	46.631	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.088	-0.039	50.198	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.028	0.011	49.605	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	GLN	0	-0.039	-0.033	49.933	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	PHE	0	0.023	0.019	44.453	0.000	0.000	0.000	0.000	0.000	0.000
112	A	113	ASN	0	0.001	-0.013	49.292	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	114	ASN	0	-0.024	-0.028	51.067	0.000	0.000	0.000	0.000	0.000	0.000
114	A	115	GLN	0	-0.016	0.012	45.925	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	THR	0	0.049	0.022	43.378	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.052	0.020	38.053	0.000	0.000	0.000	0.000	0.000	0.000
117	A	118	THR	0	0.034	0.009	37.731	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	GLN	0	0.054	0.044	39.728	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	ILE	0	0.006	0.003	41.631	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.012	-0.001	36.614	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.898	-0.956	37.531	0.034	0.034	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.103	-0.047	38.767	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.019	-0.023	38.153	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	125	CYS	0	0.027	0.025	34.713	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.961	0.990	35.480	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	127	PRO	0	-0.047	-0.014	36.791	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	PHE	0	0.062	0.029	33.532	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	129	GLY	0	-0.041	-0.011	32.710	0.001	0.001	0.000	0.000	0.000	0.000
129	A	130	ILE	0	-0.032	-0.004	29.933	0.004	0.004	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.921	0.954	29.197	-0.054	-0.054	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.075	0.033	31.043	0.002	0.002	0.000	0.000	0.000	0.000
132	A	133	ILE	0	-0.063	-0.027	28.005	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	VAL	0	-0.006	-0.004	31.397	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	135	ASN	0	-0.020	-0.013	28.212	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.029	-0.010	32.400	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.855	-0.913	35.602	0.030	0.030	0.000	0.000	0.000	0.000
137	A	138	VAL	0	0.002	0.002	38.216	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	GLY	0	-0.010	0.000	40.668	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.929	-0.972	44.226	0.021	0.021	0.000	0.000	0.000	0.000
140	A	141	PRO	0	0.022	0.006	46.335	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	PHE	0	-0.023	-0.016	43.786	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	GLN	0	-0.041	-0.019	49.092	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.971	0.977	52.114	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.015	0.021	46.205	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	GLN	0	-0.004	-0.019	49.710	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	ILE	0	-0.020	0.008	45.494	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.923	-0.955	46.757	0.013	0.013	0.000	0.000	0.000	0.000
148	A	149	GLN	0	-0.036	-0.041	47.289	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	GLY	0	-0.005	0.000	45.457	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.748	-0.825	42.491	0.017	0.017	0.000	0.000	0.000	0.000
151	A	152	THR	0	0.045	0.024	38.020	0.001	0.001	0.000	0.000	0.000	0.000
152	A	153	PRO	0	-0.020	-0.022	36.645	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	HIS	0	0.038	0.007	33.340	0.003	0.003	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.869	-0.930	36.358	0.016	0.016	0.000	0.000	0.000	0.000
155	A	156	LEU	0	0.006	0.016	39.342	0.000	0.000	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.022	-0.018	36.351	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.020	0.006	36.562	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.776	0.853	38.151	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.020	-0.012	41.359	0.000	0.000	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.022	0.005	37.463	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.925	0.979	39.539	-0.019	-0.019	0.000	0.000	0.000	0.000
162	A	163	GLN	0	-0.103	-0.059	41.103	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	164	ARG	1	0.822	0.907	41.421	-0.024	-0.024	0.000	0.000	0.000	0.000
164	A	165	GLY	0	-0.025	0.013	40.328	0.001	0.001	0.000	0.000	0.000	0.000
165	A	166	VAL	0	-0.053	-0.021	36.328	0.002	0.002	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.023	-0.020	31.374	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.007	0.000	32.467	0.002	0.002	0.000	0.000	0.000	0.000
168	A	169	THR	0	-0.007	-0.005	26.560	0.003	0.003	0.000	0.000	0.000	0.000
169	A	170	SER	0	0.017	-0.018	24.710	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.803	-0.898	23.198	0.087	0.087	0.000	0.000	0.000	0.000
171	A	172	THR	0	-0.005	-0.007	17.580	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	173	PHE	0	-0.067	-0.031	19.116	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.016	0.021	22.493	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	175	ASN	0	-0.119	-0.063	24.777	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	176	LEU	0	0.090	0.033	27.342	0.003	0.003	0.000	0.000	0.000	0.000
176	A	177	VAL	0	-0.069	-0.022	26.667	0.001	0.001	0.000	0.000	0.000	0.000
177	A	178	ILE	0	0.023	0.014	29.959	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	179	THR	0	-0.006	-0.021	29.219	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.926	0.947	32.339	-0.040	-0.040	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.065	0.039	30.794	0.005	0.005	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.003	0.004	27.093	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.955	0.966	29.845	-0.048	-0.048	0.000	0.000	0.000	0.000
183	A	184	THR	0	-0.028	-0.013	24.035	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.852	0.907	24.698	-0.064	-0.064	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.014	0.002	19.841	0.007	0.007	0.000	0.000	0.000	0.000
186	A	187	GLY	0	-0.043	-0.016	19.363	0.018	0.018	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.047	-0.025	17.446	0.004	0.004	0.000	0.000	0.000	0.000
188	A	189	SER	0	0.020	0.010	20.356	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.008	0.010	18.964	0.015	0.015	0.000	0.000	0.000	0.000
190	A	191	ILE	0	0.022	0.011	21.269	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	192	LEU	0	0.017	0.008	21.934	0.002	0.002	0.000	0.000	0.000	0.000
192	A	193	GLY	0	-0.015	-0.010	22.501	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.975	-0.974	18.815	0.079	0.079	0.000	0.000	0.000	0.000
194	A	195	ASN	0	-0.002	-0.022	16.186	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	196	VAL	0	-0.055	-0.016	16.674	0.019	0.019	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.924	0.981	13.265	0.022	0.022	0.000	0.000	0.000	0.000
197	A	198	ALA	0	-0.010	-0.018	17.599	-0.018	-0.018	0.000	0.000	0.000	0.000
198	A	199	ALA	0	0.034	0.015	20.502	0.013	0.013	0.000	0.000	0.000	0.000
199	A	200	ARG	1	0.842	0.924	23.194	-0.022	-0.022	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.105	0.042	26.010	0.005	0.005	0.000	0.000	0.000	0.000
201	A	202	ARG	1	0.833	0.920	29.164	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	203	PHE	0	0.102	0.063	30.471	0.001	0.001	0.000	0.000	0.000	0.000
203	A	204	SER	0	-0.046	-0.023	35.381	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	205	TRP	0	0.091	0.017	38.448	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.894	0.941	39.903	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	207	GLN	0	-0.009	-0.010	38.148	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.859	0.947	39.596	-0.017	-0.017	0.000	0.000	0.000	0.000
208	A	209	PHE	0	0.007	-0.011	43.630	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.088	0.060	47.070	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.892	0.942	49.635	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	212	PHE	0	0.069	0.042	44.656	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.057	-0.027	50.438	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	ILE	0	0.046	0.034	49.114	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.913	0.940	53.231	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.078	0.033	55.375	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	ALA	0	-0.001	0.000	57.239	0.000	0.000	0.000	0.000	0.000	0.000
217	A	236	LYS	1	0.863	0.920	57.325	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	237	ALA	0	-0.019	-0.027	54.334	0.000	0.000	0.000	0.000	0.000	0.000
219	A	238	ASP	-1	-0.861	-0.912	53.908	0.010	0.010	0.000	0.000	0.000	0.000
220	A	239	VAL	0	0.005	0.008	47.614	0.000	0.000	0.000	0.000	0.000	0.000
221	A	240	THR	0	-0.034	-0.015	49.972	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	241	ASP	-1	-0.771	-0.894	44.074	0.018	0.018	0.000	0.000	0.000	0.000
223	A	242	SER	0	0.001	-0.012	46.672	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	243	GLU	-1	-0.846	-0.888	40.868	0.020	0.020	0.000	0.000	0.000	0.000
225	A	244	ILE	0	-0.084	-0.028	43.315	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	245	GLY	0	0.022	0.009	46.876	0.000	0.000	0.000	0.000	0.000	0.000
227	A	246	ARG	1	0.923	0.968	46.933	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	247	TYR	0	0.024	-0.001	51.223	0.000	0.000	0.000	0.000	0.000	0.000
229	A	248	ARG	1	0.855	0.911	45.876	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	249	PRO	0	-0.001	0.011	50.580	0.001	0.001	0.000	0.000	0.000	0.000
231	A	250	LEU	0	0.038	0.026	47.230	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	251	ILE	0	-0.045	-0.020	51.272	0.000	0.000	0.000	0.000	0.000	0.000
233	A	252	ILE	0	0.002	-0.004	47.827	0.000	0.000	0.000	0.000	0.000	0.000
234	A	253	VAL	0	-0.023	-0.001	52.085	0.000	0.000	0.000	0.000	0.000	0.000
235	A	254	ASN	0	-0.032	-0.048	48.866	0.001	0.001	0.000	0.000	0.000	0.000
236	A	255	GLU	-1	-0.874	-0.941	51.460	0.011	0.011	0.000	0.000	0.000	0.000
237	A	256	GLU	-1	-0.795	-0.874	47.549	0.015	0.015	0.000	0.000	0.000	0.000
238	A	257	VAL	0	-0.071	-0.011	52.127	0.000	0.000	0.000	0.000	0.000	0.000
239	A	258	THR	0	-0.033	-0.025	53.745	0.000	0.000	0.000	0.000	0.000	0.000
240	A	259	THR	0	0.018	0.008	55.095	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	260	ALA	0	0.038	0.026	55.876	0.000	0.000	0.000	0.000	0.000	0.000
242	A	261	GLU	-1	-0.819	-0.922	51.726	0.016	0.016	0.000	0.000	0.000	0.000
243	A	262	GLY	0	-0.002	-0.013	51.797	0.001	0.001	0.000	0.000	0.000	0.000
244	A	263	ALA	0	0.030	0.002	50.938	0.001	0.001	0.000	0.000	0.000	0.000
245	A	264	ALA	0	0.011	0.007	51.249	0.000	0.000	0.000	0.000	0.000	0.000
246	A	265	LYS	1	0.943	0.974	46.684	-0.019	-0.019	0.000	0.000	0.000	0.000
247	A	266	ARG	1	0.821	0.908	46.012	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	267	GLY	0	0.045	0.001	46.802	0.000	0.000	0.000	0.000	0.000	0.000
249	A	268	GLN	0	-0.059	-0.033	45.274	0.001	0.001	0.000	0.000	0.000	0.000
250	A	269	TRP	0	0.077	0.041	38.980	0.001	0.001	0.000	0.000	0.000	0.000
251	A	270	GLU	-1	-0.872	-0.913	42.044	0.016	0.016	0.000	0.000	0.000	0.000
252	A	271	ARG	1	0.881	0.937	42.959	-0.019	-0.019	0.000	0.000	0.000	0.000
253	A	272	GLN	0	0.076	0.024	38.426	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	273	ARG	1	0.916	0.972	38.017	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	274	SER	0	-0.072	-0.035	38.128	0.000	0.000	0.000	0.000	0.000	0.000
256	A	275	ILE	0	0.010	0.023	36.857	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	276	GLY	0	0.063	0.036	34.422	0.000	0.000	0.000	0.000	0.000	0.000
258	A	277	LYS	1	0.919	0.971	33.680	-0.015	-0.015	0.000	0.000	0.000	0.000
259	A	278	SER	0	-0.155	-0.114	35.785	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	279	ASN	0	0.008	0.003	33.103	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	280	MET	0	-0.003	0.022	27.743	0.001	0.001	0.000	0.000	0.000	0.000
262	A	281	ALA	0	0.082	0.029	27.041	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	282	GLU	-1	-0.886	-0.930	22.417	0.035	0.035	0.000	0.000	0.000	0.000
264	A	283	TYR	0	-0.019	-0.049	20.341	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	284	THR	0	-0.012	0.002	15.985	0.008	0.008	0.000	0.000	0.000	0.000
266	A	285	VAL	0	0.024	0.008	13.611	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	286	THR	0	0.001	-0.015	9.014	-0.034	-0.034	0.000	0.000	0.000	0.000
268	A	287	GLY	0	-0.024	-0.003	7.840	0.106	0.106	0.000	0.000	0.000	0.000
269	A	288	TRP	0	0.019	-0.010	8.163	-0.094	-0.094	0.000	0.000	0.000	0.000
270	A	289	ARG	1	0.735	0.817	7.281	-1.029	-1.029	0.000	0.000	0.000	0.000
271	A	290	ILE	0	-0.021	0.008	10.578	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	291	PRO	0	0.047	0.012	10.748	0.021	0.021	0.000	0.000	0.000	0.000
273	A	292	GLN	0	0.019	0.008	11.791	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	293	THR	0	-0.024	0.003	14.432	-0.015	-0.015	0.000	0.000	0.000	0.000
275	A	294	GLY	0	0.026	0.004	10.552	-0.022	-0.022	0.000	0.000	0.000	0.000
276	A	295	LYS	1	0.914	0.961	11.043	-0.179	-0.179	0.000	0.000	0.000	0.000
277	A	296	LEU	0	0.054	0.030	10.619	0.042	0.042	0.000	0.000	0.000	0.000
278	A	297	TRP	0	0.036	0.018	13.188	-0.079	-0.079	0.000	0.000	0.000	0.000
279	A	298	ASN	0	0.011	-0.011	15.941	-0.014	-0.014	0.000	0.000	0.000	0.000
280	A	299	ILE	0	0.023	0.027	19.108	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	300	ASN	0	0.007	-0.011	22.253	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	301	THR	0	-0.049	-0.029	21.890	0.004	0.004	0.000	0.000	0.000	0.000
283	A	302	LEU	0	-0.022	-0.014	24.517	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	303	VAL	0	-0.005	0.002	21.623	0.010	0.010	0.000	0.000	0.000	0.000
285	A	304	PRO	0	0.012	0.008	24.465	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	305	VAL	0	-0.017	-0.001	24.769	0.008	0.008	0.000	0.000	0.000	0.000
287	A	306	ILE	0	0.053	0.032	26.000	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	307	ASP	-1	-0.799	-0.914	26.455	0.033	0.033	0.000	0.000	0.000	0.000
289	A	308	GLU	-1	-0.902	-0.947	28.298	0.012	0.012	0.000	0.000	0.000	0.000
290	A	309	ILE	0	-0.055	-0.020	27.277	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	310	MET	0	-0.099	-0.041	26.161	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	311	GLY	0	-0.015	0.004	30.899	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	312	LEU	0	-0.075	-0.051	28.488	0.001	0.001	0.000	0.000	0.000	0.000
294	A	313	ASP	-1	-0.896	-0.951	30.560	0.035	0.035	0.000	0.000	0.000	0.000
295	A	314	GLU	-1	-0.915	-0.955	30.550	0.032	0.032	0.000	0.000	0.000	0.000
296	A	315	GLU	-1	-0.861	-0.909	28.271	0.067	0.067	0.000	0.000	0.000	0.000
297	A	316	MET	0	-0.034	-0.001	26.892	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	317	LEU	0	-0.020	-0.015	26.797	0.008	0.008	0.000	0.000	0.000	0.000
299	A	318	ILE	0	-0.004	0.004	20.027	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	319	ALA	0	0.036	0.022	24.056	0.002	0.002	0.000	0.000	0.000	0.000
301	A	320	SER	0	-0.024	-0.025	22.695	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	321	ILE	0	-0.002	0.003	16.097	0.006	0.006	0.000	0.000	0.000	0.000
303	A	322	LEU	0	-0.010	0.009	16.639	-0.008	-0.008	0.000	0.000	0.000	0.000
304	A	323	PHE	0	-0.024	-0.011	12.106	0.018	0.018	0.000	0.000	0.000	0.000
305	A	324	SER	0	-0.011	-0.012	12.536	-0.041	-0.041	0.000	0.000	0.000	0.000
306	A	325	GLU	-1	-0.781	-0.887	6.119	-0.989	-0.989	0.000	0.000	0.000	0.000
307	A	326	ASP	-1	-0.827	-0.902	10.458	-0.177	-0.177	0.000	0.000	0.000	0.000
308	A	327	ASP	-1	-0.892	-0.955	10.079	-0.387	-0.387	0.000	0.000	0.000	0.000
309	A	328	ALA	0	-0.104	-0.040	11.039	-0.045	-0.045	0.000	0.000	0.000	0.000
310	A	329	GLY	0	-0.028	-0.010	8.027	-0.023	-0.023	0.000	0.000	0.000	0.000
311	A	330	ARG	1	0.746	0.840	3.181	0.311	0.900	0.065	-0.226	-0.428	-0.001
312	A	331	LEU	0	-0.036	-0.026	8.279	0.094	0.094	0.000	0.000	0.000	0.000
313	A	332	ALA	0	0.023	0.013	11.605	0.015	0.015	0.000	0.000	0.000	0.000
314	A	333	VAL	0	-0.029	-0.012	13.981	-0.010	-0.010	0.000	0.000	0.000	0.000
315	A	334	ILE	0	0.031	0.012	16.583	0.000	0.000	0.000	0.000	0.000	0.000
316	A	335	SER	0	-0.025	0.004	19.820	-0.012	-0.012	0.000	0.000	0.000	0.000
317	A	336	VAL	0	0.000	-0.009	23.444	0.006	0.006	0.000	0.000	0.000	0.000
318	A	337	VAL	0	0.006	0.000	25.797	-0.008	-0.008	0.000	0.000	0.000	0.000
319	A	338	ARG	1	0.909	0.920	29.489	-0.026	-0.026	0.000	0.000	0.000	0.000
320	A	339	PRO	0	0.036	0.013	30.681	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	340	ASP	-1	-0.857	-0.894	32.157	0.032	0.032	0.000	0.000	0.000	0.000
322	A	341	ALA	0	-0.062	-0.035	33.152	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	342	MET	0	-0.049	-0.022	29.528	0.000	0.000	0.000	0.000	0.000	0.000
324	A	343	ASP	-1	-0.896	-0.938	34.127	0.039	0.039	0.000	0.000	0.000	0.000
325	A	344	ILE	0	-0.030	-0.027	36.960	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	345	PRO	0	-0.090	-0.043	40.224	0.000	0.000	0.000	0.000	0.000	0.000
327	A	346	ALA	0	0.043	0.021	43.309	0.000	0.000	0.000	0.000	0.000	0.000
328	A	347	GLN	0	-0.007	-0.004	44.918	0.000	0.000	0.000	0.000	0.000	0.000
329	A	348	ILE	0	-0.054	-0.005	46.787	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)