FMO DATABASE

FMODB ID: GN3N1

Calculation Name: 3OC5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3OC5

Chain ID: A

ChEMBL ID:

UniProt ID: P0C6Q5

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	293
LigandResidueName
LigandFragmentNumber	0
LigandCharge	DGL=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4018526.330709
FMO2-HF: Nuclear repulsion	3902007.352454
FMO2-HF: Total energy	-116518.978255
FMO2-MP2: Total energy	-116860.576794

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:25:DGL)

Summations of interaction energy for fragment #1(A:25:DGL)

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.
12.204	16.451	2.822	-2.536	-4.534	0.006

Interaction energy analysis for fragmet #1(A:25:DGL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.868 / q_NPA : -0.923

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	27	LEU	0	0.021	-0.010	3.621	-8.349	-5.684	0.024	-1.420	-1.269	0.009
4	A	28	ARG	1	0.897	0.948	5.077	-37.487	-37.487	0.000	0.000	0.000	0.000
5	A	29	TYR	0	0.060	0.073	2.281	-6.901	-5.518	2.800	-1.082	-3.102	-0.003
6	A	30	PRO	0	0.017	0.007	4.366	-2.643	-2.543	-0.001	-0.032	-0.068	0.000
7	A	31	TYR	0	0.052	-0.008	6.369	-1.463	-1.463	0.000	0.000	0.000	0.000
8	A	32	LEU	0	-0.038	-0.019	6.707	-2.394	-2.394	0.000	0.000	0.000	0.000
9	A	33	GLU	-1	-0.750	-0.866	4.931	46.943	47.042	-0.001	-0.002	-0.095	0.000
10	A	34	CYS	0	-0.034	0.004	8.201	-1.430	-1.430	0.000	0.000	0.000	0.000
11	A	35	ILE	0	-0.010	0.008	11.106	-1.833	-1.833	0.000	0.000	0.000	0.000
12	A	36	LYS	1	0.796	0.893	7.125	-41.347	-41.347	0.000	0.000	0.000	0.000
13	A	37	ILE	0	-0.040	-0.008	11.551	-1.339	-1.339	0.000	0.000	0.000	0.000
14	A	38	GLY	0	0.023	0.005	14.036	-1.183	-1.183	0.000	0.000	0.000	0.000
15	A	39	MET	0	-0.042	0.009	14.598	-0.602	-0.602	0.000	0.000	0.000	0.000
16	A	40	SER	0	-0.011	-0.030	16.289	0.711	0.711	0.000	0.000	0.000	0.000
17	A	41	ARG	1	0.938	0.944	15.740	-17.215	-17.215	0.000	0.000	0.000	0.000
18	A	42	ASP	-1	-0.882	-0.914	18.242	13.497	13.497	0.000	0.000	0.000	0.000
19	A	43	TYR	0	0.006	0.020	19.610	-0.549	-0.549	0.000	0.000	0.000	0.000
20	A	44	LEU	0	0.024	0.017	12.462	0.575	0.575	0.000	0.000	0.000	0.000
21	A	45	GLU	-1	-0.782	-0.891	14.812	15.694	15.694	0.000	0.000	0.000	0.000
22	A	46	ASN	0	0.046	-0.003	16.474	-0.309	-0.309	0.000	0.000	0.000	0.000
23	A	48	VAL	0	0.020	0.012	10.889	1.581	1.581	0.000	0.000	0.000	0.000
24	A	49	LYS	1	0.745	0.870	13.094	-14.793	-14.793	0.000	0.000	0.000	0.000
25	A	50	VAL	0	0.029	0.009	15.010	-0.815	-0.815	0.000	0.000	0.000	0.000
26	A	51	SER	0	-0.020	0.002	12.430	0.689	0.689	0.000	0.000	0.000	0.000
27	A	52	PHE	0	0.001	-0.018	6.162	-0.225	-0.225	0.000	0.000	0.000	0.000
28	A	53	PRO	0	-0.007	0.008	12.013	-0.705	-0.705	0.000	0.000	0.000	0.000
29	A	54	THR	0	0.023	0.009	14.869	0.775	0.775	0.000	0.000	0.000	0.000
30	A	55	SER	0	-0.027	-0.029	16.580	0.233	0.233	0.000	0.000	0.000	0.000
31	A	56	GLN	0	-0.068	-0.051	14.471	-0.103	-0.103	0.000	0.000	0.000	0.000
32	A	57	ASP	-1	-0.779	-0.897	12.900	19.825	19.825	0.000	0.000	0.000	0.000
33	A	58	MET	0	-0.014	0.004	7.812	0.598	0.598	0.000	0.000	0.000	0.000
34	A	59	PHE	0	-0.030	-0.004	8.791	2.676	2.676	0.000	0.000	0.000	0.000
35	A	60	TYR	0	0.010	-0.024	10.686	0.384	0.384	0.000	0.000	0.000	0.000
36	A	61	ASP	-1	-0.891	-0.928	6.125	32.671	32.671	0.000	0.000	0.000	0.000
37	A	62	ALA	0	-0.058	-0.010	6.823	3.872	3.872	0.000	0.000	0.000	0.000
38	A	63	TYR	0	-0.051	-0.030	8.592	-1.138	-1.138	0.000	0.000	0.000	0.000
39	A	64	PRO	0	0.006	-0.001	10.218	1.353	1.353	0.000	0.000	0.000	0.000
40	A	65	SER	0	-0.015	-0.005	11.212	-0.989	-0.989	0.000	0.000	0.000	0.000
41	A	66	THR	0	-0.050	-0.032	13.304	-0.581	-0.581	0.000	0.000	0.000	0.000
42	A	67	GLU	-1	-0.851	-0.940	16.881	14.994	14.994	0.000	0.000	0.000	0.000
43	A	68	SER	0	-0.032	-0.034	20.490	0.062	0.062	0.000	0.000	0.000	0.000
44	A	69	ASP	-1	-0.896	-0.917	20.629	13.086	13.086	0.000	0.000	0.000	0.000
45	A	70	GLY	0	-0.011	-0.025	20.535	-0.541	-0.541	0.000	0.000	0.000	0.000
46	A	71	ALA	0	-0.042	-0.008	16.054	0.756	0.756	0.000	0.000	0.000	0.000
47	A	72	LYS	1	0.812	0.906	9.827	-26.305	-26.305	0.000	0.000	0.000	0.000
48	A	73	THR	0	-0.043	-0.021	16.019	-0.516	-0.516	0.000	0.000	0.000	0.000
49	A	74	ARG	1	0.851	0.919	14.861	-17.141	-17.141	0.000	0.000	0.000	0.000
50	A	75	THR	0	0.000	-0.029	15.070	1.125	1.125	0.000	0.000	0.000	0.000
51	A	76	LYS	1	0.857	0.917	16.648	-17.894	-17.894	0.000	0.000	0.000	0.000
52	A	77	GLU	-1	-0.819	-0.893	18.171	15.310	15.310	0.000	0.000	0.000	0.000
53	A	78	ASP	-1	-0.769	-0.816	20.349	13.200	13.200	0.000	0.000	0.000	0.000
54	A	79	PHE	0	0.040	0.013	18.824	-0.608	-0.608	0.000	0.000	0.000	0.000
55	A	80	SER	0	-0.006	-0.003	21.084	-0.738	-0.738	0.000	0.000	0.000	0.000
56	A	81	ALA	0	0.005	-0.003	23.514	-0.588	-0.588	0.000	0.000	0.000	0.000
57	A	82	ARG	1	0.779	0.861	22.915	-13.241	-13.241	0.000	0.000	0.000	0.000
58	A	83	LEU	0	-0.027	-0.009	23.558	-0.414	-0.414	0.000	0.000	0.000	0.000
59	A	84	LEU	0	-0.042	-0.024	26.194	-0.450	-0.450	0.000	0.000	0.000	0.000
60	A	85	ALA	0	-0.040	-0.022	29.026	-0.410	-0.410	0.000	0.000	0.000	0.000
61	A	86	GLY	0	0.017	0.018	29.746	-0.307	-0.307	0.000	0.000	0.000	0.000
62	A	87	ASP	-1	-0.824	-0.879	27.410	11.236	11.236	0.000	0.000	0.000	0.000
63	A	88	TYR	0	0.041	-0.013	25.783	0.396	0.396	0.000	0.000	0.000	0.000
64	A	89	ASP	-1	-0.826	-0.861	25.264	11.084	11.084	0.000	0.000	0.000	0.000
65	A	90	SER	0	-0.046	-0.050	24.954	0.472	0.472	0.000	0.000	0.000	0.000
66	A	91	LEU	0	0.008	0.010	21.065	0.604	0.604	0.000	0.000	0.000	0.000
67	A	92	GLN	0	-0.041	-0.032	20.659	0.309	0.309	0.000	0.000	0.000	0.000
68	A	93	LYS	1	0.895	0.932	20.574	-10.416	-10.416	0.000	0.000	0.000	0.000
69	A	94	LEU	0	-0.057	-0.010	19.773	0.197	0.197	0.000	0.000	0.000	0.000
70	A	95	TYR	0	-0.026	-0.045	16.167	1.242	1.242	0.000	0.000	0.000	0.000
71	A	96	ILE	0	-0.014	0.005	15.927	1.085	1.085	0.000	0.000	0.000	0.000
72	A	97	ASP	-1	-0.848	-0.921	16.577	14.395	14.395	0.000	0.000	0.000	0.000
73	A	98	PHE	0	-0.064	-0.035	14.701	0.055	0.055	0.000	0.000	0.000	0.000
74	A	99	TYR	0	-0.063	-0.029	10.037	1.636	1.636	0.000	0.000	0.000	0.000
75	A	100	LEU	0	-0.035	-0.034	10.476	1.882	1.882	0.000	0.000	0.000	0.000
76	A	101	ALA	0	0.063	0.061	7.304	1.604	1.604	0.000	0.000	0.000	0.000
77	A	102	GLN	0	-0.006	-0.021	6.782	-1.940	-1.940	0.000	0.000	0.000	0.000
78	A	103	THR	0	-0.070	-0.039	6.609	-1.859	-1.859	0.000	0.000	0.000	0.000
79	A	104	THR	0	0.008	0.013	8.744	-1.952	-1.952	0.000	0.000	0.000	0.000
80	A	105	PHE	0	0.045	0.011	11.773	0.619	0.619	0.000	0.000	0.000	0.000
81	A	106	ASP	-1	-0.797	-0.848	14.349	14.470	14.470	0.000	0.000	0.000	0.000
82	A	107	TRP	0	-0.003	0.003	11.255	-0.958	-0.958	0.000	0.000	0.000	0.000
83	A	108	GLU	-1	-0.797	-0.876	17.158	11.827	11.827	0.000	0.000	0.000	0.000
84	A	109	ILE	0	0.005	0.003	20.084	0.411	0.411	0.000	0.000	0.000	0.000
85	A	110	PRO	0	0.011	0.015	21.466	-0.244	-0.244	0.000	0.000	0.000	0.000
86	A	111	THR	0	0.025	0.002	23.849	-0.290	-0.290	0.000	0.000	0.000	0.000
87	A	112	ARG	1	0.839	0.880	27.288	-8.999	-8.999	0.000	0.000	0.000	0.000
88	A	113	ASP	-1	-0.845	-0.904	29.626	9.386	9.386	0.000	0.000	0.000	0.000
89	A	114	GLN	0	-0.029	-0.011	22.840	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	115	ILE	0	0.044	0.016	24.986	0.324	0.324	0.000	0.000	0.000	0.000
91	A	116	GLU	-1	-0.699	-0.830	26.495	9.338	9.338	0.000	0.000	0.000	0.000
92	A	117	THR	0	-0.035	-0.019	24.497	-0.212	-0.212	0.000	0.000	0.000	0.000
93	A	118	LEU	0	-0.022	-0.002	20.471	0.170	0.170	0.000	0.000	0.000	0.000
94	A	119	VAL	0	0.028	0.022	24.191	0.191	0.191	0.000	0.000	0.000	0.000
95	A	120	ASN	0	-0.062	-0.029	27.189	-0.222	-0.222	0.000	0.000	0.000	0.000
96	A	121	TYR	0	0.016	-0.012	21.643	0.156	0.156	0.000	0.000	0.000	0.000
97	A	122	ALA	0	-0.030	0.005	23.528	0.264	0.264	0.000	0.000	0.000	0.000
98	A	123	ASN	0	-0.050	-0.043	24.463	-0.187	-0.187	0.000	0.000	0.000	0.000
99	A	124	GLU	-1	-0.862	-0.907	26.342	10.526	10.526	0.000	0.000	0.000	0.000
100	A	125	GLY	0	-0.035	-0.008	23.527	0.097	0.097	0.000	0.000	0.000	0.000
101	A	126	LYS	1	0.753	0.859	21.499	-10.823	-10.823	0.000	0.000	0.000	0.000
102	A	127	LEU	0	-0.006	-0.008	18.091	0.669	0.669	0.000	0.000	0.000	0.000
103	A	128	SER	0	0.023	0.016	14.726	-0.319	-0.319	0.000	0.000	0.000	0.000
104	A	129	THR	0	0.014	-0.009	16.826	-0.671	-0.671	0.000	0.000	0.000	0.000
105	A	130	ALA	0	0.029	0.022	17.763	-0.669	-0.669	0.000	0.000	0.000	0.000
106	A	131	LEU	0	0.003	0.010	16.211	-0.845	-0.845	0.000	0.000	0.000	0.000
107	A	132	ASN	0	0.005	-0.018	20.098	-0.837	-0.837	0.000	0.000	0.000	0.000
108	A	133	GLN	0	-0.008	0.003	22.575	-0.253	-0.253	0.000	0.000	0.000	0.000
109	A	134	GLU	-1	-0.872	-0.912	20.543	13.994	13.994	0.000	0.000	0.000	0.000
110	A	135	TYR	0	0.052	0.003	20.119	-0.536	-0.536	0.000	0.000	0.000	0.000
111	A	136	ILE	0	-0.022	0.013	25.398	-0.365	-0.365	0.000	0.000	0.000	0.000
112	A	137	THR	0	0.025	0.009	28.518	-0.288	-0.288	0.000	0.000	0.000	0.000
113	A	138	GLY	0	-0.022	-0.016	29.270	0.410	0.410	0.000	0.000	0.000	0.000
114	A	139	ARG	1	0.838	0.918	30.425	-9.124	-9.124	0.000	0.000	0.000	0.000
115	A	140	PHE	0	-0.012	-0.002	25.119	0.386	0.386	0.000	0.000	0.000	0.000
116	A	141	LEU	0	-0.014	0.009	24.906	-0.340	-0.340	0.000	0.000	0.000	0.000
117	A	142	THR	0	-0.024	-0.013	26.103	0.216	0.216	0.000	0.000	0.000	0.000
118	A	143	LYS	1	0.862	0.904	25.596	-11.516	-11.516	0.000	0.000	0.000	0.000
119	A	144	GLU	-1	-0.719	-0.852	28.111	10.071	10.071	0.000	0.000	0.000	0.000
120	A	145	ASN	0	-0.040	-0.008	29.882	-0.432	-0.432	0.000	0.000	0.000	0.000
121	A	146	GLY	0	-0.018	-0.021	29.446	0.238	0.238	0.000	0.000	0.000	0.000
122	A	147	ARG	1	0.766	0.882	30.541	-8.675	-8.675	0.000	0.000	0.000	0.000
123	A	148	TYR	0	0.008	-0.032	26.279	0.228	0.228	0.000	0.000	0.000	0.000
124	A	149	ASP	-1	-0.882	-0.925	30.551	8.509	8.509	0.000	0.000	0.000	0.000
125	A	150	ILE	0	-0.045	-0.026	30.532	0.430	0.430	0.000	0.000	0.000	0.000
126	A	151	VAL	0	0.020	0.023	30.575	-0.326	-0.326	0.000	0.000	0.000	0.000
127	A	152	ASN	0	-0.024	-0.024	31.693	0.352	0.352	0.000	0.000	0.000	0.000
128	A	153	VAL	0	0.022	0.018	29.666	-0.059	-0.059	0.000	0.000	0.000	0.000
129	A	154	GLY	0	0.052	0.010	32.936	0.129	0.129	0.000	0.000	0.000	0.000
130	A	155	GLY	0	0.004	0.018	35.564	-0.164	-0.164	0.000	0.000	0.000	0.000
131	A	156	VAL	0	-0.036	0.001	33.468	-0.166	-0.166	0.000	0.000	0.000	0.000
132	A	157	PRO	0	0.040	0.011	36.839	-0.038	-0.038	0.000	0.000	0.000	0.000
133	A	158	ASP	-1	-0.773	-0.882	36.888	8.439	8.439	0.000	0.000	0.000	0.000
134	A	159	ASN	0	-0.062	-0.022	36.872	0.027	0.027	0.000	0.000	0.000	0.000
135	A	160	THR	0	-0.043	-0.030	31.973	0.154	0.154	0.000	0.000	0.000	0.000
136	A	161	PRO	0	-0.010	-0.005	29.622	-0.024	-0.024	0.000	0.000	0.000	0.000
137	A	162	VAL	0	-0.002	0.002	27.519	0.073	0.073	0.000	0.000	0.000	0.000
138	A	163	LYS	1	0.809	0.895	24.951	-10.966	-10.966	0.000	0.000	0.000	0.000
139	A	164	LEU	0	0.026	0.001	20.648	-0.325	-0.325	0.000	0.000	0.000	0.000
140	A	165	PRO	0	0.029	0.031	20.357	0.564	0.564	0.000	0.000	0.000	0.000
141	A	166	ALA	0	-0.014	0.000	16.665	0.957	0.957	0.000	0.000	0.000	0.000
142	A	167	ILE	0	-0.009	0.014	14.846	-0.954	-0.954	0.000	0.000	0.000	0.000
143	A	168	VAL	0	0.033	-0.004	16.685	0.741	0.741	0.000	0.000	0.000	0.000
144	A	169	SER	0	-0.044	-0.032	16.294	-0.240	-0.240	0.000	0.000	0.000	0.000
145	A	170	LYS	1	0.752	0.841	17.988	-12.376	-12.376	0.000	0.000	0.000	0.000
146	A	171	ARG	1	0.844	0.898	20.355	-13.583	-13.583	0.000	0.000	0.000	0.000
147	A	172	GLY	0	0.014	0.017	18.744	-0.318	-0.318	0.000	0.000	0.000	0.000
148	A	173	LEU	0	-0.042	-0.015	19.766	-0.124	-0.124	0.000	0.000	0.000	0.000
149	A	174	MET	0	0.027	0.016	21.418	-0.455	-0.455	0.000	0.000	0.000	0.000
150	A	175	GLY	0	0.022	0.029	25.101	0.136	0.136	0.000	0.000	0.000	0.000
151	A	176	THR	0	-0.018	-0.033	27.739	-0.214	-0.214	0.000	0.000	0.000	0.000
152	A	177	THR	0	0.026	-0.006	30.653	-0.101	-0.101	0.000	0.000	0.000	0.000
153	A	178	SER	0	-0.036	0.000	33.940	-0.185	-0.185	0.000	0.000	0.000	0.000
154	A	179	VAL	0	-0.022	-0.015	34.694	0.246	0.246	0.000	0.000	0.000	0.000
155	A	180	VAL	0	-0.060	-0.025	34.889	-0.273	-0.273	0.000	0.000	0.000	0.000
156	A	181	ASN	0	-0.031	-0.032	32.018	-0.204	-0.204	0.000	0.000	0.000	0.000
157	A	182	ALA	0	-0.026	-0.006	30.814	0.067	0.067	0.000	0.000	0.000	0.000
158	A	183	ILE	0	0.044	0.023	32.831	-0.074	-0.074	0.000	0.000	0.000	0.000
159	A	184	PRO	0	0.000	-0.006	35.264	0.140	0.140	0.000	0.000	0.000	0.000
160	A	185	ASN	0	-0.008	-0.003	35.945	-0.410	-0.410	0.000	0.000	0.000	0.000
161	A	186	GLU	-1	-0.771	-0.858	38.580	7.756	7.756	0.000	0.000	0.000	0.000
162	A	187	ILE	0	-0.016	-0.008	41.201	-0.153	-0.153	0.000	0.000	0.000	0.000
163	A	188	TYR	0	-0.069	-0.059	43.897	-0.113	-0.113	0.000	0.000	0.000	0.000
164	A	189	PRO	0	-0.034	-0.002	47.332	-0.055	-0.055	0.000	0.000	0.000	0.000
165	A	190	HIS	0	-0.009	-0.007	49.851	-0.040	-0.040	0.000	0.000	0.000	0.000
166	A	191	ILE	0	-0.042	-0.022	51.679	-0.072	-0.072	0.000	0.000	0.000	0.000
167	A	192	LYS	1	0.815	0.905	55.275	-5.189	-5.189	0.000	0.000	0.000	0.000
168	A	193	VAL	0	-0.001	-0.012	57.935	0.055	0.055	0.000	0.000	0.000	0.000
169	A	194	TYR	0	-0.051	-0.047	60.473	-0.084	-0.084	0.000	0.000	0.000	0.000
170	A	195	GLU	-1	-0.825	-0.871	62.848	4.931	4.931	0.000	0.000	0.000	0.000
171	A	196	GLY	0	0.017	0.008	65.467	-0.038	-0.038	0.000	0.000	0.000	0.000
172	A	197	THR	0	-0.050	-0.039	69.028	-0.027	-0.027	0.000	0.000	0.000	0.000
173	A	198	LEU	0	-0.050	0.003	63.736	0.003	0.003	0.000	0.000	0.000	0.000
174	A	199	SER	0	-0.046	-0.063	61.810	0.047	0.047	0.000	0.000	0.000	0.000
175	A	200	ARG	1	0.843	0.907	62.286	-4.942	-4.942	0.000	0.000	0.000	0.000
176	A	201	LEU	0	-0.002	0.014	57.259	0.069	0.069	0.000	0.000	0.000	0.000
177	A	202	LYS	1	0.905	0.934	61.499	-4.728	-4.728	0.000	0.000	0.000	0.000
178	A	203	PRO	0	0.051	0.032	63.011	0.035	0.035	0.000	0.000	0.000	0.000
179	A	204	GLY	0	-0.002	0.003	64.003	-0.069	-0.069	0.000	0.000	0.000	0.000
180	A	205	GLY	0	-0.014	-0.012	63.826	-0.075	-0.075	0.000	0.000	0.000	0.000
181	A	206	ALA	0	0.016	0.013	60.342	0.053	0.053	0.000	0.000	0.000	0.000
182	A	207	MET	0	-0.048	0.005	56.329	-0.074	-0.074	0.000	0.000	0.000	0.000
183	A	208	ILE	0	0.010	0.004	59.159	0.037	0.037	0.000	0.000	0.000	0.000
184	A	209	ALA	0	0.045	0.004	56.808	-0.041	-0.041	0.000	0.000	0.000	0.000
185	A	210	DVA	0	-0.020	0.006	57.393	0.034	0.034	0.000	0.000	0.000	0.000
186	A	211	DLE	0	0.009	-0.005	53.220	-0.059	-0.059	0.000	0.000	0.000	0.000
187	A	212	GLU	-1	-0.757	-0.840	56.776	5.196	5.196	0.000	0.000	0.000	0.000
188	A	213	TYR	0	0.082	0.030	49.835	0.011	0.011	0.000	0.000	0.000	0.000
189	A	214	ASP	-1	-0.782	-0.874	53.859	5.509	5.509	0.000	0.000	0.000	0.000
190	A	215	VAL	0	-0.004	-0.003	52.370	0.129	0.129	0.000	0.000	0.000	0.000
191	A	216	ASN	0	-0.043	-0.035	51.236	0.195	0.195	0.000	0.000	0.000	0.000
192	A	217	GLU	-1	-0.787	-0.875	48.793	6.375	6.375	0.000	0.000	0.000	0.000
193	A	218	LEU	0	0.032	0.005	47.763	0.142	0.142	0.000	0.000	0.000	0.000
194	A	219	SER	0	-0.008	-0.009	46.553	0.144	0.144	0.000	0.000	0.000	0.000
195	A	220	LYS	1	0.797	0.894	45.366	-6.360	-6.360	0.000	0.000	0.000	0.000
196	A	221	HIS	0	0.007	0.002	42.653	0.031	0.031	0.000	0.000	0.000	0.000
197	A	222	GLY	0	0.029	0.022	41.910	0.127	0.127	0.000	0.000	0.000	0.000
198	A	223	TYR	0	-0.069	-0.057	42.887	0.015	0.015	0.000	0.000	0.000	0.000
199	A	224	THR	0	0.040	0.012	46.045	-0.144	-0.144	0.000	0.000	0.000	0.000
200	A	225	ASN	0	-0.029	-0.006	45.052	-0.128	-0.128	0.000	0.000	0.000	0.000
201	A	226	LEU	0	0.038	0.006	48.742	0.017	0.017	0.000	0.000	0.000	0.000
202	A	227	TRP	0	0.029	0.018	46.799	-0.046	-0.046	0.000	0.000	0.000	0.000
203	A	228	ASP	-1	-0.835	-0.889	44.345	7.019	7.019	0.000	0.000	0.000	0.000
204	A	229	VAL	0	0.007	0.001	46.362	0.111	0.111	0.000	0.000	0.000	0.000
205	A	230	GLN	0	-0.084	-0.041	44.247	-0.193	-0.193	0.000	0.000	0.000	0.000
206	A	231	PHE	0	0.019	0.006	47.038	0.042	0.042	0.000	0.000	0.000	0.000
207	A	232	LYS	1	0.865	0.925	41.822	-7.209	-7.209	0.000	0.000	0.000	0.000
208	A	233	VAL	0	-0.017	-0.007	47.657	-0.033	-0.033	0.000	0.000	0.000	0.000
209	A	234	LEU	0	0.015	0.013	45.152	0.059	0.059	0.000	0.000	0.000	0.000
210	A	235	VAL	0	0.003	-0.010	48.820	-0.138	-0.138	0.000	0.000	0.000	0.000
211	A	236	GLY	0	0.048	0.018	48.735	0.097	0.097	0.000	0.000	0.000	0.000
212	A	237	VAL	0	0.013	0.005	48.097	-0.156	-0.156	0.000	0.000	0.000	0.000
213	A	238	PRO	0	-0.020	-0.003	46.978	0.104	0.104	0.000	0.000	0.000	0.000
214	A	239	HIS	0	0.030	0.008	39.647	-0.211	-0.211	0.000	0.000	0.000	0.000
215	A	240	ALA	0	-0.023	-0.020	44.581	-0.084	-0.084	0.000	0.000	0.000	0.000
216	A	241	GLU	-1	-0.903	-0.941	40.172	7.657	7.657	0.000	0.000	0.000	0.000
217	A	242	THR	0	0.029	0.004	40.194	-0.106	-0.106	0.000	0.000	0.000	0.000
218	A	243	GLY	0	0.001	0.017	43.613	-0.086	-0.086	0.000	0.000	0.000	0.000
219	A	244	VAL	0	-0.048	-0.019	42.041	-0.148	-0.148	0.000	0.000	0.000	0.000
220	A	245	ILE	0	-0.040	-0.020	44.201	0.038	0.038	0.000	0.000	0.000	0.000
221	A	246	TYR	0	-0.030	-0.040	39.335	0.011	0.011	0.000	0.000	0.000	0.000
222	A	247	ASP	-1	-0.928	-0.951	41.009	7.358	7.358	0.000	0.000	0.000	0.000
223	A	248	PRO	0	-0.067	-0.021	42.703	-0.170	-0.170	0.000	0.000	0.000	0.000
224	A	249	VAL	0	0.003	-0.008	45.943	0.036	0.036	0.000	0.000	0.000	0.000
225	A	250	TYR	0	-0.062	-0.057	48.580	-0.093	-0.093	0.000	0.000	0.000	0.000
226	A	251	GLU	-1	-0.781	-0.878	44.035	7.090	7.090	0.000	0.000	0.000	0.000
227	A	252	GLU	-1	-0.812	-0.873	48.173	5.702	5.702	0.000	0.000	0.000	0.000
228	A	253	THR	0	0.032	0.030	45.483	0.024	0.024	0.000	0.000	0.000	0.000
229	A	254	VAL	0	-0.025	-0.020	48.541	-0.126	-0.126	0.000	0.000	0.000	0.000
230	A	255	LYS	1	0.911	0.948	48.919	-6.177	-6.177	0.000	0.000	0.000	0.000
231	A	256	PRO	0	-0.019	-0.001	51.595	-0.104	-0.104	0.000	0.000	0.000	0.000
232	A	257	TYR	0	-0.015	-0.015	54.675	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	258	DGN	0	-0.046	-0.030	57.230	-0.163	-0.163	0.000	0.000	0.000	0.000
234	A	259	PRO	0	0.012	-0.002	57.801	0.078	0.078	0.000	0.000	0.000	0.000
235	A	260	SER	0	-0.002	0.002	59.972	-0.047	-0.047	0.000	0.000	0.000	0.000
236	A	261	ASN	0	0.006	-0.013	61.896	-0.101	-0.101	0.000	0.000	0.000	0.000
237	A	262	ASN	0	-0.038	-0.034	59.136	0.123	0.123	0.000	0.000	0.000	0.000
238	A	263	LEU	0	0.017	0.041	60.831	0.020	0.020	0.000	0.000	0.000	0.000
239	A	264	THR	0	0.024	-0.006	62.227	-0.060	-0.060	0.000	0.000	0.000	0.000
240	A	265	GLY	0	0.018	0.024	58.471	0.015	0.015	0.000	0.000	0.000	0.000
241	A	266	LYS	1	0.833	0.908	57.011	-5.304	-5.304	0.000	0.000	0.000	0.000
242	A	267	LYS	1	0.860	0.931	54.308	-5.727	-5.727	0.000	0.000	0.000	0.000
243	A	268	LEU	0	-0.004	0.025	56.426	0.063	0.063	0.000	0.000	0.000	0.000
244	A	269	TYR	0	0.017	-0.017	51.795	0.038	0.038	0.000	0.000	0.000	0.000
245	A	270	ASN	0	0.039	-0.007	56.780	-0.089	-0.089	0.000	0.000	0.000	0.000
246	A	271	VAL	0	0.058	0.045	53.487	0.070	0.070	0.000	0.000	0.000	0.000
247	A	272	SER	0	-0.020	-0.026	56.248	-0.125	-0.125	0.000	0.000	0.000	0.000
248	A	273	THR	0	0.027	0.024	54.527	0.060	0.060	0.000	0.000	0.000	0.000
249	A	274	ASN	0	-0.001	-0.017	56.237	-0.199	-0.199	0.000	0.000	0.000	0.000
250	A	275	ASP	-1	-0.771	-0.892	57.937	5.379	5.379	0.000	0.000	0.000	0.000
251	A	276	MET	0	-0.046	-0.014	59.821	-0.041	-0.041	0.000	0.000	0.000	0.000
252	A	277	HIS	0	-0.002	-0.003	59.850	-0.044	-0.044	0.000	0.000	0.000	0.000
253	A	278	ASN	0	-0.029	-0.018	54.370	0.118	0.118	0.000	0.000	0.000	0.000
254	A	279	GLY	0	0.034	0.034	56.948	0.065	0.065	0.000	0.000	0.000	0.000
255	A	280	TYR	0	0.019	0.006	58.220	0.090	0.090	0.000	0.000	0.000	0.000
256	A	281	LYS	1	0.832	0.894	53.729	-5.725	-5.725	0.000	0.000	0.000	0.000
257	A	282	TRP	0	0.030	0.033	54.260	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	283	SER	0	0.007	0.003	56.369	-0.018	-0.018	0.000	0.000	0.000	0.000
259	A	284	ASN	0	-0.040	-0.037	58.714	-0.065	-0.065	0.000	0.000	0.000	0.000
260	A	285	THR	0	0.029	0.023	52.458	0.026	0.026	0.000	0.000	0.000	0.000
261	A	286	MET	0	-0.018	0.042	55.643	0.059	0.059	0.000	0.000	0.000	0.000
262	A	287	PHE	0	-0.054	-0.041	56.571	-0.019	-0.019	0.000	0.000	0.000	0.000
263	A	288	SER	0	-0.030	-0.014	56.210	-0.057	-0.057	0.000	0.000	0.000	0.000
264	A	289	ASN	0	0.049	0.018	54.093	-0.080	-0.080	0.000	0.000	0.000	0.000
265	A	290	SER	0	0.009	0.011	56.938	0.068	0.068	0.000	0.000	0.000	0.000
266	A	291	ASN	0	-0.020	-0.017	53.617	0.013	0.013	0.000	0.000	0.000	0.000
267	A	292	TYR	0	-0.019	0.010	51.732	0.122	0.122	0.000	0.000	0.000	0.000
268	A	293	LYS	1	0.807	0.897	52.348	-5.814	-5.814	0.000	0.000	0.000	0.000
269	A	294	THR	0	0.037	-0.017	52.433	0.066	0.066	0.000	0.000	0.000	0.000
270	A	295	GLN	0	-0.028	-0.010	47.146	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	296	ILE	0	-0.009	-0.008	50.057	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	297	LEU	0	-0.008	0.013	42.413	0.028	0.028	0.000	0.000	0.000	0.000
273	A	298	LEU	0	-0.051	-0.014	45.915	-0.059	-0.059	0.000	0.000	0.000	0.000
274	A	299	THR	0	0.000	0.003	41.741	0.155	0.155	0.000	0.000	0.000	0.000
275	A	300	LYS	1	0.875	0.914	41.094	-7.307	-7.307	0.000	0.000	0.000	0.000
276	A	301	GLY	0	-0.039	-0.017	43.669	-0.019	-0.019	0.000	0.000	0.000	0.000
277	A	302	ASP	-1	-0.836	-0.899	38.464	7.749	7.749	0.000	0.000	0.000	0.000
278	A	303	GLY	0	-0.010	0.003	39.883	0.133	0.133	0.000	0.000	0.000	0.000
279	A	304	SER	0	-0.084	-0.061	37.199	0.130	0.130	0.000	0.000	0.000	0.000
280	A	305	GLY	0	0.040	0.015	38.218	-0.208	-0.208	0.000	0.000	0.000	0.000
281	A	306	VAL	0	0.012	0.009	38.666	0.181	0.181	0.000	0.000	0.000	0.000
282	A	307	LYS	1	0.846	0.920	37.603	-8.058	-8.058	0.000	0.000	0.000	0.000
283	A	308	LEU	0	0.002	0.007	41.713	-0.050	-0.050	0.000	0.000	0.000	0.000
284	A	309	TYR	0	0.045	0.030	41.585	-0.046	-0.046	0.000	0.000	0.000	0.000
285	A	310	SER	0	0.013	-0.005	47.166	-0.067	-0.067	0.000	0.000	0.000	0.000
286	A	311	LYS	1	0.950	0.969	49.750	-5.521	-5.521	0.000	0.000	0.000	0.000
287	A	312	ALA	0	0.073	0.049	49.955	-0.035	-0.035	0.000	0.000	0.000	0.000
288	A	313	TYR	0	-0.037	-0.017	51.868	-0.075	-0.075	0.000	0.000	0.000	0.000
289	A	314	SER	0	0.061	0.019	55.630	0.047	0.047	0.000	0.000	0.000	0.000
290	A	315	GLU	-1	-0.817	-0.900	58.180	4.808	4.808	0.000	0.000	0.000	0.000
291	A	316	ASN	0	-0.004	-0.005	61.409	0.004	0.004	0.000	0.000	0.000	0.000
292	A	317	PHE	0	0.067	0.039	57.358	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	318	LYS	1	0.829	0.909	58.417	-4.808	-4.808	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:DGL)