FMO DATABASE

FMODB ID: YYK82

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	OptAll
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	-3769442.932568
FMO2-HF: Nuclear repulsion	3658018.694409
FMO2-HF: Total energy	-111424.238159
FMO2-MP2: Total energy	-111746.304588

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.
-18.154	-17.503	10.905	-6.261	-5.296	-0.058

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 : 0.006 / q_NPA : -0.003

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	D	9	VAL	0	-0.002	-0.005	3.693	-2.007	-0.577	0.003	-0.697	-0.737	0.003
4	D	10	GLU	-1	-0.860	-0.937	1.855	-15.513	-16.947	10.898	-5.319	-4.145	-0.061
5	D	11	GLU	-1	-0.916	-0.956	3.819	-1.374	-0.813	0.004	-0.229	-0.336	0.000
6	D	12	TRP	0	0.057	0.040	5.926	0.702	0.702	0.000	0.000	0.000	0.000
7	D	13	LEU	0	-0.058	-0.024	6.799	0.274	0.274	0.000	0.000	0.000	0.000
8	D	14	SER	0	-0.041	-0.025	8.544	0.173	0.173	0.000	0.000	0.000	0.000
9	D	15	GLU	-1	-0.890	-0.973	10.128	-0.304	-0.304	0.000	0.000	0.000	0.000
10	D	16	PHE	0	-0.050	-0.027	12.185	0.108	0.108	0.000	0.000	0.000	0.000
11	D	17	LYS	1	0.827	0.928	11.067	0.874	0.874	0.000	0.000	0.000	0.000
12	D	18	THR	0	-0.022	-0.044	14.121	0.065	0.065	0.000	0.000	0.000	0.000
13	D	19	LEU	0	-0.056	-0.022	13.747	-0.094	-0.094	0.000	0.000	0.000	0.000
14	D	20	PRO	0	-0.044	-0.009	11.637	0.052	0.052	0.000	0.000	0.000	0.000
15	D	21	GLU	-1	-0.863	-0.907	14.872	-0.265	-0.265	0.000	0.000	0.000	0.000
16	D	22	THR	0	0.015	0.006	16.573	0.011	0.011	0.000	0.000	0.000	0.000
17	D	23	SER	0	-0.027	-0.002	18.907	0.028	0.028	0.000	0.000	0.000	0.000
18	D	24	LEU	0	0.032	0.014	20.878	0.010	0.010	0.000	0.000	0.000	0.000
19	D	25	PRO	0	0.108	0.055	21.688	0.004	0.004	0.000	0.000	0.000	0.000
20	D	26	ASN	0	-0.059	-0.028	21.762	0.027	0.027	0.000	0.000	0.000	0.000
21	D	27	TYR	0	-0.013	0.003	12.979	0.041	0.041	0.000	0.000	0.000	0.000
22	D	28	ALA	0	0.028	0.018	17.890	0.012	0.012	0.000	0.000	0.000	0.000
23	D	29	THR	0	-0.043	-0.026	19.905	0.023	0.023	0.000	0.000	0.000	0.000
24	D	30	ASN	0	-0.022	-0.012	17.594	0.003	0.003	0.000	0.000	0.000	0.000
25	D	31	LEU	0	0.000	-0.007	20.475	0.012	0.012	0.000	0.000	0.000	0.000
26	D	32	LYS	1	0.909	0.956	14.239	0.085	0.085	0.000	0.000	0.000	0.000
27	D	33	ASP	-1	-0.814	-0.880	14.973	0.298	0.298	0.000	0.000	0.000	0.000
28	D	34	LYS	1	0.901	0.937	13.110	-0.013	-0.013	0.000	0.000	0.000	0.000
29	D	35	SER	0	-0.013	-0.025	12.732	0.092	0.092	0.000	0.000	0.000	0.000
30	D	36	SER	0	0.008	0.012	8.529	0.035	0.035	0.000	0.000	0.000	0.000
31	D	37	LEU	0	0.076	0.056	7.980	0.454	0.454	0.000	0.000	0.000	0.000
32	D	38	VAL	0	0.032	0.026	9.317	0.135	0.135	0.000	0.000	0.000	0.000
33	D	39	SER	0	-0.043	-0.047	11.083	-0.033	-0.033	0.000	0.000	0.000	0.000
34	D	40	SER	0	-0.092	-0.059	6.312	0.220	0.220	0.000	0.000	0.000	0.000
35	D	41	LEU	0	0.042	0.017	8.450	-0.072	-0.072	0.000	0.000	0.000	0.000
36	D	42	TYR	0	-0.013	-0.019	10.038	-0.120	-0.120	0.000	0.000	0.000	0.000
37	D	43	LYS	1	0.910	0.966	9.475	-1.453	-1.453	0.000	0.000	0.000	0.000
38	D	44	VAL	0	0.051	0.024	7.079	-0.116	-0.116	0.000	0.000	0.000	0.000
39	D	45	ILE	0	-0.019	0.001	10.158	-0.159	-0.159	0.000	0.000	0.000	0.000
40	D	46	GLN	0	-0.108	-0.063	13.803	-0.001	-0.001	0.000	0.000	0.000	0.000
41	D	47	GLU	-1	-0.904	-0.904	10.134	0.669	0.669	0.000	0.000	0.000	0.000
42	D	48	PRO	0	-0.026	-0.023	13.555	-0.047	-0.047	0.000	0.000	0.000	0.000
43	D	49	GLN	0	-0.072	-0.049	14.588	-0.032	-0.032	0.000	0.000	0.000	0.000
44	D	50	SER	0	0.031	-0.005	9.083	-0.054	-0.054	0.000	0.000	0.000	0.000
45	D	51	GLU	-1	-0.935	-0.969	8.407	-0.685	-0.685	0.000	0.000	0.000	0.000
46	D	52	LEU	0	0.018	0.006	3.811	0.036	0.130	0.000	-0.016	-0.078	0.000
47	D	53	LEU	0	0.005	-0.005	8.104	0.037	0.037	0.000	0.000	0.000	0.000
48	D	54	GLU	-1	-0.853	-0.929	11.532	-0.237	-0.237	0.000	0.000	0.000	0.000
49	D	55	PRO	0	-0.020	-0.004	9.537	0.031	0.031	0.000	0.000	0.000	0.000
50	D	56	VAL	0	0.027	0.014	8.862	0.016	0.016	0.000	0.000	0.000	0.000
51	D	57	CYS	0	-0.059	-0.027	11.559	0.057	0.057	0.000	0.000	0.000	0.000
52	D	58	HIS	0	-0.034	-0.023	15.087	0.032	0.032	0.000	0.000	0.000	0.000
53	D	59	GLN	0	-0.019	-0.008	11.609	-0.030	-0.030	0.000	0.000	0.000	0.000
54	D	60	LEU	0	0.006	-0.001	13.851	0.031	0.031	0.000	0.000	0.000	0.000
55	D	61	PHE	0	0.006	0.006	16.374	0.027	0.027	0.000	0.000	0.000	0.000
56	D	62	GLU	-1	-0.840	-0.908	18.123	-0.157	-0.157	0.000	0.000	0.000	0.000
57	D	63	PHE	0	-0.037	-0.026	15.036	0.013	0.013	0.000	0.000	0.000	0.000
58	D	64	TYR	0	-0.073	-0.061	19.477	0.016	0.016	0.000	0.000	0.000	0.000
59	D	65	ARG	1	0.825	0.906	22.295	0.148	0.148	0.000	0.000	0.000	0.000
60	D	66	SER	0	-0.048	-0.019	22.307	0.001	0.001	0.000	0.000	0.000	0.000
61	D	67	GLY	0	0.039	0.012	24.353	0.010	0.010	0.000	0.000	0.000	0.000
62	D	68	GLU	-1	-0.890	-0.959	23.735	-0.074	-0.074	0.000	0.000	0.000	0.000
63	D	69	GLU	-1	-0.904	-0.959	24.167	-0.002	-0.002	0.000	0.000	0.000	0.000
64	D	70	GLN	0	0.002	-0.004	22.559	0.018	0.018	0.000	0.000	0.000	0.000
65	D	71	LEU	0	-0.013	0.001	18.488	0.015	0.015	0.000	0.000	0.000	0.000
66	D	72	LEU	0	0.032	0.028	20.190	0.011	0.011	0.000	0.000	0.000	0.000
67	D	73	GLN	0	0.005	-0.011	22.086	0.023	0.023	0.000	0.000	0.000	0.000
68	D	74	PHE	0	-0.014	-0.003	13.110	0.029	0.029	0.000	0.000	0.000	0.000
69	D	75	THR	0	0.006	-0.016	17.667	0.038	0.038	0.000	0.000	0.000	0.000
70	D	76	LEU	0	-0.022	-0.007	18.703	0.027	0.027	0.000	0.000	0.000	0.000
71	D	77	GLN	0	-0.026	-0.017	16.877	0.039	0.039	0.000	0.000	0.000	0.000
72	D	78	PHE	0	0.016	0.021	13.608	0.031	0.031	0.000	0.000	0.000	0.000
73	D	79	LEU	0	-0.015	0.011	18.406	0.002	0.002	0.000	0.000	0.000	0.000
74	D	80	PRO	0	0.009	0.003	21.530	-0.008	-0.008	0.000	0.000	0.000	0.000
75	D	81	GLU	-1	-0.798	-0.915	16.890	0.285	0.285	0.000	0.000	0.000	0.000
76	D	82	LEU	0	0.032	0.018	16.474	-0.006	-0.006	0.000	0.000	0.000	0.000
77	D	83	ILE	0	0.002	0.002	19.705	-0.017	-0.017	0.000	0.000	0.000	0.000
78	D	84	TRP	0	-0.033	-0.027	20.730	-0.026	-0.026	0.000	0.000	0.000	0.000
79	D	85	CYS	0	-0.011	-0.001	17.152	-0.018	-0.018	0.000	0.000	0.000	0.000
80	D	86	TYR	0	0.067	0.038	20.696	-0.015	-0.015	0.000	0.000	0.000	0.000
81	D	87	LEU	0	-0.033	-0.026	22.938	-0.011	-0.011	0.000	0.000	0.000	0.000
82	D	88	ALA	0	-0.024	-0.014	22.934	-0.008	-0.008	0.000	0.000	0.000	0.000
83	D	89	VAL	0	0.024	0.016	20.292	-0.006	-0.006	0.000	0.000	0.000	0.000
84	D	90	SER	0	-0.007	0.022	23.671	-0.015	-0.015	0.000	0.000	0.000	0.000
85	D	91	ALA	0	-0.073	-0.012	27.031	-0.008	-0.008	0.000	0.000	0.000	0.000
86	D	92	SER	0	-0.002	-0.021	26.353	0.004	0.004	0.000	0.000	0.000	0.000
87	D	93	ARG	1	0.824	0.907	28.016	-0.066	-0.066	0.000	0.000	0.000	0.000
88	D	94	ASN	0	-0.032	-0.016	25.077	-0.002	-0.002	0.000	0.000	0.000	0.000
89	D	95	VAL	0	-0.004	0.003	21.779	0.005	0.005	0.000	0.000	0.000	0.000
90	D	96	HIS	0	0.051	0.023	22.721	0.005	0.005	0.000	0.000	0.000	0.000
91	D	97	SER	0	-0.018	-0.045	21.368	0.008	0.008	0.000	0.000	0.000	0.000
92	D	98	SER	0	0.039	0.023	16.851	-0.012	-0.012	0.000	0.000	0.000	0.000
93	D	99	GLY	0	-0.020	0.000	19.220	-0.023	-0.023	0.000	0.000	0.000	0.000
94	D	100	CYS	0	0.010	-0.003	16.559	-0.015	-0.015	0.000	0.000	0.000	0.000
95	D	101	ILE	0	0.049	0.024	16.608	-0.001	-0.001	0.000	0.000	0.000	0.000
96	D	102	GLU	-1	-0.860	-0.918	19.369	0.003	0.003	0.000	0.000	0.000	0.000
97	D	103	ALA	0	0.015	0.016	20.950	0.001	0.001	0.000	0.000	0.000	0.000
98	D	104	LEU	0	-0.001	0.017	17.177	-0.001	-0.001	0.000	0.000	0.000	0.000
99	D	105	LEU	0	-0.039	-0.025	20.941	0.003	0.003	0.000	0.000	0.000	0.000
100	D	106	LEU	0	-0.016	-0.013	23.636	0.002	0.002	0.000	0.000	0.000	0.000
101	D	107	GLY	0	0.028	0.022	24.240	-0.002	-0.002	0.000	0.000	0.000	0.000
102	D	108	VAL	0	0.024	0.002	22.375	-0.001	-0.001	0.000	0.000	0.000	0.000
103	D	109	TYR	0	-0.037	-0.031	25.313	0.005	0.005	0.000	0.000	0.000	0.000
104	D	110	ASN	0	0.002	-0.025	28.529	0.004	0.004	0.000	0.000	0.000	0.000
105	D	111	LEU	0	0.000	0.013	25.093	-0.001	-0.001	0.000	0.000	0.000	0.000
106	D	112	GLU	-1	-0.792	-0.867	28.485	-0.001	-0.001	0.000	0.000	0.000	0.000
107	D	113	ILE	0	-0.073	-0.027	30.900	0.002	0.002	0.000	0.000	0.000	0.000
108	D	114	VAL	0	-0.013	0.000	33.120	0.001	0.001	0.000	0.000	0.000	0.000
109	D	115	ASP	-1	-0.841	-0.919	32.854	-0.030	-0.030	0.000	0.000	0.000	0.000
110	D	116	LYS	1	0.779	0.915	34.815	0.011	0.011	0.000	0.000	0.000	0.000
111	D	117	GLN	0	0.012	-0.023	36.560	-0.001	-0.001	0.000	0.000	0.000	0.000
112	D	118	GLY	0	0.005	0.020	36.938	-0.001	-0.001	0.000	0.000	0.000	0.000
113	D	119	HIS	0	-0.048	-0.026	38.140	0.001	0.001	0.000	0.000	0.000	0.000
114	D	120	THR	0	0.042	0.019	38.428	0.001	0.001	0.000	0.000	0.000	0.000
115	D	121	LYS	1	0.789	0.894	32.763	0.011	0.011	0.000	0.000	0.000	0.000
116	D	122	VAL	0	-0.033	-0.027	38.195	0.001	0.001	0.000	0.000	0.000	0.000
117	D	123	LEU	0	0.010	0.018	35.930	-0.001	-0.001	0.000	0.000	0.000	0.000
118	D	124	SER	0	0.043	0.002	40.632	0.000	0.000	0.000	0.000	0.000	0.000
119	D	125	PHE	0	-0.024	-0.005	43.754	0.000	0.000	0.000	0.000	0.000	0.000
120	D	126	THR	0	-0.017	-0.019	45.816	-0.002	-0.002	0.000	0.000	0.000	0.000
121	D	127	ILE	0	0.017	0.020	49.272	0.002	0.002	0.000	0.000	0.000	0.000
122	D	128	PRO	0	0.022	0.001	50.020	-0.002	-0.002	0.000	0.000	0.000	0.000
123	D	129	SER	0	0.024	-0.004	53.099	0.000	0.000	0.000	0.000	0.000	0.000
124	D	130	LEU	0	0.063	0.037	56.911	0.000	0.000	0.000	0.000	0.000	0.000
125	D	131	SER	0	0.022	0.019	59.081	0.000	0.000	0.000	0.000	0.000	0.000
126	D	132	LYS	1	0.927	0.969	56.070	-0.009	-0.009	0.000	0.000	0.000	0.000
127	D	133	PRO	0	0.014	0.007	59.180	0.001	0.001	0.000	0.000	0.000	0.000
128	D	134	SER	0	-0.076	-0.061	54.581	0.000	0.000	0.000	0.000	0.000	0.000
129	D	135	VAL	0	0.001	-0.003	51.055	0.000	0.000	0.000	0.000	0.000	0.000
130	D	136	TYR	0	-0.009	-0.006	48.615	0.001	0.001	0.000	0.000	0.000	0.000
131	D	137	HIS	0	-0.015	0.019	55.172	0.001	0.001	0.000	0.000	0.000	0.000
132	D	138	GLU	-1	-0.728	-0.845	58.626	0.010	0.010	0.000	0.000	0.000	0.000
133	D	139	PRO	0	-0.002	0.003	61.485	0.001	0.001	0.000	0.000	0.000	0.000
134	D	140	SER	0	-0.014	-0.031	63.576	0.000	0.000	0.000	0.000	0.000	0.000
135	D	141	SER	0	-0.089	-0.048	63.251	0.000	0.000	0.000	0.000	0.000	0.000
136	D	142	ILE	0	-0.074	-0.029	61.098	0.001	0.001	0.000	0.000	0.000	0.000
137	D	143	GLY	0	0.039	0.021	65.030	-0.001	-0.001	0.000	0.000	0.000	0.000
138	D	144	SER	0	0.036	-0.005	67.511	0.000	0.000	0.000	0.000	0.000	0.000
139	D	145	MET	0	0.020	0.020	67.975	0.000	0.000	0.000	0.000	0.000	0.000
140	D	146	ALA	0	0.036	0.009	63.966	0.000	0.000	0.000	0.000	0.000	0.000
141	D	147	LEU	0	-0.084	-0.032	62.526	0.001	0.001	0.000	0.000	0.000	0.000
142	D	148	THR	0	-0.105	-0.048	64.085	-0.001	-0.001	0.000	0.000	0.000	0.000
143	D	149	GLU	-1	-0.842	-0.906	65.292	0.015	0.015	0.000	0.000	0.000	0.000
144	D	150	SER	0	-0.080	-0.071	67.290	-0.001	-0.001	0.000	0.000	0.000	0.000
145	D	151	ALA	0	-0.022	0.001	68.529	-0.001	-0.001	0.000	0.000	0.000	0.000
146	D	152	LEU	0	-0.042	-0.013	62.379	0.000	0.000	0.000	0.000	0.000	0.000
147	D	153	SER	0	0.039	0.025	63.241	0.000	0.000	0.000	0.000	0.000	0.000
148	D	154	GLN	0	0.004	-0.005	56.898	0.001	0.001	0.000	0.000	0.000	0.000
149	D	155	HIS	0	0.038	0.018	54.852	-0.002	-0.002	0.000	0.000	0.000	0.000
150	D	156	GLY	0	0.050	0.043	55.130	0.000	0.000	0.000	0.000	0.000	0.000
151	D	157	LEU	0	-0.062	-0.045	54.556	-0.001	-0.001	0.000	0.000	0.000	0.000
152	D	158	SER	0	-0.047	-0.023	53.854	-0.001	-0.001	0.000	0.000	0.000	0.000
153	D	159	LYS	1	0.928	0.955	49.459	-0.004	-0.004	0.000	0.000	0.000	0.000
154	D	160	VAL	0	0.022	0.024	46.994	-0.001	-0.001	0.000	0.000	0.000	0.000
155	D	161	VAL	0	0.001	-0.011	43.295	0.001	0.001	0.000	0.000	0.000	0.000
156	D	162	TYR	0	-0.019	-0.007	38.240	0.001	0.001	0.000	0.000	0.000	0.000
157	D	163	SER	0	0.012	0.003	36.868	0.001	0.001	0.000	0.000	0.000	0.000
158	D	164	GLY	0	0.054	0.056	39.461	-0.002	-0.002	0.000	0.000	0.000	0.000
159	D	165	PRO	0	-0.049	-0.024	40.338	0.001	0.001	0.000	0.000	0.000	0.000
160	D	166	HIS	0	0.012	-0.004	36.104	-0.001	-0.001	0.000	0.000	0.000	0.000
161	D	167	PRO	0	0.003	0.011	37.359	-0.003	-0.003	0.000	0.000	0.000	0.000
162	D	168	GLN	0	0.012	-0.007	33.526	0.003	0.003	0.000	0.000	0.000	0.000
163	D	169	ARG	1	0.741	0.853	32.541	0.009	0.009	0.000	0.000	0.000	0.000
164	D	170	GLU	-1	-0.774	-0.873	31.295	-0.046	-0.046	0.000	0.000	0.000	0.000
165	D	171	MET	0	-0.015	-0.005	29.893	-0.005	-0.005	0.000	0.000	0.000	0.000
166	D	172	LEU	0	0.000	0.020	26.487	0.006	0.006	0.000	0.000	0.000	0.000
167	D	173	THR	0	-0.004	-0.027	30.462	-0.001	-0.001	0.000	0.000	0.000	0.000
168	D	174	ALA	0	0.003	-0.018	33.509	0.004	0.004	0.000	0.000	0.000	0.000
169	D	175	GLN	0	0.008	0.012	35.186	0.002	0.002	0.000	0.000	0.000	0.000
170	D	176	ASN	0	0.078	0.037	32.737	0.005	0.005	0.000	0.000	0.000	0.000
171	D	177	ARG	1	0.908	0.955	29.490	-0.030	-0.030	0.000	0.000	0.000	0.000
172	D	178	PHE	0	0.051	0.012	31.214	0.005	0.005	0.000	0.000	0.000	0.000
173	D	179	GLU	-1	-0.837	-0.875	33.675	0.006	0.006	0.000	0.000	0.000	0.000
174	D	180	VAL	0	0.003	0.001	28.658	0.003	0.003	0.000	0.000	0.000	0.000
175	D	181	LEU	0	0.017	0.007	26.704	0.003	0.003	0.000	0.000	0.000	0.000
176	D	182	THR	0	-0.071	-0.053	29.934	0.008	0.008	0.000	0.000	0.000	0.000
177	D	183	PHE	0	0.015	-0.001	31.880	0.004	0.004	0.000	0.000	0.000	0.000
178	D	184	LEU	0	0.037	0.023	25.733	0.002	0.002	0.000	0.000	0.000	0.000
179	D	185	LEU	0	-0.019	-0.008	27.727	0.005	0.005	0.000	0.000	0.000	0.000
180	D	186	LEU	0	-0.022	-0.009	29.460	0.003	0.003	0.000	0.000	0.000	0.000
181	D	187	CYS	0	-0.030	-0.020	28.663	-0.002	-0.002	0.000	0.000	0.000	0.000
182	D	188	TYR	0	0.002	-0.024	23.474	-0.002	-0.002	0.000	0.000	0.000	0.000
183	D	189	ASN	0	-0.044	-0.062	27.925	0.010	0.010	0.000	0.000	0.000	0.000
184	D	190	ALA	0	-0.049	-0.016	31.320	0.001	0.001	0.000	0.000	0.000	0.000
185	D	191	ALA	0	0.021	0.008	27.744	-0.004	-0.004	0.000	0.000	0.000	0.000
186	D	192	LEU	0	-0.014	0.002	28.250	0.007	0.007	0.000	0.000	0.000	0.000
187	D	193	THR	0	-0.025	-0.018	28.410	0.010	0.010	0.000	0.000	0.000	0.000
188	D	194	TYR	0	0.000	0.011	25.937	0.003	0.003	0.000	0.000	0.000	0.000
189	D	195	MET	0	-0.057	0.000	23.585	0.014	0.014	0.000	0.000	0.000	0.000
190	D	196	PRO	0	0.030	0.020	20.185	0.004	0.004	0.000	0.000	0.000	0.000
191	D	197	SER	0	0.052	0.009	23.148	0.006	0.006	0.000	0.000	0.000	0.000
192	D	198	VAL	0	0.016	0.011	17.368	-0.005	-0.005	0.000	0.000	0.000	0.000
193	D	199	SER	0	0.023	0.027	20.818	-0.006	-0.006	0.000	0.000	0.000	0.000
194	D	200	LEU	0	0.047	0.034	21.818	-0.008	-0.008	0.000	0.000	0.000	0.000
195	D	201	GLN	0	-0.053	-0.037	22.298	0.018	0.018	0.000	0.000	0.000	0.000
196	D	202	SER	0	-0.039	-0.012	20.387	-0.007	-0.007	0.000	0.000	0.000	0.000
197	D	203	LEU	0	0.054	0.020	22.505	-0.014	-0.014	0.000	0.000	0.000	0.000
198	D	204	CYS	0	-0.020	-0.009	25.615	-0.015	-0.015	0.000	0.000	0.000	0.000
199	D	205	GLN	0	-0.001	0.005	22.339	-0.010	-0.010	0.000	0.000	0.000	0.000
200	D	206	ILE	0	-0.033	-0.002	21.568	-0.012	-0.012	0.000	0.000	0.000	0.000
201	D	207	CYS	0	-0.014	-0.013	26.101	-0.016	-0.016	0.000	0.000	0.000	0.000
202	D	208	SER	0	0.005	-0.012	29.570	-0.006	-0.006	0.000	0.000	0.000	0.000
203	D	209	ARG	1	0.903	0.936	23.291	-0.221	-0.221	0.000	0.000	0.000	0.000
204	D	210	ILE	0	0.011	0.004	26.577	-0.008	-0.008	0.000	0.000	0.000	0.000
205	D	211	CYS	0	-0.066	-0.008	29.898	-0.012	-0.012	0.000	0.000	0.000	0.000
206	D	212	VAL	0	-0.018	-0.018	31.690	-0.007	-0.007	0.000	0.000	0.000	0.000
207	D	213	CYS	0	-0.020	0.036	29.355	-0.006	-0.006	0.000	0.000	0.000	0.000
208	D	214	GLY	0	0.044	0.019	31.594	0.000	0.000	0.000	0.000	0.000	0.000
209	D	215	TYR	0	-0.049	-0.051	34.674	-0.008	-0.008	0.000	0.000	0.000	0.000
210	D	216	PRO	0	0.016	-0.001	36.201	0.006	0.006	0.000	0.000	0.000	0.000
211	D	217	ARG	1	0.864	0.924	35.841	-0.077	-0.077	0.000	0.000	0.000	0.000
212	D	218	GLN	0	0.049	0.031	30.061	0.009	0.009	0.000	0.000	0.000	0.000
213	D	219	HIS	0	0.052	0.021	32.516	0.015	0.015	0.000	0.000	0.000	0.000
214	D	220	VAL	0	-0.062	-0.021	34.553	0.002	0.002	0.000	0.000	0.000	0.000
215	D	221	ARG	1	0.859	0.909	31.374	-0.106	-0.106	0.000	0.000	0.000	0.000
216	D	222	LYS	1	0.825	0.921	30.642	-0.102	-0.102	0.000	0.000	0.000	0.000
217	D	223	TYR	0	0.001	-0.015	27.156	0.016	0.016	0.000	0.000	0.000	0.000
218	D	224	LYS	1	0.929	0.960	25.132	-0.185	-0.185	0.000	0.000	0.000	0.000
219	D	225	GLY	0	0.051	0.027	24.563	0.018	0.018	0.000	0.000	0.000	0.000
220	D	226	ILE	0	0.005	0.017	25.119	-0.009	-0.009	0.000	0.000	0.000	0.000
221	D	227	SER	0	-0.028	-0.016	27.510	0.003	0.003	0.000	0.000	0.000	0.000
222	D	228	SER	0	-0.014	-0.039	30.984	-0.010	-0.010	0.000	0.000	0.000	0.000
223	D	229	ARG	1	0.923	0.958	32.302	-0.048	-0.048	0.000	0.000	0.000	0.000
224	D	230	ILE	0	0.050	0.035	28.321	-0.006	-0.006	0.000	0.000	0.000	0.000
225	D	231	PRO	0	-0.004	0.020	32.474	0.001	0.001	0.000	0.000	0.000	0.000
226	D	232	VAL	0	0.028	0.004	32.330	0.001	0.001	0.000	0.000	0.000	0.000
227	D	233	SER	0	0.019	0.028	34.925	-0.001	-0.001	0.000	0.000	0.000	0.000
228	D	234	SER	0	0.020	-0.025	36.765	0.005	0.005	0.000	0.000	0.000	0.000
229	D	235	GLY	0	0.038	0.008	38.194	0.003	0.003	0.000	0.000	0.000	0.000
230	D	236	PHE	0	0.045	0.016	28.487	0.002	0.002	0.000	0.000	0.000	0.000
231	D	237	MET	0	0.032	0.014	33.822	0.006	0.006	0.000	0.000	0.000	0.000
232	D	238	VAL	0	0.023	0.013	35.812	0.004	0.004	0.000	0.000	0.000	0.000
233	D	239	GLN	0	0.003	0.019	32.744	0.003	0.003	0.000	0.000	0.000	0.000
234	D	240	MET	0	0.001	0.014	30.537	0.006	0.006	0.000	0.000	0.000	0.000
235	D	241	LEU	0	-0.045	-0.016	32.769	0.005	0.005	0.000	0.000	0.000	0.000
236	D	242	THR	0	-0.028	-0.009	34.532	0.000	0.000	0.000	0.000	0.000	0.000
237	D	243	GLY	0	0.077	0.044	31.090	0.001	0.001	0.000	0.000	0.000	0.000
238	D	244	ILE	0	-0.072	-0.040	30.805	0.007	0.007	0.000	0.000	0.000	0.000
239	D	245	TYR	0	-0.027	-0.030	33.125	0.003	0.003	0.000	0.000	0.000	0.000
240	D	246	PHE	0	0.048	0.031	29.662	-0.001	-0.001	0.000	0.000	0.000	0.000
241	D	247	ALA	0	0.009	0.004	30.242	0.003	0.003	0.000	0.000	0.000	0.000
242	D	248	PHE	0	-0.016	-0.027	31.660	0.005	0.005	0.000	0.000	0.000	0.000
243	D	249	TYR	0	-0.034	-0.015	34.824	0.002	0.002	0.000	0.000	0.000	0.000
244	D	250	ASN	0	-0.039	-0.020	30.659	-0.004	-0.004	0.000	0.000	0.000	0.000
245	D	251	GLY	0	0.016	0.019	30.260	0.010	0.010	0.000	0.000	0.000	0.000
246	D	252	GLU	-1	-0.809	-0.905	26.555	0.191	0.191	0.000	0.000	0.000	0.000
247	D	253	TRP	0	0.023	0.013	30.186	-0.001	-0.001	0.000	0.000	0.000	0.000
248	D	254	ASP	-1	-0.841	-0.923	31.529	0.125	0.125	0.000	0.000	0.000	0.000
249	D	255	LEU	0	-0.070	-0.036	26.210	-0.001	-0.001	0.000	0.000	0.000	0.000
250	D	256	ALA	0	0.063	0.031	30.510	-0.004	-0.004	0.000	0.000	0.000	0.000
251	D	257	GLN	0	0.050	0.028	32.787	-0.011	-0.011	0.000	0.000	0.000	0.000
252	D	258	LYS	1	0.815	0.907	31.461	-0.145	-0.145	0.000	0.000	0.000	0.000
253	D	259	ALA	0	0.040	0.021	31.236	-0.004	-0.004	0.000	0.000	0.000	0.000
254	D	260	LEU	0	0.004	0.013	33.172	-0.006	-0.006	0.000	0.000	0.000	0.000
255	D	261	ASP	-1	-0.796	-0.891	36.736	0.074	0.074	0.000	0.000	0.000	0.000
256	D	262	ASP	-1	-0.824	-0.875	33.497	0.100	0.100	0.000	0.000	0.000	0.000
257	D	263	ILE	0	0.043	0.016	33.610	-0.004	-0.004	0.000	0.000	0.000	0.000
258	D	264	ILE	0	-0.016	0.007	37.095	-0.005	-0.005	0.000	0.000	0.000	0.000
259	D	265	TYR	0	0.000	-0.007	37.625	-0.002	-0.002	0.000	0.000	0.000	0.000
260	D	266	ARG	1	0.729	0.832	34.127	-0.066	-0.066	0.000	0.000	0.000	0.000
261	D	267	ALA	0	0.025	0.009	38.990	-0.004	-0.004	0.000	0.000	0.000	0.000
262	D	268	GLN	0	-0.015	-0.016	41.332	-0.001	-0.001	0.000	0.000	0.000	0.000
263	D	269	LEU	0	-0.074	-0.032	39.968	-0.003	-0.003	0.000	0.000	0.000	0.000
264	D	270	GLU	-1	-0.815	-0.868	39.088	0.046	0.046	0.000	0.000	0.000	0.000
265	D	271	LEU	0	-0.047	-0.018	42.524	-0.003	-0.003	0.000	0.000	0.000	0.000
266	D	272	TYR	0	-0.030	-0.022	38.660	-0.003	-0.003	0.000	0.000	0.000	0.000
267	D	273	PRO	0	0.039	0.009	44.093	0.002	0.002	0.000	0.000	0.000	0.000
268	D	274	GLU	-1	-0.780	-0.871	42.693	0.035	0.035	0.000	0.000	0.000	0.000
269	D	275	PRO	0	-0.035	-0.020	39.233	0.002	0.002	0.000	0.000	0.000	0.000
270	D	276	LEU	0	0.009	0.010	41.326	0.003	0.003	0.000	0.000	0.000	0.000
271	D	277	LEU	0	-0.015	0.002	43.705	0.001	0.001	0.000	0.000	0.000	0.000
272	D	278	VAL	0	0.016	0.003	40.466	0.001	0.001	0.000	0.000	0.000	0.000
273	D	279	ALA	0	0.027	0.008	40.241	0.002	0.002	0.000	0.000	0.000	0.000
274	D	280	ASN	0	-0.019	-0.015	41.630	0.004	0.004	0.000	0.000	0.000	0.000
275	D	281	ALA	0	-0.015	-0.003	44.984	0.000	0.000	0.000	0.000	0.000	0.000
276	D	282	ILE	0	0.014	0.012	38.537	0.001	0.001	0.000	0.000	0.000	0.000
277	D	283	LYS	1	0.838	0.901	40.728	-0.073	-0.073	0.000	0.000	0.000	0.000
278	D	284	ALA	0	-0.041	-0.018	43.247	0.001	0.001	0.000	0.000	0.000	0.000
279	D	285	SER	0	-0.060	-0.024	43.359	-0.001	-0.001	0.000	0.000	0.000	0.000
280	D	286	LEU	0	-0.038	-0.003	39.700	0.002	0.002	0.000	0.000	0.000	0.000
281	D	287	PRO	0	-0.021	-0.004	41.845	0.000	0.000	0.000	0.000	0.000	0.000

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