FMO DATABASE

FMODB ID: 53K1Z

Calculation Name: 5DSE-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DSE

Chain ID: D

ChEMBL ID:

UniProt ID: Q9BYI3

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	281
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3765368.049547
FMO2-HF: Nuclear repulsion	3653944.729808
FMO2-HF: Total energy	-111423.319739
FMO2-MP2: Total energy	-111745.514416

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(D:7:GLY)

Summations of interaction energy for fragment #1(D:7:GLY)

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.
-20.912	-18.292	10.226	-6.804	-6.042	-0.056

Interaction energy analysis for fragmet #1(D:7:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.016

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	D	9	VAL	0	0.005	0.000	3.480	-2.841	-0.783	0.036	-1.050	-1.044	0.006
4	D	10	GLU	-1	-0.857	-0.930	1.936	-16.584	-16.591	10.185	-5.607	-4.571	-0.062
5	D	11	GLU	-1	-0.915	-0.955	4.206	-1.509	-1.148	0.000	-0.085	-0.276	0.000
6	D	12	TRP	0	0.051	0.023	6.336	0.536	0.536	0.000	0.000	0.000	0.000
7	D	13	LEU	0	-0.057	-0.028	6.354	0.057	0.057	0.000	0.000	0.000	0.000
8	D	14	SER	0	-0.081	-0.046	8.293	0.089	0.089	0.000	0.000	0.000	0.000
9	D	15	GLU	-1	-0.910	-0.974	10.149	-0.227	-0.227	0.000	0.000	0.000	0.000
10	D	16	PHE	0	-0.066	-0.032	11.968	0.084	0.084	0.000	0.000	0.000	0.000
11	D	17	LYS	1	0.887	0.958	10.588	0.517	0.517	0.000	0.000	0.000	0.000
12	D	18	THR	0	-0.024	-0.038	14.152	0.050	0.050	0.000	0.000	0.000	0.000
13	D	19	LEU	0	-0.058	-0.026	14.432	-0.086	-0.086	0.000	0.000	0.000	0.000
14	D	20	PRO	0	-0.042	-0.008	12.040	0.035	0.035	0.000	0.000	0.000	0.000
15	D	21	GLU	-1	-0.860	-0.904	15.330	-0.199	-0.199	0.000	0.000	0.000	0.000
16	D	22	THR	0	0.021	0.008	16.733	0.014	0.014	0.000	0.000	0.000	0.000
17	D	23	SER	0	-0.032	-0.010	19.212	0.021	0.021	0.000	0.000	0.000	0.000
18	D	24	LEU	0	0.024	0.005	21.021	0.009	0.009	0.000	0.000	0.000	0.000
19	D	25	PRO	0	0.095	0.042	22.266	0.010	0.010	0.000	0.000	0.000	0.000
20	D	26	ASN	0	-0.052	-0.041	21.736	0.021	0.021	0.000	0.000	0.000	0.000
21	D	27	TYR	0	-0.018	0.004	13.021	0.036	0.036	0.000	0.000	0.000	0.000
22	D	28	ALA	0	0.030	0.021	18.416	0.025	0.025	0.000	0.000	0.000	0.000
23	D	29	THR	0	-0.019	0.010	20.769	0.019	0.019	0.000	0.000	0.000	0.000
24	D	30	ASN	0	-0.026	-0.016	18.062	-0.007	-0.007	0.000	0.000	0.000	0.000
25	D	31	LEU	0	-0.003	-0.011	20.937	0.013	0.013	0.000	0.000	0.000	0.000
26	D	32	LYS	1	0.912	0.957	15.023	0.040	0.040	0.000	0.000	0.000	0.000
27	D	33	ASP	-1	-0.818	-0.886	15.204	0.272	0.272	0.000	0.000	0.000	0.000
28	D	34	LYS	1	0.924	0.947	12.764	-0.120	-0.120	0.000	0.000	0.000	0.000
29	D	35	SER	0	0.013	-0.007	12.787	0.115	0.115	0.000	0.000	0.000	0.000
30	D	36	SER	0	0.002	-0.001	8.370	0.097	0.097	0.000	0.000	0.000	0.000
31	D	37	LEU	0	0.061	0.047	7.970	0.431	0.431	0.000	0.000	0.000	0.000
32	D	38	VAL	0	0.048	0.030	9.298	0.218	0.218	0.000	0.000	0.000	0.000
33	D	39	SER	0	-0.040	-0.024	10.738	-0.012	-0.012	0.000	0.000	0.000	0.000
34	D	40	SER	0	-0.067	-0.052	6.105	0.082	0.082	0.000	0.000	0.000	0.000
35	D	41	LEU	0	0.045	0.026	8.249	0.109	0.109	0.000	0.000	0.000	0.000
36	D	42	TYR	0	0.000	-0.005	9.823	-0.164	-0.164	0.000	0.000	0.000	0.000
37	D	43	LYS	1	0.918	0.953	9.302	-1.351	-1.351	0.000	0.000	0.000	0.000
38	D	44	VAL	0	0.007	0.010	7.172	-0.083	-0.083	0.000	0.000	0.000	0.000
39	D	45	ILE	0	-0.019	0.001	10.045	-0.218	-0.218	0.000	0.000	0.000	0.000
40	D	46	GLN	0	-0.080	-0.038	13.688	-0.049	-0.049	0.000	0.000	0.000	0.000
41	D	47	GLU	-1	-0.942	-0.953	10.238	0.735	0.735	0.000	0.000	0.000	0.000
42	D	48	PRO	0	0.006	0.001	13.634	0.002	0.002	0.000	0.000	0.000	0.000
43	D	49	GLN	0	-0.078	-0.049	14.322	-0.047	-0.047	0.000	0.000	0.000	0.000
44	D	50	SER	0	0.055	0.019	8.941	0.016	0.016	0.000	0.000	0.000	0.000
45	D	51	GLU	-1	-0.937	-0.964	7.764	-0.592	-0.592	0.000	0.000	0.000	0.000
46	D	52	LEU	0	0.009	-0.001	3.696	-0.084	0.124	0.005	-0.062	-0.151	0.000
47	D	53	LEU	0	0.011	0.003	7.847	0.021	0.021	0.000	0.000	0.000	0.000
48	D	54	GLU	-1	-0.852	-0.933	11.355	-0.050	-0.050	0.000	0.000	0.000	0.000
49	D	55	PRO	0	-0.016	-0.006	8.926	0.001	0.001	0.000	0.000	0.000	0.000
50	D	56	VAL	0	0.037	0.021	8.505	0.005	0.005	0.000	0.000	0.000	0.000
51	D	57	CYS	0	-0.044	-0.025	11.157	-0.019	-0.019	0.000	0.000	0.000	0.000
52	D	58	HIS	0	-0.031	-0.022	14.445	-0.028	-0.028	0.000	0.000	0.000	0.000
53	D	59	GLN	0	-0.001	0.006	11.300	-0.080	-0.080	0.000	0.000	0.000	0.000
54	D	60	LEU	0	-0.008	0.003	13.952	-0.006	-0.006	0.000	0.000	0.000	0.000
55	D	61	PHE	0	0.001	-0.008	16.288	-0.015	-0.015	0.000	0.000	0.000	0.000
56	D	62	GLU	-1	-0.841	-0.909	17.629	-0.037	-0.037	0.000	0.000	0.000	0.000
57	D	63	PHE	0	-0.042	-0.031	14.641	-0.001	-0.001	0.000	0.000	0.000	0.000
58	D	64	TYR	0	-0.070	-0.064	19.275	0.000	0.000	0.000	0.000	0.000	0.000
59	D	65	ARG	1	0.827	0.915	21.974	0.017	0.017	0.000	0.000	0.000	0.000
60	D	66	SER	0	-0.071	-0.029	22.258	-0.011	-0.011	0.000	0.000	0.000	0.000
61	D	67	GLY	0	0.053	0.014	24.194	0.008	0.008	0.000	0.000	0.000	0.000
62	D	68	GLU	-1	-0.922	-0.970	23.595	0.007	0.007	0.000	0.000	0.000	0.000
63	D	69	GLU	-1	-0.885	-0.951	24.220	0.064	0.064	0.000	0.000	0.000	0.000
64	D	70	GLN	0	-0.025	-0.018	22.423	0.022	0.022	0.000	0.000	0.000	0.000
65	D	71	LEU	0	0.008	0.010	18.314	0.027	0.027	0.000	0.000	0.000	0.000
66	D	72	LEU	0	0.039	0.037	20.091	0.030	0.030	0.000	0.000	0.000	0.000
67	D	73	GLN	0	-0.002	-0.011	22.241	0.027	0.027	0.000	0.000	0.000	0.000
68	D	74	PHE	0	-0.020	-0.004	12.916	0.029	0.029	0.000	0.000	0.000	0.000
69	D	75	THR	0	0.018	-0.010	17.651	0.065	0.065	0.000	0.000	0.000	0.000
70	D	76	LEU	0	-0.017	-0.001	18.687	0.030	0.030	0.000	0.000	0.000	0.000
71	D	77	GLN	0	0.002	-0.008	16.842	0.007	0.007	0.000	0.000	0.000	0.000
72	D	78	PHE	0	-0.007	0.000	13.395	0.023	0.023	0.000	0.000	0.000	0.000
73	D	79	LEU	0	-0.006	0.015	18.208	0.004	0.004	0.000	0.000	0.000	0.000
74	D	80	PRO	0	0.012	0.005	21.368	-0.010	-0.010	0.000	0.000	0.000	0.000
75	D	81	GLU	-1	-0.851	-0.952	16.745	0.381	0.381	0.000	0.000	0.000	0.000
76	D	82	LEU	0	0.022	0.011	16.276	-0.005	-0.005	0.000	0.000	0.000	0.000
77	D	83	ILE	0	-0.005	0.000	19.676	-0.024	-0.024	0.000	0.000	0.000	0.000
78	D	84	TRP	0	-0.031	-0.025	20.822	-0.040	-0.040	0.000	0.000	0.000	0.000
79	D	85	CYS	0	-0.002	0.002	17.090	-0.032	-0.032	0.000	0.000	0.000	0.000
80	D	86	TYR	0	0.049	0.028	20.687	-0.028	-0.028	0.000	0.000	0.000	0.000
81	D	87	LEU	0	-0.046	-0.036	22.894	-0.020	-0.020	0.000	0.000	0.000	0.000
82	D	88	ALA	0	-0.041	-0.014	22.593	-0.016	-0.016	0.000	0.000	0.000	0.000
83	D	89	VAL	0	0.032	0.017	20.337	-0.013	-0.013	0.000	0.000	0.000	0.000
84	D	90	SER	0	-0.023	0.010	23.634	-0.021	-0.021	0.000	0.000	0.000	0.000
85	D	91	ALA	0	-0.075	-0.021	27.002	-0.014	-0.014	0.000	0.000	0.000	0.000
86	D	92	SER	0	-0.005	0.012	25.997	-0.001	-0.001	0.000	0.000	0.000	0.000
87	D	93	ARG	1	0.835	0.886	28.119	-0.100	-0.100	0.000	0.000	0.000	0.000
88	D	94	ASN	0	-0.017	-0.005	24.670	-0.003	-0.003	0.000	0.000	0.000	0.000
89	D	95	VAL	0	0.031	0.000	21.324	0.002	0.002	0.000	0.000	0.000	0.000
90	D	96	HIS	0	0.039	0.036	22.367	0.007	0.007	0.000	0.000	0.000	0.000
91	D	97	SER	0	-0.012	-0.030	21.575	0.021	0.021	0.000	0.000	0.000	0.000
92	D	98	SER	0	0.024	0.011	17.074	-0.022	-0.022	0.000	0.000	0.000	0.000
93	D	99	GLY	0	0.008	0.006	19.317	-0.023	-0.023	0.000	0.000	0.000	0.000
94	D	100	CYS	0	-0.010	0.004	16.483	-0.015	-0.015	0.000	0.000	0.000	0.000
95	D	101	ILE	0	0.075	0.026	16.584	-0.003	-0.003	0.000	0.000	0.000	0.000
96	D	102	GLU	-1	-0.870	-0.931	19.163	0.123	0.123	0.000	0.000	0.000	0.000
97	D	103	ALA	0	0.019	0.018	20.814	-0.008	-0.008	0.000	0.000	0.000	0.000
98	D	104	LEU	0	-0.001	0.012	17.105	-0.009	-0.009	0.000	0.000	0.000	0.000
99	D	105	LEU	0	-0.031	-0.021	20.831	-0.009	-0.009	0.000	0.000	0.000	0.000
100	D	106	LEU	0	-0.021	-0.011	23.500	-0.007	-0.007	0.000	0.000	0.000	0.000
101	D	107	GLY	0	0.019	0.012	24.176	-0.009	-0.009	0.000	0.000	0.000	0.000
102	D	108	VAL	0	0.030	0.003	22.171	-0.008	-0.008	0.000	0.000	0.000	0.000
103	D	109	TYR	0	-0.041	-0.028	25.140	-0.004	-0.004	0.000	0.000	0.000	0.000
104	D	110	ASN	0	0.019	-0.017	28.392	-0.006	-0.006	0.000	0.000	0.000	0.000
105	D	111	LEU	0	0.020	0.013	24.827	-0.005	-0.005	0.000	0.000	0.000	0.000
106	D	112	GLU	-1	-0.813	-0.886	28.175	0.067	0.067	0.000	0.000	0.000	0.000
107	D	113	ILE	0	-0.109	-0.034	30.515	-0.004	-0.004	0.000	0.000	0.000	0.000
108	D	114	VAL	0	-0.039	-0.024	32.731	-0.004	-0.004	0.000	0.000	0.000	0.000
109	D	115	ASP	-1	-0.899	-0.932	32.049	0.025	0.025	0.000	0.000	0.000	0.000
110	D	116	LYS	1	0.812	0.922	33.965	-0.028	-0.028	0.000	0.000	0.000	0.000
111	D	117	GLN	0	-0.009	-0.024	36.531	-0.003	-0.003	0.000	0.000	0.000	0.000
112	D	118	GLY	0	0.041	0.037	37.280	-0.004	-0.004	0.000	0.000	0.000	0.000
113	D	119	HIS	0	-0.060	-0.029	38.300	0.001	0.001	0.000	0.000	0.000	0.000
114	D	120	THR	0	0.070	0.028	38.414	0.001	0.001	0.000	0.000	0.000	0.000
115	D	121	LYS	1	0.833	0.924	32.935	-0.053	-0.053	0.000	0.000	0.000	0.000
116	D	122	VAL	0	-0.028	-0.029	38.505	0.001	0.001	0.000	0.000	0.000	0.000
117	D	123	LEU	0	0.006	0.014	36.037	-0.002	-0.002	0.000	0.000	0.000	0.000
118	D	124	SER	0	0.009	-0.004	40.741	0.000	0.000	0.000	0.000	0.000	0.000
119	D	125	PHE	0	-0.011	-0.001	43.636	0.000	0.000	0.000	0.000	0.000	0.000
120	D	126	THR	0	-0.023	-0.027	45.527	-0.002	-0.002	0.000	0.000	0.000	0.000
121	D	127	ILE	0	0.044	0.043	48.690	0.002	0.002	0.000	0.000	0.000	0.000
122	D	128	PRO	0	0.009	-0.002	49.981	-0.002	-0.002	0.000	0.000	0.000	0.000
123	D	129	SER	0	0.029	0.011	53.086	0.000	0.000	0.000	0.000	0.000	0.000
124	D	130	LEU	0	0.055	0.031	56.591	0.000	0.000	0.000	0.000	0.000	0.000
125	D	131	SER	0	0.039	0.020	58.836	-0.001	-0.001	0.000	0.000	0.000	0.000
126	D	132	LYS	1	0.907	0.959	55.725	-0.026	-0.026	0.000	0.000	0.000	0.000
127	D	133	PRO	0	0.022	0.007	58.541	0.001	0.001	0.000	0.000	0.000	0.000
128	D	134	SER	0	-0.058	-0.054	54.432	0.001	0.001	0.000	0.000	0.000	0.000
129	D	135	VAL	0	-0.007	-0.006	50.977	-0.001	-0.001	0.000	0.000	0.000	0.000
130	D	136	TYR	0	-0.011	-0.012	48.519	0.001	0.001	0.000	0.000	0.000	0.000
131	D	137	HIS	0	-0.028	0.020	55.034	0.001	0.001	0.000	0.000	0.000	0.000
132	D	138	GLU	-1	-0.756	-0.859	58.439	0.021	0.021	0.000	0.000	0.000	0.000
133	D	139	PRO	0	-0.026	-0.012	61.341	0.001	0.001	0.000	0.000	0.000	0.000
134	D	140	SER	0	-0.017	-0.037	63.200	0.000	0.000	0.000	0.000	0.000	0.000
135	D	141	SER	0	-0.070	-0.038	63.347	0.000	0.000	0.000	0.000	0.000	0.000
136	D	142	ILE	0	-0.067	-0.016	60.416	0.000	0.000	0.000	0.000	0.000	0.000
137	D	143	GLY	0	0.059	0.034	64.510	-0.001	-0.001	0.000	0.000	0.000	0.000
138	D	144	SER	0	0.058	0.002	66.669	0.000	0.000	0.000	0.000	0.000	0.000
139	D	145	MET	0	-0.007	0.000	67.822	0.001	0.001	0.000	0.000	0.000	0.000
140	D	146	ALA	0	0.027	0.009	63.821	0.001	0.001	0.000	0.000	0.000	0.000
141	D	147	LEU	0	-0.080	-0.025	62.135	0.001	0.001	0.000	0.000	0.000	0.000
142	D	148	THR	0	-0.102	-0.043	63.581	0.000	0.000	0.000	0.000	0.000	0.000
143	D	149	GLU	-1	-0.811	-0.890	64.997	0.026	0.026	0.000	0.000	0.000	0.000
144	D	150	SER	0	-0.100	-0.089	67.069	-0.001	-0.001	0.000	0.000	0.000	0.000
145	D	151	ALA	0	-0.024	0.000	68.214	-0.001	-0.001	0.000	0.000	0.000	0.000
146	D	152	LEU	0	-0.044	-0.011	62.218	0.000	0.000	0.000	0.000	0.000	0.000
147	D	153	SER	0	0.033	0.022	62.834	0.000	0.000	0.000	0.000	0.000	0.000
148	D	154	GLN	0	-0.002	-0.011	56.338	0.002	0.002	0.000	0.000	0.000	0.000
149	D	155	HIS	0	0.055	0.025	54.923	-0.001	-0.001	0.000	0.000	0.000	0.000
150	D	156	GLY	0	0.022	0.026	55.165	0.001	0.001	0.000	0.000	0.000	0.000
151	D	157	LEU	0	-0.056	-0.043	54.311	-0.001	-0.001	0.000	0.000	0.000	0.000
152	D	158	SER	0	-0.038	-0.023	53.712	0.000	0.000	0.000	0.000	0.000	0.000
153	D	159	LYS	1	0.939	0.964	48.961	-0.025	-0.025	0.000	0.000	0.000	0.000
154	D	160	VAL	0	0.031	0.026	46.759	-0.001	-0.001	0.000	0.000	0.000	0.000
155	D	161	VAL	0	-0.009	-0.016	43.203	0.001	0.001	0.000	0.000	0.000	0.000
156	D	162	TYR	0	0.006	0.002	38.013	0.001	0.001	0.000	0.000	0.000	0.000
157	D	163	SER	0	-0.005	0.000	36.504	0.003	0.003	0.000	0.000	0.000	0.000
158	D	164	GLY	0	0.039	0.052	39.504	-0.001	-0.001	0.000	0.000	0.000	0.000
159	D	165	PRO	0	-0.033	-0.016	40.000	-0.001	-0.001	0.000	0.000	0.000	0.000
160	D	166	HIS	0	0.016	-0.016	35.724	-0.002	-0.002	0.000	0.000	0.000	0.000
161	D	167	PRO	0	0.007	0.015	37.280	-0.002	-0.002	0.000	0.000	0.000	0.000
162	D	168	GLN	0	0.010	-0.006	32.780	0.005	0.005	0.000	0.000	0.000	0.000
163	D	169	ARG	1	0.772	0.878	32.057	-0.045	-0.045	0.000	0.000	0.000	0.000
164	D	170	GLU	-1	-0.785	-0.880	30.874	0.022	0.022	0.000	0.000	0.000	0.000
165	D	171	MET	0	-0.008	-0.005	29.493	-0.001	-0.001	0.000	0.000	0.000	0.000
166	D	172	LEU	0	-0.005	0.007	26.383	0.001	0.001	0.000	0.000	0.000	0.000
167	D	173	THR	0	-0.024	-0.042	30.205	-0.003	-0.003	0.000	0.000	0.000	0.000
168	D	174	ALA	0	0.014	-0.014	33.147	0.005	0.005	0.000	0.000	0.000	0.000
169	D	175	GLN	0	-0.013	-0.005	34.747	0.002	0.002	0.000	0.000	0.000	0.000
170	D	176	ASN	0	0.086	0.058	32.882	0.005	0.005	0.000	0.000	0.000	0.000
171	D	177	ARG	1	0.925	0.979	29.487	-0.089	-0.089	0.000	0.000	0.000	0.000
172	D	178	PHE	0	0.051	0.007	31.038	0.007	0.007	0.000	0.000	0.000	0.000
173	D	179	GLU	-1	-0.837	-0.880	33.225	0.055	0.055	0.000	0.000	0.000	0.000
174	D	180	VAL	0	-0.015	-0.007	28.674	0.002	0.002	0.000	0.000	0.000	0.000
175	D	181	LEU	0	0.011	0.005	26.510	0.005	0.005	0.000	0.000	0.000	0.000
176	D	182	THR	0	-0.061	-0.050	29.735	0.008	0.008	0.000	0.000	0.000	0.000
177	D	183	PHE	0	0.016	0.001	31.442	0.002	0.002	0.000	0.000	0.000	0.000
178	D	184	LEU	0	0.042	0.025	25.668	0.002	0.002	0.000	0.000	0.000	0.000
179	D	185	LEU	0	-0.016	-0.006	27.760	0.007	0.007	0.000	0.000	0.000	0.000
180	D	186	LEU	0	-0.027	-0.009	29.299	0.001	0.001	0.000	0.000	0.000	0.000
181	D	187	CYS	0	-0.028	-0.024	28.459	-0.005	-0.005	0.000	0.000	0.000	0.000
182	D	188	TYR	0	-0.014	-0.024	23.268	-0.006	-0.006	0.000	0.000	0.000	0.000
183	D	189	ASN	0	-0.061	-0.071	27.761	0.008	0.008	0.000	0.000	0.000	0.000
184	D	190	ALA	0	-0.030	-0.004	30.960	-0.004	-0.004	0.000	0.000	0.000	0.000
185	D	191	ALA	0	0.004	0.004	27.463	-0.006	-0.006	0.000	0.000	0.000	0.000
186	D	192	LEU	0	0.011	0.009	27.757	0.011	0.011	0.000	0.000	0.000	0.000
187	D	193	THR	0	-0.032	-0.017	28.398	0.007	0.007	0.000	0.000	0.000	0.000
188	D	194	TYR	0	-0.023	-0.002	25.970	0.002	0.002	0.000	0.000	0.000	0.000
189	D	195	MET	0	-0.048	0.009	23.379	0.024	0.024	0.000	0.000	0.000	0.000
190	D	196	PRO	0	0.028	0.019	19.996	-0.006	-0.006	0.000	0.000	0.000	0.000
191	D	197	SER	0	0.073	0.012	22.992	0.005	0.005	0.000	0.000	0.000	0.000
192	D	198	VAL	0	0.005	0.008	17.686	-0.005	-0.005	0.000	0.000	0.000	0.000
193	D	199	SER	0	0.029	0.030	20.735	-0.004	-0.004	0.000	0.000	0.000	0.000
194	D	200	LEU	0	0.068	0.048	21.671	-0.010	-0.010	0.000	0.000	0.000	0.000
195	D	201	GLN	0	-0.065	-0.041	22.492	0.017	0.017	0.000	0.000	0.000	0.000
196	D	202	SER	0	-0.054	-0.034	20.470	-0.007	-0.007	0.000	0.000	0.000	0.000
197	D	203	LEU	0	0.051	0.029	22.537	-0.012	-0.012	0.000	0.000	0.000	0.000
198	D	204	CYS	0	-0.021	-0.006	25.515	-0.019	-0.019	0.000	0.000	0.000	0.000
199	D	205	GLN	0	-0.012	-0.010	22.522	-0.009	-0.009	0.000	0.000	0.000	0.000
200	D	206	ILE	0	-0.024	0.007	21.309	-0.015	-0.015	0.000	0.000	0.000	0.000
201	D	207	CYS	0	0.003	-0.003	25.762	-0.017	-0.017	0.000	0.000	0.000	0.000
202	D	208	SER	0	-0.011	-0.021	29.214	-0.009	-0.009	0.000	0.000	0.000	0.000
203	D	209	ARG	1	0.902	0.940	23.388	-0.263	-0.263	0.000	0.000	0.000	0.000
204	D	210	ILE	0	0.011	0.008	26.533	-0.010	-0.010	0.000	0.000	0.000	0.000
205	D	211	CYS	0	-0.062	-0.014	29.756	-0.014	-0.014	0.000	0.000	0.000	0.000
206	D	212	VAL	0	-0.044	-0.033	31.670	-0.010	-0.010	0.000	0.000	0.000	0.000
207	D	213	CYS	0	-0.031	0.025	29.265	-0.006	-0.006	0.000	0.000	0.000	0.000
208	D	214	GLY	0	0.015	-0.020	31.476	-0.001	-0.001	0.000	0.000	0.000	0.000
209	D	215	TYR	0	-0.071	-0.060	34.092	-0.009	-0.009	0.000	0.000	0.000	0.000
210	D	216	PRO	0	0.042	0.009	35.590	0.005	0.005	0.000	0.000	0.000	0.000
211	D	217	ARG	1	0.871	0.938	35.808	-0.097	-0.097	0.000	0.000	0.000	0.000
212	D	218	GLN	0	0.065	0.049	29.635	0.013	0.013	0.000	0.000	0.000	0.000
213	D	219	HIS	0	0.048	0.017	32.303	0.013	0.013	0.000	0.000	0.000	0.000
214	D	220	VAL	0	-0.058	-0.034	34.168	0.002	0.002	0.000	0.000	0.000	0.000
215	D	221	ARG	1	0.830	0.902	31.207	-0.123	-0.123	0.000	0.000	0.000	0.000
216	D	222	LYS	1	0.837	0.934	30.248	-0.110	-0.110	0.000	0.000	0.000	0.000
217	D	223	TYR	0	-0.033	-0.029	27.094	0.015	0.015	0.000	0.000	0.000	0.000
218	D	224	LYS	1	0.947	0.966	24.888	-0.186	-0.186	0.000	0.000	0.000	0.000
219	D	225	GLY	0	0.050	0.021	24.333	0.021	0.021	0.000	0.000	0.000	0.000
220	D	226	ILE	0	0.008	0.028	24.694	-0.015	-0.015	0.000	0.000	0.000	0.000
221	D	227	SER	0	0.023	0.011	27.331	0.003	0.003	0.000	0.000	0.000	0.000
222	D	228	SER	0	-0.025	-0.027	30.551	-0.014	-0.014	0.000	0.000	0.000	0.000
223	D	229	ARG	1	0.925	0.974	31.767	-0.071	-0.071	0.000	0.000	0.000	0.000
224	D	230	ILE	0	0.054	0.036	28.450	-0.006	-0.006	0.000	0.000	0.000	0.000
225	D	231	PRO	0	-0.008	0.020	32.743	0.000	0.000	0.000	0.000	0.000	0.000
226	D	232	VAL	0	0.045	0.014	32.439	0.004	0.004	0.000	0.000	0.000	0.000
227	D	233	SER	0	0.031	0.030	35.171	-0.004	-0.004	0.000	0.000	0.000	0.000
228	D	234	SER	0	0.052	-0.018	36.754	0.006	0.006	0.000	0.000	0.000	0.000
229	D	235	GLY	0	0.044	0.009	38.195	0.002	0.002	0.000	0.000	0.000	0.000
230	D	236	PHE	0	0.026	0.013	28.557	0.003	0.003	0.000	0.000	0.000	0.000
231	D	237	MET	0	0.030	0.010	33.792	0.006	0.006	0.000	0.000	0.000	0.000
232	D	238	VAL	0	0.013	0.010	35.655	0.003	0.003	0.000	0.000	0.000	0.000
233	D	239	GLN	0	0.019	0.007	32.867	0.005	0.005	0.000	0.000	0.000	0.000
234	D	240	MET	0	-0.008	0.012	30.231	0.005	0.005	0.000	0.000	0.000	0.000
235	D	241	LEU	0	-0.037	-0.014	32.751	0.005	0.005	0.000	0.000	0.000	0.000
236	D	242	THR	0	-0.033	0.001	34.161	-0.003	-0.003	0.000	0.000	0.000	0.000
237	D	243	GLY	0	0.084	0.042	30.832	0.000	0.000	0.000	0.000	0.000	0.000
238	D	244	ILE	0	-0.064	-0.035	30.515	0.006	0.006	0.000	0.000	0.000	0.000
239	D	245	TYR	0	-0.014	-0.004	32.912	0.000	0.000	0.000	0.000	0.000	0.000
240	D	246	PHE	0	0.030	0.010	29.880	-0.003	-0.003	0.000	0.000	0.000	0.000
241	D	247	ALA	0	0.019	0.009	30.074	0.001	0.001	0.000	0.000	0.000	0.000
242	D	248	PHE	0	-0.012	-0.015	31.625	0.002	0.002	0.000	0.000	0.000	0.000
243	D	249	TYR	0	-0.045	-0.021	34.871	-0.002	-0.002	0.000	0.000	0.000	0.000
244	D	250	ASN	0	-0.063	-0.036	30.947	-0.005	-0.005	0.000	0.000	0.000	0.000
245	D	251	GLY	0	0.007	0.009	30.350	0.009	0.009	0.000	0.000	0.000	0.000
246	D	252	GLU	-1	-0.842	-0.907	26.696	0.209	0.209	0.000	0.000	0.000	0.000
247	D	253	TRP	0	0.049	0.021	30.414	-0.001	-0.001	0.000	0.000	0.000	0.000
248	D	254	ASP	-1	-0.886	-0.954	31.683	0.128	0.128	0.000	0.000	0.000	0.000
249	D	255	LEU	0	-0.063	-0.041	26.197	-0.003	-0.003	0.000	0.000	0.000	0.000
250	D	256	ALA	0	0.083	0.043	30.480	0.000	0.000	0.000	0.000	0.000	0.000
251	D	257	GLN	0	0.041	0.022	32.637	-0.010	-0.010	0.000	0.000	0.000	0.000
252	D	258	LYS	1	0.895	0.946	30.461	-0.163	-0.163	0.000	0.000	0.000	0.000
253	D	259	ALA	0	0.027	0.010	30.899	-0.005	-0.005	0.000	0.000	0.000	0.000
254	D	260	LEU	0	0.012	0.020	32.832	-0.005	-0.005	0.000	0.000	0.000	0.000
255	D	261	ASP	-1	-0.847	-0.920	36.349	0.091	0.091	0.000	0.000	0.000	0.000
256	D	262	ASP	-1	-0.819	-0.882	33.310	0.121	0.121	0.000	0.000	0.000	0.000
257	D	263	ILE	0	0.029	0.013	33.198	-0.004	-0.004	0.000	0.000	0.000	0.000
258	D	264	ILE	0	0.006	0.011	36.658	-0.006	-0.006	0.000	0.000	0.000	0.000
259	D	265	TYR	0	-0.008	-0.018	37.420	-0.003	-0.003	0.000	0.000	0.000	0.000
260	D	266	ARG	1	0.729	0.836	34.215	-0.100	-0.100	0.000	0.000	0.000	0.000
261	D	267	ALA	0	0.042	0.021	38.877	-0.004	-0.004	0.000	0.000	0.000	0.000
262	D	268	GLN	0	-0.026	-0.008	41.135	-0.003	-0.003	0.000	0.000	0.000	0.000
263	D	269	LEU	0	-0.078	-0.042	40.094	-0.003	-0.003	0.000	0.000	0.000	0.000
264	D	270	GLU	-1	-0.823	-0.882	39.113	0.074	0.074	0.000	0.000	0.000	0.000
265	D	271	LEU	0	-0.048	-0.005	42.540	-0.003	-0.003	0.000	0.000	0.000	0.000
266	D	272	TYR	0	-0.048	-0.034	38.758	-0.003	-0.003	0.000	0.000	0.000	0.000
267	D	273	PRO	0	0.035	0.007	44.007	0.002	0.002	0.000	0.000	0.000	0.000
268	D	274	GLU	-1	-0.778	-0.875	42.329	0.060	0.060	0.000	0.000	0.000	0.000
269	D	275	PRO	0	-0.042	-0.020	39.091	0.002	0.002	0.000	0.000	0.000	0.000
270	D	276	LEU	0	0.018	0.010	41.151	0.002	0.002	0.000	0.000	0.000	0.000
271	D	277	LEU	0	-0.008	0.007	43.581	0.000	0.000	0.000	0.000	0.000	0.000
272	D	278	VAL	0	0.009	-0.004	40.165	0.000	0.000	0.000	0.000	0.000	0.000
273	D	279	ALA	0	0.030	0.008	40.091	0.001	0.001	0.000	0.000	0.000	0.000
274	D	280	ASN	0	-0.011	-0.010	41.497	0.003	0.003	0.000	0.000	0.000	0.000
275	D	281	ALA	0	-0.022	-0.002	44.488	-0.001	-0.001	0.000	0.000	0.000	0.000
276	D	282	ILE	0	0.009	0.006	38.327	0.000	0.000	0.000	0.000	0.000	0.000
277	D	283	LYS	1	0.867	0.920	40.918	-0.086	-0.086	0.000	0.000	0.000	0.000
278	D	284	ALA	0	-0.034	-0.011	43.333	-0.001	-0.001	0.000	0.000	0.000	0.000
279	D	285	SER	0	-0.072	-0.033	43.411	-0.001	-0.001	0.000	0.000	0.000	0.000
280	D	286	LEU	0	-0.053	-0.006	39.416	0.001	0.001	0.000	0.000	0.000	0.000
281	D	287	PRO	0	-0.019	0.001	41.896	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:7:GLY)