FMO DATABASE

FMODB ID: 4341N

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	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	281
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3764394.869493
FMO2-HF: Nuclear repulsion	3652972.730619
FMO2-HF: Total energy	-111422.138874
FMO2-MP2: Total energy	-111744.320763

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.
-11.213	-6.407	0.81	-2.102	-3.514	0.001

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 : 0.035 / q_NPA : 0.007

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	0.008	0.003	3.481	-2.531	-0.556	0.039	-0.968	-1.046	0.005
4	D	10	GLU	-1	-0.908	-0.965	2.363	-7.123	-4.974	0.765	-0.954	-1.960	-0.004
5	D	11	GLU	-1	-0.914	-0.951	4.087	-1.667	-1.220	0.000	-0.098	-0.350	0.000
6	D	12	TRP	0	0.034	0.019	6.320	0.680	0.680	0.000	0.000	0.000	0.000
7	D	13	LEU	0	-0.044	-0.015	6.156	0.117	0.117	0.000	0.000	0.000	0.000
8	D	14	SER	0	-0.100	-0.060	8.175	0.100	0.100	0.000	0.000	0.000	0.000
9	D	15	GLU	-1	-0.922	-0.978	10.015	-0.459	-0.459	0.000	0.000	0.000	0.000
10	D	16	PHE	0	-0.039	-0.022	11.818	0.109	0.109	0.000	0.000	0.000	0.000
11	D	17	LYS	1	0.879	0.956	10.407	0.622	0.622	0.000	0.000	0.000	0.000
12	D	18	THR	0	-0.020	-0.040	14.069	0.062	0.062	0.000	0.000	0.000	0.000
13	D	19	LEU	0	-0.055	-0.029	14.380	-0.094	-0.094	0.000	0.000	0.000	0.000
14	D	20	PRO	0	-0.049	-0.006	11.969	0.037	0.037	0.000	0.000	0.000	0.000
15	D	21	GLU	-1	-0.863	-0.903	15.261	-0.238	-0.238	0.000	0.000	0.000	0.000
16	D	22	THR	0	0.016	0.010	16.600	0.011	0.011	0.000	0.000	0.000	0.000
17	D	23	SER	0	-0.037	-0.017	19.069	0.025	0.025	0.000	0.000	0.000	0.000
18	D	24	LEU	0	0.014	-0.010	21.250	0.005	0.005	0.000	0.000	0.000	0.000
19	D	25	PRO	0	0.100	0.045	22.098	0.007	0.007	0.000	0.000	0.000	0.000
20	D	26	ASN	0	-0.029	-0.022	21.660	0.022	0.022	0.000	0.000	0.000	0.000
21	D	27	TYR	0	-0.029	-0.003	12.725	0.024	0.024	0.000	0.000	0.000	0.000
22	D	28	ALA	0	0.047	0.021	18.416	0.017	0.017	0.000	0.000	0.000	0.000
23	D	29	THR	0	-0.027	0.013	20.769	0.018	0.018	0.000	0.000	0.000	0.000
24	D	30	ASN	0	-0.043	-0.036	18.446	-0.023	-0.023	0.000	0.000	0.000	0.000
25	D	31	LEU	0	-0.005	-0.006	20.919	0.018	0.018	0.000	0.000	0.000	0.000
26	D	32	LYS	1	0.907	0.953	15.276	0.136	0.136	0.000	0.000	0.000	0.000
27	D	33	ASP	-1	-0.812	-0.888	15.115	0.196	0.196	0.000	0.000	0.000	0.000
28	D	34	LYS	1	0.968	0.973	12.667	-0.010	-0.010	0.000	0.000	0.000	0.000
29	D	35	SER	0	0.003	-0.005	12.803	0.109	0.109	0.000	0.000	0.000	0.000
30	D	36	SER	0	0.002	-0.003	8.369	0.098	0.098	0.000	0.000	0.000	0.000
31	D	37	LEU	0	0.057	0.041	7.929	0.431	0.431	0.000	0.000	0.000	0.000
32	D	38	VAL	0	0.039	0.025	9.316	0.230	0.230	0.000	0.000	0.000	0.000
33	D	39	SER	0	-0.030	-0.019	10.914	0.018	0.018	0.000	0.000	0.000	0.000
34	D	40	SER	0	-0.077	-0.048	6.113	0.042	0.042	0.000	0.000	0.000	0.000
35	D	41	LEU	0	0.055	0.027	8.249	0.152	0.152	0.000	0.000	0.000	0.000
36	D	42	TYR	0	0.022	0.005	9.823	-0.136	-0.136	0.000	0.000	0.000	0.000
37	D	43	LYS	1	0.905	0.945	9.285	-1.499	-1.499	0.000	0.000	0.000	0.000
38	D	44	VAL	0	0.007	0.014	7.341	-0.062	-0.062	0.000	0.000	0.000	0.000
39	D	45	ILE	0	-0.020	0.001	10.045	-0.208	-0.208	0.000	0.000	0.000	0.000
40	D	46	GLN	0	-0.085	-0.042	13.688	-0.110	-0.110	0.000	0.000	0.000	0.000
41	D	47	GLU	-1	-0.975	-0.975	10.652	0.847	0.847	0.000	0.000	0.000	0.000
42	D	48	PRO	0	0.023	0.005	13.679	0.001	0.001	0.000	0.000	0.000	0.000
43	D	49	GLN	0	-0.069	-0.042	14.343	-0.046	-0.046	0.000	0.000	0.000	0.000
44	D	50	SER	0	0.057	0.025	8.993	0.051	0.051	0.000	0.000	0.000	0.000
45	D	51	GLU	-1	-0.926	-0.960	7.834	-0.392	-0.392	0.000	0.000	0.000	0.000
46	D	52	LEU	0	0.010	0.000	3.693	-0.222	0.013	0.006	-0.082	-0.158	0.000
47	D	53	LEU	0	-0.004	-0.002	7.829	-0.030	-0.030	0.000	0.000	0.000	0.000
48	D	54	GLU	-1	-0.867	-0.941	11.317	-0.039	-0.039	0.000	0.000	0.000	0.000
49	D	55	PRO	0	-0.018	-0.001	8.917	-0.013	-0.013	0.000	0.000	0.000	0.000
50	D	56	VAL	0	0.047	0.023	8.477	-0.015	-0.015	0.000	0.000	0.000	0.000
51	D	57	CYS	0	-0.050	-0.028	11.044	-0.027	-0.027	0.000	0.000	0.000	0.000
52	D	58	HIS	0	-0.024	-0.022	14.336	-0.039	-0.039	0.000	0.000	0.000	0.000
53	D	59	GLN	0	0.023	0.017	10.960	-0.034	-0.034	0.000	0.000	0.000	0.000
54	D	60	LEU	0	-0.018	-0.004	13.848	-0.006	-0.006	0.000	0.000	0.000	0.000
55	D	61	PHE	0	0.001	-0.013	16.140	-0.014	-0.014	0.000	0.000	0.000	0.000
56	D	62	GLU	-1	-0.898	-0.953	17.438	-0.058	-0.058	0.000	0.000	0.000	0.000
57	D	63	PHE	0	-0.046	-0.033	14.615	-0.008	-0.008	0.000	0.000	0.000	0.000
58	D	64	TYR	0	-0.102	-0.138	19.111	0.001	0.001	0.000	0.000	0.000	0.000
59	D	65	ARG	1	0.889	0.963	21.825	0.031	0.031	0.000	0.000	0.000	0.000
60	D	66	SER	0	-0.074	-0.028	22.109	-0.010	-0.010	0.000	0.000	0.000	0.000
61	D	67	GLY	0	0.052	0.013	24.032	0.009	0.009	0.000	0.000	0.000	0.000
62	D	68	GLU	-1	-0.930	-0.975	22.904	-0.033	-0.033	0.000	0.000	0.000	0.000
63	D	69	GLU	-1	-0.884	-0.953	24.039	0.040	0.040	0.000	0.000	0.000	0.000
64	D	70	GLN	0	-0.018	-0.010	22.285	0.021	0.021	0.000	0.000	0.000	0.000
65	D	71	LEU	0	0.007	0.012	18.058	0.024	0.024	0.000	0.000	0.000	0.000
66	D	72	LEU	0	0.038	0.033	19.913	0.029	0.029	0.000	0.000	0.000	0.000
67	D	73	GLN	0	0.005	-0.005	22.068	0.025	0.025	0.000	0.000	0.000	0.000
68	D	74	PHE	0	-0.035	-0.009	12.853	0.030	0.030	0.000	0.000	0.000	0.000
69	D	75	THR	0	0.010	-0.016	17.482	0.057	0.057	0.000	0.000	0.000	0.000
70	D	76	LEU	0	-0.009	-0.002	18.521	0.034	0.034	0.000	0.000	0.000	0.000
71	D	77	GLN	0	0.025	0.008	16.584	0.007	0.007	0.000	0.000	0.000	0.000
72	D	78	PHE	0	-0.015	-0.005	13.649	0.029	0.029	0.000	0.000	0.000	0.000
73	D	79	LEU	0	-0.006	0.016	18.208	0.010	0.010	0.000	0.000	0.000	0.000
74	D	80	PRO	0	0.009	0.010	21.311	-0.007	-0.007	0.000	0.000	0.000	0.000
75	D	81	GLU	-1	-0.843	-0.949	16.859	0.385	0.385	0.000	0.000	0.000	0.000
76	D	82	LEU	0	0.006	0.006	16.259	0.001	0.001	0.000	0.000	0.000	0.000
77	D	83	ILE	0	-0.008	0.000	19.609	-0.020	-0.020	0.000	0.000	0.000	0.000
78	D	84	TRP	0	-0.015	-0.023	20.778	-0.037	-0.037	0.000	0.000	0.000	0.000
79	D	85	CYS	0	-0.002	0.002	17.097	-0.029	-0.029	0.000	0.000	0.000	0.000
80	D	86	TYR	0	0.025	0.013	20.687	-0.026	-0.026	0.000	0.000	0.000	0.000
81	D	87	LEU	0	-0.052	-0.037	22.839	-0.019	-0.019	0.000	0.000	0.000	0.000
82	D	88	ALA	0	-0.047	-0.017	22.648	-0.015	-0.015	0.000	0.000	0.000	0.000
83	D	89	VAL	0	0.036	0.019	20.458	-0.012	-0.012	0.000	0.000	0.000	0.000
84	D	90	SER	0	-0.035	-0.005	23.676	-0.022	-0.022	0.000	0.000	0.000	0.000
85	D	91	ALA	0	-0.055	-0.014	26.988	-0.015	-0.015	0.000	0.000	0.000	0.000
86	D	92	SER	0	-0.013	0.015	26.017	-0.001	-0.001	0.000	0.000	0.000	0.000
87	D	93	ARG	1	0.836	0.885	28.158	-0.115	-0.115	0.000	0.000	0.000	0.000
88	D	94	ASN	0	-0.019	-0.010	24.756	-0.004	-0.004	0.000	0.000	0.000	0.000
89	D	95	VAL	0	0.031	-0.001	21.394	0.003	0.003	0.000	0.000	0.000	0.000
90	D	96	HIS	0	0.052	0.039	22.432	0.004	0.004	0.000	0.000	0.000	0.000
91	D	97	SER	0	-0.007	-0.007	21.591	0.023	0.023	0.000	0.000	0.000	0.000
92	D	98	SER	0	0.032	0.015	17.329	-0.022	-0.022	0.000	0.000	0.000	0.000
93	D	99	GLY	0	0.015	0.010	19.320	-0.024	-0.024	0.000	0.000	0.000	0.000
94	D	100	CYS	0	0.003	0.005	16.467	-0.018	-0.018	0.000	0.000	0.000	0.000
95	D	101	ILE	0	0.074	0.027	16.723	-0.009	-0.009	0.000	0.000	0.000	0.000
96	D	102	GLU	-1	-0.893	-0.959	19.092	0.138	0.138	0.000	0.000	0.000	0.000
97	D	103	ALA	0	0.017	0.017	20.708	-0.011	-0.011	0.000	0.000	0.000	0.000
98	D	104	LEU	0	0.000	0.013	17.032	-0.012	-0.012	0.000	0.000	0.000	0.000
99	D	105	LEU	0	-0.027	-0.020	20.730	-0.012	-0.012	0.000	0.000	0.000	0.000
100	D	106	LEU	0	-0.018	-0.004	23.394	-0.009	-0.009	0.000	0.000	0.000	0.000
101	D	107	GLY	0	0.021	0.025	24.064	-0.010	-0.010	0.000	0.000	0.000	0.000
102	D	108	VAL	0	0.030	0.008	22.081	-0.009	-0.009	0.000	0.000	0.000	0.000
103	D	109	TYR	0	-0.031	-0.011	25.009	-0.005	-0.005	0.000	0.000	0.000	0.000
104	D	110	ASN	0	-0.006	-0.045	27.898	-0.008	-0.008	0.000	0.000	0.000	0.000
105	D	111	LEU	0	0.030	0.010	24.786	-0.005	-0.005	0.000	0.000	0.000	0.000
106	D	112	GLU	-1	-0.802	-0.824	27.933	0.057	0.057	0.000	0.000	0.000	0.000
107	D	113	ILE	0	-0.127	-0.055	30.369	-0.004	-0.004	0.000	0.000	0.000	0.000
108	D	114	VAL	0	-0.047	-0.025	32.598	-0.003	-0.003	0.000	0.000	0.000	0.000
109	D	115	ASP	-1	-0.924	-0.941	31.753	0.013	0.013	0.000	0.000	0.000	0.000
110	D	116	LYS	1	0.809	0.930	33.814	-0.021	-0.021	0.000	0.000	0.000	0.000
111	D	117	GLN	0	0.006	-0.012	36.490	-0.003	-0.003	0.000	0.000	0.000	0.000
112	D	118	GLY	0	0.036	0.034	37.128	-0.003	-0.003	0.000	0.000	0.000	0.000
113	D	119	HIS	0	-0.060	-0.031	38.152	0.001	0.001	0.000	0.000	0.000	0.000
114	D	120	THR	0	0.085	0.035	38.278	0.001	0.001	0.000	0.000	0.000	0.000
115	D	121	LYS	1	0.926	0.972	32.827	-0.046	-0.046	0.000	0.000	0.000	0.000
116	D	122	VAL	0	-0.050	-0.038	38.358	0.002	0.002	0.000	0.000	0.000	0.000
117	D	123	LEU	0	-0.021	0.002	35.973	-0.002	-0.002	0.000	0.000	0.000	0.000
118	D	124	SER	0	-0.011	-0.015	40.588	0.000	0.000	0.000	0.000	0.000	0.000
119	D	125	PHE	0	0.019	0.015	43.526	0.000	0.000	0.000	0.000	0.000	0.000
120	D	126	THR	0	-0.021	-0.026	45.384	-0.002	-0.002	0.000	0.000	0.000	0.000
121	D	127	ILE	0	0.044	0.042	48.612	0.002	0.002	0.000	0.000	0.000	0.000
122	D	128	PRO	0	0.010	0.001	49.957	-0.002	-0.002	0.000	0.000	0.000	0.000
123	D	129	SER	0	0.025	0.008	53.055	0.000	0.000	0.000	0.000	0.000	0.000
124	D	130	LEU	0	0.055	0.029	56.382	-0.001	-0.001	0.000	0.000	0.000	0.000
125	D	131	SER	0	0.040	0.019	58.836	-0.001	-0.001	0.000	0.000	0.000	0.000
126	D	132	LYS	1	0.901	0.953	55.646	-0.021	-0.021	0.000	0.000	0.000	0.000
127	D	133	PRO	0	0.018	0.005	58.521	0.001	0.001	0.000	0.000	0.000	0.000
128	D	134	SER	0	-0.082	-0.112	54.406	0.000	0.000	0.000	0.000	0.000	0.000
129	D	135	VAL	0	-0.003	-0.006	51.019	-0.001	-0.001	0.000	0.000	0.000	0.000
130	D	136	TYR	0	-0.007	-0.011	48.702	0.001	0.001	0.000	0.000	0.000	0.000
131	D	137	HIS	0	0.002	0.091	55.034	0.001	0.001	0.000	0.000	0.000	0.000
132	D	138	GLU	-1	-0.853	-0.924	58.439	0.017	0.017	0.000	0.000	0.000	0.000
133	D	139	PRO	0	-0.031	-0.020	61.470	0.001	0.001	0.000	0.000	0.000	0.000
134	D	140	SER	0	0.040	0.004	63.200	0.000	0.000	0.000	0.000	0.000	0.000
135	D	141	SER	0	-0.041	-0.007	63.358	0.000	0.000	0.000	0.000	0.000	0.000
136	D	142	ILE	0	-0.049	-0.011	60.409	0.000	0.000	0.000	0.000	0.000	0.000
137	D	143	GLY	0	0.050	0.028	64.510	-0.001	-0.001	0.000	0.000	0.000	0.000
138	D	144	SER	0	0.053	-0.002	66.669	0.001	0.001	0.000	0.000	0.000	0.000
139	D	145	MET	0	0.003	0.002	67.822	0.001	0.001	0.000	0.000	0.000	0.000
140	D	146	ALA	0	0.039	0.015	63.760	0.001	0.001	0.000	0.000	0.000	0.000
141	D	147	LEU	0	-0.078	-0.026	62.240	0.001	0.001	0.000	0.000	0.000	0.000
142	D	148	THR	0	-0.096	-0.015	63.581	0.000	0.000	0.000	0.000	0.000	0.000
143	D	149	GLU	-1	-0.818	-0.911	64.680	0.024	0.024	0.000	0.000	0.000	0.000
144	D	150	SER	0	-0.113	-0.096	66.772	-0.001	-0.001	0.000	0.000	0.000	0.000
145	D	151	ALA	0	-0.023	0.001	67.958	-0.001	-0.001	0.000	0.000	0.000	0.000
146	D	152	LEU	0	-0.046	-0.011	61.924	0.000	0.000	0.000	0.000	0.000	0.000
147	D	153	SER	0	0.030	0.021	62.758	0.000	0.000	0.000	0.000	0.000	0.000
148	D	154	GLN	0	0.000	-0.005	56.260	0.002	0.002	0.000	0.000	0.000	0.000
149	D	155	HIS	0	0.058	0.020	54.833	-0.001	-0.001	0.000	0.000	0.000	0.000
150	D	156	GLY	0	0.012	0.028	55.071	0.001	0.001	0.000	0.000	0.000	0.000
151	D	157	LEU	0	-0.043	-0.038	54.242	-0.001	-0.001	0.000	0.000	0.000	0.000
152	D	158	SER	0	-0.046	-0.038	53.533	0.000	0.000	0.000	0.000	0.000	0.000
153	D	159	LYS	1	0.941	0.966	48.584	-0.021	-0.021	0.000	0.000	0.000	0.000
154	D	160	VAL	0	0.021	0.024	46.512	-0.001	-0.001	0.000	0.000	0.000	0.000
155	D	161	VAL	0	-0.005	-0.017	43.027	0.001	0.001	0.000	0.000	0.000	0.000
156	D	162	TYR	0	0.009	0.005	37.916	-0.001	-0.001	0.000	0.000	0.000	0.000
157	D	163	SER	0	0.006	0.000	36.415	0.003	0.003	0.000	0.000	0.000	0.000
158	D	164	GLY	0	0.028	0.048	39.373	-0.002	-0.002	0.000	0.000	0.000	0.000
159	D	165	PRO	0	-0.036	-0.020	39.854	-0.001	-0.001	0.000	0.000	0.000	0.000
160	D	166	HIS	0	0.042	-0.004	35.610	0.000	0.000	0.000	0.000	0.000	0.000
161	D	167	PRO	0	-0.008	0.007	37.159	-0.003	-0.003	0.000	0.000	0.000	0.000
162	D	168	GLN	0	0.046	0.000	32.591	0.004	0.004	0.000	0.000	0.000	0.000
163	D	169	ARG	1	0.826	0.921	32.040	-0.042	-0.042	0.000	0.000	0.000	0.000
164	D	170	GLU	-1	-0.791	-0.886	30.793	0.020	0.020	0.000	0.000	0.000	0.000
165	D	171	MET	0	-0.017	-0.005	29.430	0.000	0.000	0.000	0.000	0.000	0.000
166	D	172	LEU	0	0.010	0.014	26.368	0.000	0.000	0.000	0.000	0.000	0.000
167	D	173	THR	0	-0.025	-0.030	30.142	-0.003	-0.003	0.000	0.000	0.000	0.000
168	D	174	ALA	0	0.021	-0.008	33.085	0.004	0.004	0.000	0.000	0.000	0.000
169	D	175	GLN	0	-0.014	-0.006	34.695	0.001	0.001	0.000	0.000	0.000	0.000
170	D	176	ASN	0	0.078	0.034	32.886	0.006	0.006	0.000	0.000	0.000	0.000
171	D	177	ARG	1	0.980	1.012	29.910	-0.097	-0.097	0.000	0.000	0.000	0.000
172	D	178	PHE	0	0.024	0.000	30.950	0.007	0.007	0.000	0.000	0.000	0.000
173	D	179	GLU	-1	-0.939	-0.942	33.136	0.056	0.056	0.000	0.000	0.000	0.000
174	D	180	VAL	0	-0.009	-0.005	28.567	0.002	0.002	0.000	0.000	0.000	0.000
175	D	181	LEU	0	0.009	0.001	26.523	0.004	0.004	0.000	0.000	0.000	0.000
176	D	182	THR	0	-0.057	-0.044	29.629	0.007	0.007	0.000	0.000	0.000	0.000
177	D	183	PHE	0	0.004	-0.003	31.115	0.001	0.001	0.000	0.000	0.000	0.000
178	D	184	LEU	0	0.042	0.022	25.272	0.000	0.000	0.000	0.000	0.000	0.000
179	D	185	LEU	0	-0.015	-0.003	27.583	0.006	0.006	0.000	0.000	0.000	0.000
180	D	186	LEU	0	-0.031	-0.011	29.235	0.000	0.000	0.000	0.000	0.000	0.000
181	D	187	CYS	0	-0.033	-0.024	28.229	-0.005	-0.005	0.000	0.000	0.000	0.000
182	D	188	TYR	0	-0.030	-0.035	23.362	-0.006	-0.006	0.000	0.000	0.000	0.000
183	D	189	ASN	0	-0.053	-0.054	27.725	0.008	0.008	0.000	0.000	0.000	0.000
184	D	190	ALA	0	-0.033	-0.006	30.960	-0.004	-0.004	0.000	0.000	0.000	0.000
185	D	191	ALA	0	-0.001	0.006	27.347	-0.007	-0.007	0.000	0.000	0.000	0.000
186	D	192	LEU	0	0.031	0.011	27.757	0.009	0.009	0.000	0.000	0.000	0.000
187	D	193	THR	0	-0.029	-0.010	28.398	0.007	0.007	0.000	0.000	0.000	0.000
188	D	194	TYR	0	-0.030	-0.010	25.998	0.001	0.001	0.000	0.000	0.000	0.000
189	D	195	MET	0	-0.054	-0.003	23.760	0.020	0.020	0.000	0.000	0.000	0.000
190	D	196	PRO	0	0.028	0.022	20.025	-0.005	-0.005	0.000	0.000	0.000	0.000
191	D	197	SER	0	0.078	0.012	22.992	0.005	0.005	0.000	0.000	0.000	0.000
192	D	198	VAL	0	0.016	0.015	17.699	-0.002	-0.002	0.000	0.000	0.000	0.000
193	D	199	SER	0	0.014	0.035	20.757	0.000	0.000	0.000	0.000	0.000	0.000
194	D	200	LEU	0	0.081	0.053	21.671	-0.007	-0.007	0.000	0.000	0.000	0.000
195	D	201	GLN	0	-0.041	-0.026	22.708	0.017	0.017	0.000	0.000	0.000	0.000
196	D	202	SER	0	-0.046	-0.027	20.578	-0.009	-0.009	0.000	0.000	0.000	0.000
197	D	203	LEU	0	0.040	0.029	22.537	-0.011	-0.011	0.000	0.000	0.000	0.000
198	D	204	CYS	0	-0.027	-0.002	25.515	-0.017	-0.017	0.000	0.000	0.000	0.000
199	D	205	GLN	0	-0.043	-0.032	22.689	0.004	0.004	0.000	0.000	0.000	0.000
200	D	206	ILE	0	-0.007	0.011	21.434	-0.014	-0.014	0.000	0.000	0.000	0.000
201	D	207	CYS	0	-0.008	-0.007	25.762	-0.016	-0.016	0.000	0.000	0.000	0.000
202	D	208	SER	0	-0.053	-0.087	29.193	-0.011	-0.011	0.000	0.000	0.000	0.000
203	D	209	ARG	1	0.931	0.957	23.668	-0.271	-0.271	0.000	0.000	0.000	0.000
204	D	210	ILE	0	0.017	0.011	26.826	-0.009	-0.009	0.000	0.000	0.000	0.000
205	D	211	CYS	0	-0.061	-0.005	29.756	-0.014	-0.014	0.000	0.000	0.000	0.000
206	D	212	VAL	0	-0.034	-0.025	31.700	-0.010	-0.010	0.000	0.000	0.000	0.000
207	D	213	CYS	0	-0.020	0.022	29.247	-0.003	-0.003	0.000	0.000	0.000	0.000
208	D	214	GLY	0	0.008	-0.024	31.550	0.000	0.000	0.000	0.000	0.000	0.000
209	D	215	TYR	0	-0.065	-0.035	34.160	-0.010	-0.010	0.000	0.000	0.000	0.000
210	D	216	PRO	0	0.038	0.004	35.668	0.006	0.006	0.000	0.000	0.000	0.000
211	D	217	ARG	1	0.919	0.972	35.673	-0.100	-0.100	0.000	0.000	0.000	0.000
212	D	218	GLN	0	0.042	0.041	29.490	0.018	0.018	0.000	0.000	0.000	0.000
213	D	219	HIS	0	0.052	0.021	32.389	0.012	0.012	0.000	0.000	0.000	0.000
214	D	220	VAL	0	-0.066	-0.030	34.252	0.002	0.002	0.000	0.000	0.000	0.000
215	D	221	ARG	1	0.839	0.914	31.226	-0.128	-0.128	0.000	0.000	0.000	0.000
216	D	222	LYS	1	0.867	0.945	30.290	-0.122	-0.122	0.000	0.000	0.000	0.000
217	D	223	TYR	0	-0.048	-0.026	27.168	0.017	0.017	0.000	0.000	0.000	0.000
218	D	224	LYS	1	0.959	0.972	24.996	-0.203	-0.203	0.000	0.000	0.000	0.000
219	D	225	GLY	0	0.049	0.021	24.411	0.023	0.023	0.000	0.000	0.000	0.000
220	D	226	ILE	0	0.000	0.020	24.738	-0.016	-0.016	0.000	0.000	0.000	0.000
221	D	227	SER	0	0.030	0.017	27.393	0.001	0.001	0.000	0.000	0.000	0.000
222	D	228	SER	0	-0.033	-0.027	30.617	-0.015	-0.015	0.000	0.000	0.000	0.000
223	D	229	ARG	1	0.921	0.966	31.829	-0.079	-0.079	0.000	0.000	0.000	0.000
224	D	230	ILE	0	0.063	0.038	28.553	-0.006	-0.006	0.000	0.000	0.000	0.000
225	D	231	PRO	0	-0.009	0.033	32.801	-0.001	-0.001	0.000	0.000	0.000	0.000
226	D	232	VAL	0	0.038	0.011	32.494	0.004	0.004	0.000	0.000	0.000	0.000
227	D	233	SER	0	0.035	0.020	35.171	-0.004	-0.004	0.000	0.000	0.000	0.000
228	D	234	SER	0	0.081	0.021	36.754	0.006	0.006	0.000	0.000	0.000	0.000
229	D	235	GLY	0	0.051	0.012	38.161	0.002	0.002	0.000	0.000	0.000	0.000
230	D	236	PHE	0	0.033	0.016	28.635	0.002	0.002	0.000	0.000	0.000	0.000
231	D	237	MET	0	0.029	0.004	33.792	0.006	0.006	0.000	0.000	0.000	0.000
232	D	238	VAL	0	0.013	0.009	35.655	0.002	0.002	0.000	0.000	0.000	0.000
233	D	239	GLN	0	0.005	-0.006	32.889	0.003	0.003	0.000	0.000	0.000	0.000
234	D	240	MET	0	-0.014	0.004	30.018	0.004	0.004	0.000	0.000	0.000	0.000
235	D	241	LEU	0	-0.029	-0.009	32.751	0.004	0.004	0.000	0.000	0.000	0.000
236	D	242	THR	0	-0.022	0.009	33.887	-0.004	-0.004	0.000	0.000	0.000	0.000
237	D	243	GLY	0	0.071	0.031	30.830	-0.001	-0.001	0.000	0.000	0.000	0.000
238	D	244	ILE	0	-0.053	-0.032	30.640	0.006	0.006	0.000	0.000	0.000	0.000
239	D	245	TYR	0	-0.004	-0.003	32.912	-0.001	-0.001	0.000	0.000	0.000	0.000
240	D	246	PHE	0	0.029	0.015	29.720	-0.004	-0.004	0.000	0.000	0.000	0.000
241	D	247	ALA	0	0.015	0.016	30.071	0.000	0.000	0.000	0.000	0.000	0.000
242	D	248	PHE	0	-0.021	-0.013	31.625	0.002	0.002	0.000	0.000	0.000	0.000
243	D	249	TYR	0	-0.043	-0.022	34.871	-0.003	-0.003	0.000	0.000	0.000	0.000
244	D	250	ASN	0	-0.061	-0.045	30.907	-0.007	-0.007	0.000	0.000	0.000	0.000
245	D	251	GLY	0	0.000	0.006	30.368	0.008	0.008	0.000	0.000	0.000	0.000
246	D	252	GLU	-1	-0.869	-0.925	27.214	0.193	0.193	0.000	0.000	0.000	0.000
247	D	253	TRP	0	0.048	0.018	30.414	0.000	0.000	0.000	0.000	0.000	0.000
248	D	254	ASP	-1	-0.893	-0.957	31.624	0.128	0.128	0.000	0.000	0.000	0.000
249	D	255	LEU	0	-0.054	-0.038	26.090	-0.001	-0.001	0.000	0.000	0.000	0.000
250	D	256	ALA	0	0.085	0.040	30.480	0.001	0.001	0.000	0.000	0.000	0.000
251	D	257	GLN	0	0.028	0.014	32.637	-0.008	-0.008	0.000	0.000	0.000	0.000
252	D	258	LYS	1	0.888	0.948	30.137	-0.166	-0.166	0.000	0.000	0.000	0.000
253	D	259	ALA	0	0.017	0.009	30.918	-0.003	-0.003	0.000	0.000	0.000	0.000
254	D	260	LEU	0	0.021	0.022	32.832	-0.005	-0.005	0.000	0.000	0.000	0.000
255	D	261	ASP	-1	-0.897	-0.952	36.349	0.094	0.094	0.000	0.000	0.000	0.000
256	D	262	ASP	-1	-0.815	-0.864	33.130	0.127	0.127	0.000	0.000	0.000	0.000
257	D	263	ILE	0	0.039	0.011	33.456	-0.004	-0.004	0.000	0.000	0.000	0.000
258	D	264	ILE	0	-0.011	0.003	36.658	-0.006	-0.006	0.000	0.000	0.000	0.000
259	D	265	TYR	0	-0.025	-0.024	37.591	-0.003	-0.003	0.000	0.000	0.000	0.000
260	D	266	ARG	1	0.737	0.838	34.171	-0.106	-0.106	0.000	0.000	0.000	0.000
261	D	267	ALA	0	0.036	0.019	38.877	-0.004	-0.004	0.000	0.000	0.000	0.000
262	D	268	GLN	0	-0.040	-0.013	41.135	-0.003	-0.003	0.000	0.000	0.000	0.000
263	D	269	LEU	0	-0.074	-0.041	40.069	-0.003	-0.003	0.000	0.000	0.000	0.000
264	D	270	GLU	-1	-0.839	-0.924	39.166	0.079	0.079	0.000	0.000	0.000	0.000
265	D	271	LEU	0	-0.054	-0.006	42.540	-0.004	-0.004	0.000	0.000	0.000	0.000
266	D	272	TYR	0	-0.033	-0.015	38.891	-0.003	-0.003	0.000	0.000	0.000	0.000
267	D	273	PRO	0	0.027	0.004	44.007	0.002	0.002	0.000	0.000	0.000	0.000
268	D	274	GLU	-1	-0.838	-0.924	42.703	0.058	0.058	0.000	0.000	0.000	0.000
269	D	275	PRO	0	-0.033	-0.019	39.145	0.001	0.001	0.000	0.000	0.000	0.000
270	D	276	LEU	0	0.030	0.014	41.151	0.002	0.002	0.000	0.000	0.000	0.000
271	D	277	LEU	0	0.002	0.011	43.581	0.000	0.000	0.000	0.000	0.000	0.000
272	D	278	VAL	0	0.006	-0.002	40.205	-0.001	-0.001	0.000	0.000	0.000	0.000
273	D	279	ALA	0	0.037	0.009	40.095	0.001	0.001	0.000	0.000	0.000	0.000
274	D	280	ASN	0	-0.029	-0.017	41.497	0.003	0.003	0.000	0.000	0.000	0.000
275	D	281	ALA	0	-0.008	0.002	44.390	-0.001	-0.001	0.000	0.000	0.000	0.000
276	D	282	ILE	0	0.015	0.009	38.241	-0.001	-0.001	0.000	0.000	0.000	0.000
277	D	283	LYS	1	0.939	0.966	42.249	-0.079	-0.079	0.000	0.000	0.000	0.000
278	D	284	ALA	0	-0.038	-0.020	43.333	-0.001	-0.001	0.000	0.000	0.000	0.000
279	D	285	SER	0	-0.078	-0.033	43.412	-0.001	-0.001	0.000	0.000	0.000	0.000
280	D	286	LEU	0	-0.051	-0.007	39.373	0.000	0.000	0.000	0.000	0.000	0.000
281	D	287	PRO	0	-0.026	0.001	41.860	-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)