FMO DATABASE

FMODB ID: VR3R1

Calculation Name: 3OC5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

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:

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	293
LigandCharge	DGL=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4002410.443024
FMO2-HF: Nuclear repulsion	3885893.559156
FMO2-HF: Total energy	-116516.883868
FMO2-MP2: Total energy	-116858.373572

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

Interactive mode: IFIE and PIEDA for fragment #1(A: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.
24.104	28.645	1.721	-2.238	-4.024	0.005

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 : -0.871 / q_NPA : -0.931

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	0.012	-0.017	3.813	-9.239	-7.018	0.012	-1.261	-0.972	0.010
4	A	28	ARG	1	0.901	0.950	5.542	-34.538	-34.538	0.000	0.000	0.000	0.000
5	A	29	TYR	0	0.040	0.071	2.450	-7.748	-5.658	1.709	-0.921	-2.878	-0.005
6	A	30	PRO	0	0.009	-0.001	4.581	-2.451	-2.392	-0.001	-0.018	-0.040	0.000
7	A	31	TYR	0	0.068	0.000	6.439	-1.488	-1.488	0.000	0.000	0.000	0.000
8	A	32	LEU	0	-0.065	-0.032	6.798	-2.296	-2.296	0.000	0.000	0.000	0.000
9	A	33	GLU	-1	-0.750	-0.882	4.135	46.495	46.666	0.001	-0.038	-0.134	0.000
10	A	34	CYS	0	-0.051	0.002	8.273	-1.356	-1.356	0.000	0.000	0.000	0.000
11	A	35	ILE	0	-0.017	0.002	11.340	-1.679	-1.679	0.000	0.000	0.000	0.000
12	A	36	LYS	1	0.877	0.944	8.794	-31.656	-31.656	0.000	0.000	0.000	0.000
13	A	37	ILE	0	-0.037	-0.005	11.614	-1.260	-1.260	0.000	0.000	0.000	0.000
14	A	38	GLY	0	0.032	-0.001	14.184	-0.982	-0.982	0.000	0.000	0.000	0.000
15	A	39	MET	0	-0.043	0.014	14.859	-0.533	-0.533	0.000	0.000	0.000	0.000
16	A	40	SER	0	0.030	0.019	16.599	0.495	0.495	0.000	0.000	0.000	0.000
17	A	41	ARG	1	0.947	0.942	15.297	-16.974	-16.974	0.000	0.000	0.000	0.000
18	A	42	ASP	-1	-0.917	-0.945	18.307	12.621	12.621	0.000	0.000	0.000	0.000
19	A	43	TYR	0	0.014	0.004	19.706	-0.489	-0.489	0.000	0.000	0.000	0.000
20	A	44	LEU	0	-0.007	-0.005	12.826	0.609	0.609	0.000	0.000	0.000	0.000
21	A	45	GLU	-1	-0.895	-0.957	15.108	15.163	15.163	0.000	0.000	0.000	0.000
22	A	46	ASN	0	0.001	-0.025	16.488	0.019	0.019	0.000	0.000	0.000	0.000
23	A	48	VAL	0	0.007	0.005	10.432	1.092	1.092	0.000	0.000	0.000	0.000
24	A	49	LYS	1	0.889	0.954	12.671	-14.596	-14.596	0.000	0.000	0.000	0.000
25	A	50	VAL	0	0.025	0.015	15.155	-0.863	-0.863	0.000	0.000	0.000	0.000
26	A	51	SER	0	-0.023	-0.002	12.478	0.647	0.647	0.000	0.000	0.000	0.000
27	A	52	PHE	0	0.010	-0.028	6.191	-0.729	-0.729	0.000	0.000	0.000	0.000
28	A	53	PRO	0	0.005	0.013	12.080	-0.530	-0.530	0.000	0.000	0.000	0.000
29	A	54	THR	0	0.030	0.009	14.542	0.766	0.766	0.000	0.000	0.000	0.000
30	A	55	SER	0	-0.038	-0.025	16.327	0.171	0.171	0.000	0.000	0.000	0.000
31	A	56	GLN	0	-0.086	-0.048	14.380	0.163	0.163	0.000	0.000	0.000	0.000
32	A	57	ASP	-1	-0.827	-0.939	12.706	19.899	19.899	0.000	0.000	0.000	0.000
33	A	58	MET	0	-0.021	-0.001	7.377	0.547	0.547	0.000	0.000	0.000	0.000
34	A	59	PHE	0	-0.010	0.007	8.428	2.421	2.421	0.000	0.000	0.000	0.000
35	A	60	TYR	0	-0.003	-0.034	9.969	0.595	0.595	0.000	0.000	0.000	0.000
36	A	61	ASP	-1	-0.919	-0.963	5.798	36.634	36.634	0.000	0.000	0.000	0.000
37	A	62	ALA	0	-0.077	-0.024	6.829	3.396	3.396	0.000	0.000	0.000	0.000
38	A	63	TYR	0	-0.061	-0.040	8.037	-0.757	-0.757	0.000	0.000	0.000	0.000
39	A	64	PRO	0	0.024	0.019	9.890	1.220	1.220	0.000	0.000	0.000	0.000
40	A	65	SER	0	-0.021	-0.022	10.873	-1.274	-1.274	0.000	0.000	0.000	0.000
41	A	66	THR	0	-0.035	-0.016	12.932	-0.782	-0.782	0.000	0.000	0.000	0.000
42	A	67	GLU	-1	-0.849	-0.948	16.499	15.177	15.177	0.000	0.000	0.000	0.000
43	A	68	SER	0	-0.072	-0.047	19.581	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	69	ASP	-1	-0.898	-0.915	20.127	13.342	13.342	0.000	0.000	0.000	0.000
45	A	70	GLY	0	0.002	-0.020	20.298	-0.578	-0.578	0.000	0.000	0.000	0.000
46	A	71	ALA	0	-0.046	-0.013	15.701	0.782	0.782	0.000	0.000	0.000	0.000
47	A	72	LYS	1	0.840	0.928	9.920	-25.430	-25.430	0.000	0.000	0.000	0.000
48	A	73	THR	0	-0.002	0.002	16.075	-0.552	-0.552	0.000	0.000	0.000	0.000
49	A	74	ARG	1	0.887	0.967	14.693	-17.961	-17.961	0.000	0.000	0.000	0.000
50	A	75	THR	0	0.038	0.012	15.098	1.097	1.097	0.000	0.000	0.000	0.000
51	A	76	LYS	1	0.973	0.987	16.525	-17.343	-17.343	0.000	0.000	0.000	0.000
52	A	77	GLU	-1	-0.909	-0.970	17.929	15.022	15.022	0.000	0.000	0.000	0.000
53	A	78	ASP	-1	-0.798	-0.860	20.226	13.266	13.266	0.000	0.000	0.000	0.000
54	A	79	PHE	0	0.017	0.008	18.200	-0.642	-0.642	0.000	0.000	0.000	0.000
55	A	80	SER	0	0.013	-0.004	20.796	-0.753	-0.753	0.000	0.000	0.000	0.000
56	A	81	ALA	0	0.003	0.007	23.200	-0.589	-0.589	0.000	0.000	0.000	0.000
57	A	82	ARG	1	0.868	0.917	22.551	-13.369	-13.369	0.000	0.000	0.000	0.000
58	A	83	LEU	0	-0.014	0.001	23.227	-0.402	-0.402	0.000	0.000	0.000	0.000
59	A	84	LEU	0	-0.063	-0.023	25.892	-0.461	-0.461	0.000	0.000	0.000	0.000
60	A	85	ALA	0	-0.050	-0.032	28.807	-0.392	-0.392	0.000	0.000	0.000	0.000
61	A	86	GLY	0	0.012	0.013	29.285	-0.304	-0.304	0.000	0.000	0.000	0.000
62	A	87	ASP	-1	-0.902	-0.944	27.335	10.776	10.776	0.000	0.000	0.000	0.000
63	A	88	TYR	0	0.041	-0.003	25.913	0.414	0.414	0.000	0.000	0.000	0.000
64	A	89	ASP	-1	-0.865	-0.937	25.094	10.855	10.855	0.000	0.000	0.000	0.000
65	A	90	SER	0	-0.069	-0.033	24.839	0.544	0.544	0.000	0.000	0.000	0.000
66	A	91	LEU	0	0.011	0.012	20.987	0.634	0.634	0.000	0.000	0.000	0.000
67	A	92	GLN	0	-0.039	-0.026	20.387	0.406	0.406	0.000	0.000	0.000	0.000
68	A	93	LYS	1	0.974	0.980	20.442	-10.654	-10.654	0.000	0.000	0.000	0.000
69	A	94	LEU	0	-0.056	-0.017	19.557	0.414	0.414	0.000	0.000	0.000	0.000
70	A	95	TYR	0	-0.032	-0.052	15.787	1.318	1.318	0.000	0.000	0.000	0.000
71	A	96	ILE	0	-0.020	0.001	15.652	1.139	1.139	0.000	0.000	0.000	0.000
72	A	97	ASP	-1	-0.870	-0.935	16.314	14.495	14.495	0.000	0.000	0.000	0.000
73	A	98	PHE	0	-0.088	-0.051	14.159	0.161	0.161	0.000	0.000	0.000	0.000
74	A	99	TYR	0	-0.058	-0.028	9.568	1.889	1.889	0.000	0.000	0.000	0.000
75	A	100	LEU	0	-0.046	-0.025	10.185	1.755	1.755	0.000	0.000	0.000	0.000
76	A	101	ALA	0	0.073	0.057	6.888	1.744	1.744	0.000	0.000	0.000	0.000
77	A	102	GLN	0	-0.007	0.007	6.687	-2.247	-2.247	0.000	0.000	0.000	0.000
78	A	103	THR	0	-0.058	-0.037	6.981	-2.363	-2.363	0.000	0.000	0.000	0.000
79	A	104	THR	0	-0.029	-0.001	8.727	-1.742	-1.742	0.000	0.000	0.000	0.000
80	A	105	PHE	0	0.063	0.011	11.964	0.377	0.377	0.000	0.000	0.000	0.000
81	A	106	ASP	-1	-0.826	-0.893	14.326	14.633	14.633	0.000	0.000	0.000	0.000
82	A	107	TRP	0	-0.003	0.008	11.422	-1.082	-1.082	0.000	0.000	0.000	0.000
83	A	108	GLU	-1	-0.889	-0.957	16.995	12.200	12.200	0.000	0.000	0.000	0.000
84	A	109	ILE	0	-0.008	-0.004	20.168	0.323	0.323	0.000	0.000	0.000	0.000
85	A	110	PRO	0	0.016	0.019	21.520	-0.216	-0.216	0.000	0.000	0.000	0.000
86	A	111	THR	0	0.058	0.027	23.878	-0.247	-0.247	0.000	0.000	0.000	0.000
87	A	112	ARG	1	0.843	0.903	27.296	-8.942	-8.942	0.000	0.000	0.000	0.000
88	A	113	ASP	-1	-0.859	-0.925	29.498	9.395	9.395	0.000	0.000	0.000	0.000
89	A	114	GLN	0	-0.040	-0.019	22.783	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	115	ILE	0	0.019	0.015	25.286	0.292	0.292	0.000	0.000	0.000	0.000
91	A	116	GLU	-1	-0.728	-0.834	26.683	9.190	9.190	0.000	0.000	0.000	0.000
92	A	117	THR	0	-0.041	-0.029	24.478	-0.241	-0.241	0.000	0.000	0.000	0.000
93	A	118	LEU	0	-0.030	-0.014	20.787	0.152	0.152	0.000	0.000	0.000	0.000
94	A	119	VAL	0	0.039	0.029	24.451	0.190	0.190	0.000	0.000	0.000	0.000
95	A	120	ASN	0	0.017	0.018	27.360	-0.207	-0.207	0.000	0.000	0.000	0.000
96	A	121	TYR	0	-0.020	-0.027	21.701	-0.118	-0.118	0.000	0.000	0.000	0.000
97	A	122	ALA	0	-0.038	0.002	23.753	0.223	0.223	0.000	0.000	0.000	0.000
98	A	123	ASN	0	-0.050	-0.040	24.694	-0.154	-0.154	0.000	0.000	0.000	0.000
99	A	124	GLU	-1	-0.985	-0.982	26.903	10.032	10.032	0.000	0.000	0.000	0.000
100	A	125	GLY	0	-0.041	-0.004	23.778	0.073	0.073	0.000	0.000	0.000	0.000
101	A	126	LYS	1	0.889	0.947	21.964	-10.809	-10.809	0.000	0.000	0.000	0.000
102	A	127	LEU	0	-0.010	-0.009	18.527	0.696	0.696	0.000	0.000	0.000	0.000
103	A	128	SER	0	0.019	0.013	14.996	-0.295	-0.295	0.000	0.000	0.000	0.000
104	A	129	THR	0	0.052	0.012	17.075	-0.637	-0.637	0.000	0.000	0.000	0.000
105	A	130	ALA	0	0.014	0.008	17.554	-0.660	-0.660	0.000	0.000	0.000	0.000
106	A	131	LEU	0	-0.005	0.004	16.274	-0.695	-0.695	0.000	0.000	0.000	0.000
107	A	132	ASN	0	0.003	-0.010	20.036	-0.742	-0.742	0.000	0.000	0.000	0.000
108	A	133	GLN	0	-0.009	0.000	22.512	-0.574	-0.574	0.000	0.000	0.000	0.000
109	A	134	GLU	-1	-0.866	-0.916	20.679	13.926	13.926	0.000	0.000	0.000	0.000
110	A	135	TYR	0	0.044	0.011	20.135	-0.422	-0.422	0.000	0.000	0.000	0.000
111	A	136	ILE	0	-0.002	0.016	25.433	-0.324	-0.324	0.000	0.000	0.000	0.000
112	A	137	THR	0	0.023	0.009	28.657	-0.254	-0.254	0.000	0.000	0.000	0.000
113	A	138	GLY	0	-0.011	-0.010	29.130	0.409	0.409	0.000	0.000	0.000	0.000
114	A	139	ARG	1	0.922	0.969	30.388	-9.154	-9.154	0.000	0.000	0.000	0.000
115	A	140	PHE	0	-0.006	-0.006	25.131	0.407	0.407	0.000	0.000	0.000	0.000
116	A	141	LEU	0	0.003	0.012	24.733	-0.349	-0.349	0.000	0.000	0.000	0.000
117	A	142	THR	0	-0.050	-0.021	26.196	0.192	0.192	0.000	0.000	0.000	0.000
118	A	143	LYS	1	0.939	0.962	25.305	-11.645	-11.645	0.000	0.000	0.000	0.000
119	A	144	GLU	-1	-0.804	-0.903	27.860	9.886	9.886	0.000	0.000	0.000	0.000
120	A	145	ASN	0	-0.096	-0.060	29.842	-0.397	-0.397	0.000	0.000	0.000	0.000
121	A	146	GLY	0	0.012	0.002	29.082	0.316	0.316	0.000	0.000	0.000	0.000
122	A	147	ARG	1	0.912	0.967	31.014	-8.746	-8.746	0.000	0.000	0.000	0.000
123	A	148	TYR	0	0.002	-0.010	26.260	0.303	0.303	0.000	0.000	0.000	0.000
124	A	149	ASP	-1	-0.868	-0.921	30.621	8.354	8.354	0.000	0.000	0.000	0.000
125	A	150	ILE	0	-0.067	-0.037	30.485	0.407	0.407	0.000	0.000	0.000	0.000
126	A	151	VAL	0	-0.004	0.004	30.881	-0.316	-0.316	0.000	0.000	0.000	0.000
127	A	152	ASN	0	-0.044	-0.022	31.718	0.352	0.352	0.000	0.000	0.000	0.000
128	A	153	VAL	0	0.039	0.029	29.820	-0.112	-0.112	0.000	0.000	0.000	0.000
129	A	154	GLY	0	0.036	-0.007	32.986	0.100	0.100	0.000	0.000	0.000	0.000
130	A	155	GLY	0	-0.008	0.017	35.546	-0.139	-0.139	0.000	0.000	0.000	0.000
131	A	156	VAL	0	-0.028	-0.006	33.478	-0.122	-0.122	0.000	0.000	0.000	0.000
132	A	157	PRO	0	0.015	0.006	36.471	-0.094	-0.094	0.000	0.000	0.000	0.000
133	A	158	ASP	-1	-0.843	-0.938	36.524	8.020	8.020	0.000	0.000	0.000	0.000
134	A	159	ASN	0	-0.081	-0.048	36.771	0.105	0.105	0.000	0.000	0.000	0.000
135	A	160	THR	0	-0.022	0.005	31.558	0.157	0.157	0.000	0.000	0.000	0.000
136	A	161	PRO	0	-0.007	0.008	28.939	-0.053	-0.053	0.000	0.000	0.000	0.000
137	A	162	VAL	0	0.013	0.004	27.247	0.023	0.023	0.000	0.000	0.000	0.000
138	A	163	LYS	1	0.818	0.897	24.741	-10.905	-10.905	0.000	0.000	0.000	0.000
139	A	164	LEU	0	0.016	0.002	20.430	-0.303	-0.303	0.000	0.000	0.000	0.000
140	A	165	PRO	0	0.011	0.022	20.214	0.559	0.559	0.000	0.000	0.000	0.000
141	A	166	ALA	0	-0.002	0.003	16.726	0.898	0.898	0.000	0.000	0.000	0.000
142	A	167	ILE	0	-0.009	0.020	14.505	-0.898	-0.898	0.000	0.000	0.000	0.000
143	A	168	VAL	0	0.014	-0.017	16.637	0.735	0.735	0.000	0.000	0.000	0.000
144	A	169	SER	0	-0.026	-0.010	16.394	-0.276	-0.276	0.000	0.000	0.000	0.000
145	A	170	LYS	1	0.897	0.962	18.027	-12.262	-12.262	0.000	0.000	0.000	0.000
146	A	171	ARG	1	0.835	0.901	20.269	-13.803	-13.803	0.000	0.000	0.000	0.000
147	A	172	GLY	0	0.011	0.006	18.636	-0.345	-0.345	0.000	0.000	0.000	0.000
148	A	173	LEU	0	-0.041	-0.021	19.716	-0.135	-0.135	0.000	0.000	0.000	0.000
149	A	174	MET	0	0.001	0.006	21.461	-0.391	-0.391	0.000	0.000	0.000	0.000
150	A	175	GLY	0	0.032	0.034	25.138	0.084	0.084	0.000	0.000	0.000	0.000
151	A	176	THR	0	-0.018	-0.039	27.706	-0.210	-0.210	0.000	0.000	0.000	0.000
152	A	177	THR	0	0.024	-0.002	30.744	-0.047	-0.047	0.000	0.000	0.000	0.000
153	A	178	SER	0	-0.010	0.007	34.090	-0.094	-0.094	0.000	0.000	0.000	0.000
154	A	179	VAL	0	0.007	0.000	34.552	0.249	0.249	0.000	0.000	0.000	0.000
155	A	180	VAL	0	-0.060	-0.027	35.178	-0.275	-0.275	0.000	0.000	0.000	0.000
156	A	181	ASN	0	-0.041	-0.036	31.968	-0.251	-0.251	0.000	0.000	0.000	0.000
157	A	182	ALA	0	-0.029	-0.018	30.948	0.011	0.011	0.000	0.000	0.000	0.000
158	A	183	ILE	0	0.042	0.019	32.950	-0.068	-0.068	0.000	0.000	0.000	0.000
159	A	184	PRO	0	-0.007	-0.006	35.531	0.116	0.116	0.000	0.000	0.000	0.000
160	A	185	ASN	0	-0.009	-0.004	35.851	-0.370	-0.370	0.000	0.000	0.000	0.000
161	A	186	GLU	-1	-0.766	-0.856	38.759	7.707	7.707	0.000	0.000	0.000	0.000
162	A	187	ILE	0	-0.001	-0.003	41.469	-0.152	-0.152	0.000	0.000	0.000	0.000
163	A	188	TYR	0	-0.070	-0.049	44.013	-0.103	-0.103	0.000	0.000	0.000	0.000
164	A	189	PRO	0	-0.053	-0.006	47.192	-0.061	-0.061	0.000	0.000	0.000	0.000
165	A	190	HIS	0	0.024	0.007	49.715	-0.054	-0.054	0.000	0.000	0.000	0.000
166	A	191	ILE	0	-0.013	-0.007	51.821	-0.042	-0.042	0.000	0.000	0.000	0.000
167	A	192	LYS	1	0.910	0.950	55.297	-5.140	-5.140	0.000	0.000	0.000	0.000
168	A	193	VAL	0	-0.006	-0.003	57.961	0.041	0.041	0.000	0.000	0.000	0.000
169	A	194	TYR	0	-0.059	-0.041	60.341	-0.086	-0.086	0.000	0.000	0.000	0.000
170	A	195	GLU	-1	-0.825	-0.867	63.083	4.914	4.914	0.000	0.000	0.000	0.000
171	A	196	GLY	0	-0.007	-0.003	65.499	-0.044	-0.044	0.000	0.000	0.000	0.000
172	A	197	THR	0	-0.039	-0.037	68.986	0.018	0.018	0.000	0.000	0.000	0.000
173	A	198	LEU	0	-0.037	-0.003	63.741	0.011	0.011	0.000	0.000	0.000	0.000
174	A	199	SER	0	-0.044	-0.043	61.890	0.010	0.010	0.000	0.000	0.000	0.000
175	A	200	ARG	1	0.927	0.962	62.561	-4.881	-4.881	0.000	0.000	0.000	0.000
176	A	201	LEU	0	0.017	0.018	57.249	0.061	0.061	0.000	0.000	0.000	0.000
177	A	202	LYS	1	0.863	0.914	61.753	-4.718	-4.718	0.000	0.000	0.000	0.000
178	A	203	PRO	0	0.005	0.020	63.306	0.032	0.032	0.000	0.000	0.000	0.000
179	A	204	GLY	0	0.000	-0.003	64.022	-0.083	-0.083	0.000	0.000	0.000	0.000
180	A	205	GLY	0	-0.064	-0.041	63.825	-0.069	-0.069	0.000	0.000	0.000	0.000
181	A	206	ALA	0	0.035	0.027	60.288	0.060	0.060	0.000	0.000	0.000	0.000
182	A	207	MET	0	-0.045	0.002	56.055	-0.073	-0.073	0.000	0.000	0.000	0.000
183	A	208	ILE	0	0.004	0.008	58.901	0.053	0.053	0.000	0.000	0.000	0.000
184	A	209	ALA	0	0.020	-0.026	57.236	-0.040	-0.040	0.000	0.000	0.000	0.000
185	A	210	DVA	0	0.007	0.049	56.988	0.033	0.033	0.000	0.000	0.000	0.000
186	A	211	DLE	0	-0.012	-0.010	53.395	-0.073	-0.073	0.000	0.000	0.000	0.000
187	A	212	GLU	-1	-0.923	-0.972	56.595	5.291	5.291	0.000	0.000	0.000	0.000
188	A	213	TYR	0	0.107	0.047	50.351	0.007	0.007	0.000	0.000	0.000	0.000
189	A	214	ASP	-1	-0.828	-0.917	53.232	5.573	5.573	0.000	0.000	0.000	0.000
190	A	215	VAL	0	0.004	-0.005	52.353	0.114	0.114	0.000	0.000	0.000	0.000
191	A	216	ASN	0	-0.037	-0.027	51.139	0.190	0.190	0.000	0.000	0.000	0.000
192	A	217	GLU	-1	-0.846	-0.929	49.081	6.298	6.298	0.000	0.000	0.000	0.000
193	A	218	LEU	0	-0.006	-0.006	47.779	0.151	0.151	0.000	0.000	0.000	0.000
194	A	219	SER	0	-0.018	-0.008	46.457	0.212	0.212	0.000	0.000	0.000	0.000
195	A	220	LYS	1	0.920	0.979	44.797	-6.439	-6.439	0.000	0.000	0.000	0.000
196	A	221	HIS	0	-0.010	-0.007	42.086	0.030	0.030	0.000	0.000	0.000	0.000
197	A	222	GLY	0	0.001	0.009	41.637	0.117	0.117	0.000	0.000	0.000	0.000
198	A	223	TYR	0	-0.048	-0.031	42.669	0.024	0.024	0.000	0.000	0.000	0.000
199	A	224	THR	0	0.023	0.005	45.627	-0.131	-0.131	0.000	0.000	0.000	0.000
200	A	225	ASN	0	0.016	0.006	44.573	-0.152	-0.152	0.000	0.000	0.000	0.000
201	A	226	LEU	0	0.038	0.006	48.400	0.031	0.031	0.000	0.000	0.000	0.000
202	A	227	TRP	0	0.004	0.013	46.464	-0.052	-0.052	0.000	0.000	0.000	0.000
203	A	228	ASP	-1	-0.860	-0.908	44.035	6.983	6.983	0.000	0.000	0.000	0.000
204	A	229	VAL	0	-0.007	-0.002	46.365	0.117	0.117	0.000	0.000	0.000	0.000
205	A	230	GLN	0	-0.080	-0.043	44.632	-0.231	-0.231	0.000	0.000	0.000	0.000
206	A	231	PHE	0	0.034	0.002	47.331	0.043	0.043	0.000	0.000	0.000	0.000
207	A	232	LYS	1	0.861	0.940	41.685	-7.193	-7.193	0.000	0.000	0.000	0.000
208	A	233	VAL	0	-0.013	-0.009	47.782	-0.040	-0.040	0.000	0.000	0.000	0.000
209	A	234	LEU	0	-0.016	0.000	44.982	0.027	0.027	0.000	0.000	0.000	0.000
210	A	235	VAL	0	0.030	0.006	48.851	-0.135	-0.135	0.000	0.000	0.000	0.000
211	A	236	GLY	0	0.028	0.010	49.218	0.090	0.090	0.000	0.000	0.000	0.000
212	A	237	VAL	0	0.022	0.002	48.421	-0.118	-0.118	0.000	0.000	0.000	0.000
213	A	238	PRO	0	-0.035	-0.009	47.020	0.110	0.110	0.000	0.000	0.000	0.000
214	A	239	HIS	0	0.055	0.018	40.060	-0.188	-0.188	0.000	0.000	0.000	0.000
215	A	240	ALA	0	-0.026	-0.026	44.774	-0.087	-0.087	0.000	0.000	0.000	0.000
216	A	241	GLU	-1	-0.943	-0.961	40.399	7.554	7.554	0.000	0.000	0.000	0.000
217	A	242	THR	0	0.040	0.006	40.292	-0.130	-0.130	0.000	0.000	0.000	0.000
218	A	243	GLY	0	-0.012	0.009	43.634	-0.099	-0.099	0.000	0.000	0.000	0.000
219	A	244	VAL	0	-0.036	-0.008	42.171	-0.151	-0.151	0.000	0.000	0.000	0.000
220	A	245	ILE	0	-0.038	-0.012	44.594	0.009	0.009	0.000	0.000	0.000	0.000
221	A	246	TYR	0	-0.036	-0.066	39.440	0.016	0.016	0.000	0.000	0.000	0.000
222	A	247	ASP	-1	-0.931	-0.960	41.137	7.292	7.292	0.000	0.000	0.000	0.000
223	A	248	PRO	0	-0.057	-0.006	42.833	-0.166	-0.166	0.000	0.000	0.000	0.000
224	A	249	VAL	0	-0.001	-0.010	45.720	0.051	0.051	0.000	0.000	0.000	0.000
225	A	250	TYR	0	-0.101	-0.061	48.377	-0.074	-0.074	0.000	0.000	0.000	0.000
226	A	251	GLU	-1	-0.829	-0.907	43.319	7.115	7.115	0.000	0.000	0.000	0.000
227	A	252	GLU	-1	-0.836	-0.934	47.669	5.717	5.717	0.000	0.000	0.000	0.000
228	A	253	THR	0	0.006	0.019	45.244	0.063	0.063	0.000	0.000	0.000	0.000
229	A	254	VAL	0	0.028	0.008	48.345	-0.123	-0.123	0.000	0.000	0.000	0.000
230	A	255	LYS	1	0.921	0.963	48.849	-6.164	-6.164	0.000	0.000	0.000	0.000
231	A	256	PRO	0	-0.002	0.001	51.344	-0.107	-0.107	0.000	0.000	0.000	0.000
232	A	257	TYR	0	0.031	0.011	54.594	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	258	DGN	0	-0.029	-0.021	56.786	-0.140	-0.140	0.000	0.000	0.000	0.000
234	A	259	PRO	0	-0.046	-0.011	57.204	0.079	0.079	0.000	0.000	0.000	0.000
235	A	260	SER	0	0.034	0.015	59.916	-0.054	-0.054	0.000	0.000	0.000	0.000
236	A	261	ASN	0	0.000	-0.016	62.176	-0.111	-0.111	0.000	0.000	0.000	0.000
237	A	262	ASN	0	-0.059	-0.057	58.942	0.107	0.107	0.000	0.000	0.000	0.000
238	A	263	LEU	0	-0.003	0.044	60.636	0.026	0.026	0.000	0.000	0.000	0.000
239	A	264	THR	0	0.032	0.003	62.697	-0.043	-0.043	0.000	0.000	0.000	0.000
240	A	265	GLY	0	0.020	0.017	58.862	0.008	0.008	0.000	0.000	0.000	0.000
241	A	266	LYS	1	0.884	0.947	57.095	-5.245	-5.245	0.000	0.000	0.000	0.000
242	A	267	LYS	1	0.892	0.959	54.481	-5.718	-5.718	0.000	0.000	0.000	0.000
243	A	268	LEU	0	0.015	0.021	56.793	0.035	0.035	0.000	0.000	0.000	0.000
244	A	269	TYR	0	-0.014	-0.052	51.387	0.035	0.035	0.000	0.000	0.000	0.000
245	A	270	ASN	0	0.020	-0.004	56.570	-0.038	-0.038	0.000	0.000	0.000	0.000
246	A	271	VAL	0	0.013	0.009	53.135	0.032	0.032	0.000	0.000	0.000	0.000
247	A	272	SER	0	-0.005	-0.016	56.126	-0.115	-0.115	0.000	0.000	0.000	0.000
248	A	273	THR	0	0.071	0.048	54.593	0.042	0.042	0.000	0.000	0.000	0.000
249	A	274	ASN	0	-0.041	-0.018	55.866	-0.205	-0.205	0.000	0.000	0.000	0.000
250	A	275	ASP	-1	-0.782	-0.916	57.201	5.406	5.406	0.000	0.000	0.000	0.000
251	A	276	MET	0	-0.069	-0.032	59.834	-0.047	-0.047	0.000	0.000	0.000	0.000
252	A	277	HIS	0	0.001	0.001	59.723	-0.045	-0.045	0.000	0.000	0.000	0.000
253	A	278	ASN	0	0.000	-0.006	54.141	0.123	0.123	0.000	0.000	0.000	0.000
254	A	279	GLY	0	0.028	0.026	56.822	0.072	0.072	0.000	0.000	0.000	0.000
255	A	280	TYR	0	0.036	0.023	58.544	0.061	0.061	0.000	0.000	0.000	0.000
256	A	281	LYS	1	0.867	0.920	53.626	-5.720	-5.720	0.000	0.000	0.000	0.000
257	A	282	TRP	0	0.058	0.063	54.296	0.008	0.008	0.000	0.000	0.000	0.000
258	A	283	SER	0	0.062	0.023	56.501	0.001	0.001	0.000	0.000	0.000	0.000
259	A	284	ASN	0	-0.052	-0.032	58.686	-0.053	-0.053	0.000	0.000	0.000	0.000
260	A	285	THR	0	0.026	0.012	52.582	0.020	0.020	0.000	0.000	0.000	0.000
261	A	286	MET	0	-0.027	0.015	55.825	0.060	0.060	0.000	0.000	0.000	0.000
262	A	287	PHE	0	-0.046	-0.039	56.754	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	288	SER	0	-0.033	-0.011	56.480	-0.062	-0.062	0.000	0.000	0.000	0.000
264	A	289	ASN	0	0.015	-0.006	55.302	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	290	SER	0	0.005	0.001	57.483	0.045	0.045	0.000	0.000	0.000	0.000
266	A	291	ASN	0	-0.014	-0.010	53.713	-0.046	-0.046	0.000	0.000	0.000	0.000
267	A	292	TYR	0	-0.059	-0.004	51.911	0.149	0.149	0.000	0.000	0.000	0.000
268	A	293	LYS	1	0.895	0.947	52.301	-5.777	-5.777	0.000	0.000	0.000	0.000
269	A	294	THR	0	0.037	-0.003	52.388	0.067	0.067	0.000	0.000	0.000	0.000
270	A	295	GLN	0	-0.068	-0.036	47.099	0.006	0.006	0.000	0.000	0.000	0.000
271	A	296	ILE	0	0.008	0.002	50.302	0.018	0.018	0.000	0.000	0.000	0.000
272	A	297	LEU	0	-0.024	-0.001	42.826	0.031	0.031	0.000	0.000	0.000	0.000
273	A	298	LEU	0	-0.036	-0.005	45.948	-0.074	-0.074	0.000	0.000	0.000	0.000
274	A	299	THR	0	-0.014	-0.004	41.933	0.142	0.142	0.000	0.000	0.000	0.000
275	A	300	LYS	1	0.898	0.924	40.702	-7.272	-7.272	0.000	0.000	0.000	0.000
276	A	301	GLY	0	-0.028	-0.005	43.060	0.012	0.012	0.000	0.000	0.000	0.000
277	A	302	ASP	-1	-0.868	-0.921	38.382	7.830	7.830	0.000	0.000	0.000	0.000
278	A	303	GLY	0	-0.027	-0.011	39.128	0.178	0.178	0.000	0.000	0.000	0.000
279	A	304	SER	0	-0.084	-0.045	36.666	0.132	0.132	0.000	0.000	0.000	0.000
280	A	305	GLY	0	0.006	-0.016	37.511	-0.197	-0.197	0.000	0.000	0.000	0.000
281	A	306	VAL	0	0.004	0.001	38.533	0.095	0.095	0.000	0.000	0.000	0.000
282	A	307	LYS	1	0.886	0.951	37.973	-8.005	-8.005	0.000	0.000	0.000	0.000
283	A	308	LEU	0	0.005	0.014	41.713	-0.053	-0.053	0.000	0.000	0.000	0.000
284	A	309	TYR	0	0.038	0.026	41.847	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	310	SER	0	0.026	0.021	47.180	-0.065	-0.065	0.000	0.000	0.000	0.000
286	A	311	LYS	1	0.988	0.986	49.756	-5.459	-5.459	0.000	0.000	0.000	0.000
287	A	312	ALA	0	0.057	0.035	50.063	-0.035	-0.035	0.000	0.000	0.000	0.000
288	A	313	TYR	0	-0.027	-0.012	52.017	-0.064	-0.064	0.000	0.000	0.000	0.000
289	A	314	SER	0	0.031	-0.003	55.778	0.046	0.046	0.000	0.000	0.000	0.000
290	A	315	GLU	-1	-0.813	-0.910	58.438	4.830	4.830	0.000	0.000	0.000	0.000
291	A	316	ASN	0	-0.045	-0.036	61.546	-0.025	-0.025	0.000	0.000	0.000	0.000
292	A	317	PHE	0	0.065	0.037	57.782	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	318	LYS	1	0.909	0.958	58.206	-4.840	-4.840	0.000	0.000	0.000	0.000

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