FMO DATABASE

FMODB ID: 664MZ

Calculation Name: 3V10-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3V10

Chain ID: A

ChEMBL ID:

UniProt ID: Q83VG5

Base Structure: X-ray

Registration Date: 2023-03-14

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	OptH
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	318
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4355873.920224
FMO2-HF: Nuclear repulsion	4231529.60281
FMO2-HF: Total energy	-124344.317414
FMO2-MP2: Total energy	-124706.396208

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:30:DAL)

Summations of interaction energy for fragment #1(A:30:DAL)

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.
-13.128	-5.667	2.617	-4.48	-5.598	-0.025

Interaction energy analysis for fragmet #1(A:30:DAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.011

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	32	ASP	-1	-0.783	-0.872	3.843	-3.689	-1.874	-0.007	-0.815	-0.993	0.003
4	A	33	TYR	0	-0.060	-0.077	6.197	0.884	0.884	0.000	0.000	0.000	0.000
5	A	34	THR	0	0.056	0.018	8.948	0.373	0.373	0.000	0.000	0.000	0.000
6	A	35	ASN	0	-0.052	-0.031	11.476	0.242	0.242	0.000	0.000	0.000	0.000
7	A	36	GLU	-1	-0.897	-0.919	10.480	-0.654	-0.654	0.000	0.000	0.000	0.000
8	A	37	ALA	0	-0.005	-0.008	13.420	0.027	0.027	0.000	0.000	0.000	0.000
9	A	38	ILE	0	-0.021	-0.012	10.973	0.053	0.053	0.000	0.000	0.000	0.000
10	A	39	PHE	0	-0.004	-0.009	12.343	0.056	0.056	0.000	0.000	0.000	0.000
11	A	40	THR	0	-0.029	-0.016	17.355	0.027	0.027	0.000	0.000	0.000	0.000
12	A	41	GLN	0	-0.030	-0.019	20.474	0.032	0.032	0.000	0.000	0.000	0.000
13	A	42	PHE	0	0.031	0.005	21.066	-0.034	-0.034	0.000	0.000	0.000	0.000
14	A	43	ASP	-1	-0.885	-0.926	23.125	-0.167	-0.167	0.000	0.000	0.000	0.000
15	A	44	VAL	0	0.007	0.014	25.521	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	45	ASN	0	-0.075	-0.014	27.648	0.026	0.026	0.000	0.000	0.000	0.000
17	A	46	PRO	0	0.078	0.027	29.888	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	47	LYS	1	0.959	0.982	31.266	0.156	0.156	0.000	0.000	0.000	0.000
19	A	48	GLY	0	-0.030	-0.016	34.186	0.008	0.008	0.000	0.000	0.000	0.000
20	A	49	LEU	0	-0.034	-0.023	35.838	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	50	ILE	0	-0.008	-0.003	32.118	0.006	0.006	0.000	0.000	0.000	0.000
22	A	51	ASN	0	0.000	-0.017	36.418	0.002	0.002	0.000	0.000	0.000	0.000
23	A	52	ASN	0	0.069	0.071	37.644	0.000	0.000	0.000	0.000	0.000	0.000
24	A	53	PRO	0	0.003	-0.003	33.688	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	54	SER	0	-0.057	-0.052	33.858	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	55	GLN	0	0.096	0.051	34.183	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	56	PRO	0	-0.026	-0.011	28.749	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	57	ILE	0	-0.030	-0.001	27.698	0.005	0.005	0.000	0.000	0.000	0.000
29	A	58	GLU	-1	-0.953	-0.988	26.479	-0.176	-0.176	0.000	0.000	0.000	0.000
30	A	59	PHE	0	-0.006	-0.007	22.296	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	60	ASN	0	-0.044	-0.017	22.871	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	61	LEU	0	0.009	-0.001	15.945	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	62	ALA	0	0.025	0.023	19.031	0.008	0.008	0.000	0.000	0.000	0.000
34	A	63	PHE	0	-0.007	-0.006	12.743	-0.038	-0.038	0.000	0.000	0.000	0.000
35	A	64	SER	0	0.000	-0.011	15.558	0.065	0.065	0.000	0.000	0.000	0.000
36	A	65	ASP	-1	-0.804	-0.881	13.466	-0.288	-0.288	0.000	0.000	0.000	0.000
37	A	66	MET	0	-0.055	-0.020	14.464	0.045	0.045	0.000	0.000	0.000	0.000
38	A	67	ASN	0	0.007	-0.022	12.899	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	68	ASN	0	0.021	0.009	15.854	0.059	0.059	0.000	0.000	0.000	0.000
40	A	69	GLY	0	-0.036	-0.010	19.100	0.030	0.030	0.000	0.000	0.000	0.000
41	A	70	GLN	0	-0.035	-0.023	16.661	0.048	0.048	0.000	0.000	0.000	0.000
42	A	71	LYS	1	0.933	0.970	15.932	0.095	0.095	0.000	0.000	0.000	0.000
43	A	72	VAL	0	0.006	0.028	10.493	0.036	0.036	0.000	0.000	0.000	0.000
44	A	73	LYS	1	0.812	0.886	9.824	0.143	0.143	0.000	0.000	0.000	0.000
45	A	74	PHE	0	0.058	0.038	7.760	0.065	0.065	0.000	0.000	0.000	0.000
46	A	75	LYS	1	0.909	0.949	4.271	-0.231	-0.151	-0.001	-0.006	-0.073	0.000
47	A	76	PRO	0	-0.003	0.011	5.295	-0.363	-0.363	0.000	0.000	0.000	0.000
48	A	77	GLY	0	0.027	0.021	3.595	0.701	1.187	0.013	-0.142	-0.357	-0.001
49	A	78	ASP	-1	-0.844	-0.923	2.343	-9.341	-5.045	2.250	-3.505	-3.040	-0.029
50	A	79	PHE	0	-0.022	-0.012	2.567	0.283	1.067	0.362	-0.012	-1.135	0.002
51	A	80	PHE	0	-0.028	-0.005	5.918	-0.056	-0.056	0.000	0.000	0.000	0.000
52	A	81	ASP	-1	-0.851	-0.911	9.169	-1.354	-1.354	0.000	0.000	0.000	0.000
53	A	82	LEU	0	-0.020	-0.007	11.729	0.083	0.083	0.000	0.000	0.000	0.000
54	A	83	THR	0	-0.041	-0.037	15.456	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	84	LEU	0	-0.036	-0.006	17.981	0.028	0.028	0.000	0.000	0.000	0.000
56	A	85	PRO	0	-0.025	-0.007	21.464	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	86	SER	0	-0.004	-0.017	24.291	0.013	0.013	0.000	0.000	0.000	0.000
58	A	87	ASN	0	0.022	0.024	26.643	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	88	ASP	-1	-0.903	-0.960	29.203	-0.150	-0.150	0.000	0.000	0.000	0.000
60	A	89	GLU	-1	-0.875	-0.914	31.379	-0.103	-0.103	0.000	0.000	0.000	0.000
61	A	90	VAL	0	-0.010	-0.007	30.292	0.005	0.005	0.000	0.000	0.000	0.000
62	A	91	SER	0	0.018	0.003	26.115	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	92	LEU	0	-0.006	0.011	25.096	0.013	0.013	0.000	0.000	0.000	0.000
64	A	93	ARG	1	0.865	0.931	22.828	0.136	0.136	0.000	0.000	0.000	0.000
65	A	94	SER	0	0.048	0.021	20.575	0.019	0.019	0.000	0.000	0.000	0.000
66	A	95	LEU	0	0.004	0.005	22.672	0.012	0.012	0.000	0.000	0.000	0.000
67	A	96	ARG	1	0.893	0.959	21.283	0.185	0.185	0.000	0.000	0.000	0.000
68	A	97	ALA	0	0.055	0.040	22.995	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	98	MET	0	0.013	0.007	18.640	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	99	GLY	0	0.002	0.005	16.460	0.029	0.029	0.000	0.000	0.000	0.000
71	A	100	SER	0	-0.059	-0.046	17.387	0.031	0.031	0.000	0.000	0.000	0.000
72	A	101	LYS	1	0.937	0.974	13.636	0.162	0.162	0.000	0.000	0.000	0.000
73	A	102	MET	0	-0.071	-0.020	16.261	0.047	0.047	0.000	0.000	0.000	0.000
74	A	103	PRO	0	0.004	0.021	16.085	-0.040	-0.040	0.000	0.000	0.000	0.000
75	A	104	VAL	0	0.029	0.018	14.667	0.000	0.000	0.000	0.000	0.000	0.000
76	A	105	LEU	0	-0.040	-0.023	16.044	0.011	0.011	0.000	0.000	0.000	0.000
77	A	106	ALA	0	0.037	0.033	17.703	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	107	LYS	1	0.856	0.905	19.463	0.096	0.096	0.000	0.000	0.000	0.000
79	A	108	ASP	-1	-0.764	-0.865	22.265	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	109	LYS	1	0.833	0.890	24.924	0.012	0.012	0.000	0.000	0.000	0.000
81	A	110	ASN	0	-0.084	-0.046	27.754	0.001	0.001	0.000	0.000	0.000	0.000
82	A	111	GLY	0	0.005	0.001	28.060	0.006	0.006	0.000	0.000	0.000	0.000
83	A	112	LYS	1	0.823	0.909	22.886	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	113	GLU	-1	-0.869	-0.943	22.272	-0.072	-0.072	0.000	0.000	0.000	0.000
85	A	114	ILE	0	-0.043	0.003	16.354	0.017	0.017	0.000	0.000	0.000	0.000
86	A	115	THR	0	0.052	0.012	14.651	-0.030	-0.030	0.000	0.000	0.000	0.000
87	A	116	LEU	0	0.024	0.051	13.272	0.031	0.031	0.000	0.000	0.000	0.000
88	A	117	GLY	0	0.033	0.030	11.175	-0.056	-0.056	0.000	0.000	0.000	0.000
89	A	118	GLU	-1	-0.978	-0.978	11.062	-0.090	-0.090	0.000	0.000	0.000	0.000
90	A	119	LEU	0	0.011	0.005	11.524	-0.123	-0.123	0.000	0.000	0.000	0.000
91	A	120	THR	0	-0.002	-0.015	12.016	0.122	0.122	0.000	0.000	0.000	0.000
92	A	121	PHE	0	-0.016	-0.010	14.135	-0.061	-0.061	0.000	0.000	0.000	0.000
93	A	122	ASN	0	-0.005	-0.017	13.421	0.121	0.121	0.000	0.000	0.000	0.000
94	A	123	GLY	0	0.061	0.033	17.367	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	124	SER	0	0.017	-0.009	20.486	0.005	0.005	0.000	0.000	0.000	0.000
96	A	125	HIS	0	-0.022	0.005	14.868	-0.058	-0.058	0.000	0.000	0.000	0.000
97	A	126	ILE	0	-0.018	-0.013	14.998	0.050	0.050	0.000	0.000	0.000	0.000
98	A	127	HIS	0	-0.039	-0.028	6.473	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	128	PHE	0	0.024	0.006	9.218	0.238	0.238	0.000	0.000	0.000	0.000
100	A	129	GLU	-1	-0.863	-0.936	5.432	-1.035	-1.035	0.000	0.000	0.000	0.000
101	A	130	PHE	0	-0.023	-0.013	6.430	0.392	0.392	0.000	0.000	0.000	0.000
102	A	131	MET	0	-0.008	-0.009	7.408	0.161	0.161	0.000	0.000	0.000	0.000
103	A	132	GLU	-1	-0.871	-0.967	10.038	0.568	0.568	0.000	0.000	0.000	0.000
104	A	133	ASP	-1	-0.883	-0.962	10.943	0.118	0.118	0.000	0.000	0.000	0.000
105	A	134	VAL	0	-0.017	-0.048	8.706	-0.031	-0.031	0.000	0.000	0.000	0.000
106	A	135	LEU	0	-0.144	-0.068	8.972	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	136	GLN	0	-0.054	-0.016	12.509	0.025	0.025	0.000	0.000	0.000	0.000
108	A	137	LEU	0	-0.053	-0.028	15.603	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	138	GLU	-1	-0.981	-0.964	15.387	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	139	ASN	0	-0.127	-0.091	16.405	-0.029	-0.029	0.000	0.000	0.000	0.000
111	A	140	VAL	0	0.015	0.024	12.902	0.011	0.011	0.000	0.000	0.000	0.000
112	A	141	THR	0	-0.043	-0.027	15.852	-0.029	-0.029	0.000	0.000	0.000	0.000
113	A	142	GLY	0	0.061	0.021	16.542	0.016	0.016	0.000	0.000	0.000	0.000
114	A	143	THR	0	-0.067	-0.019	17.503	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	144	ILE	0	-0.005	-0.008	14.543	0.002	0.002	0.000	0.000	0.000	0.000
116	A	145	ASN	0	-0.033	-0.025	19.173	0.000	0.000	0.000	0.000	0.000	0.000
117	A	146	LEU	0	-0.017	-0.007	19.101	0.007	0.007	0.000	0.000	0.000	0.000
118	A	147	LYS	1	0.861	0.940	22.046	0.186	0.186	0.000	0.000	0.000	0.000
119	A	148	SER	0	-0.046	-0.035	23.860	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	149	VAL	0	0.042	0.022	25.605	0.016	0.016	0.000	0.000	0.000	0.000
121	A	150	TYR	0	0.003	-0.003	27.476	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	151	ASP	-1	-0.852	-0.903	29.436	-0.134	-0.134	0.000	0.000	0.000	0.000
123	A	152	ASN	0	0.081	-0.001	31.697	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	153	ALA	0	-0.017	-0.002	34.379	0.008	0.008	0.000	0.000	0.000	0.000
125	A	154	TYR	0	-0.065	-0.035	36.048	0.005	0.005	0.000	0.000	0.000	0.000
126	A	155	ARG	1	0.833	0.890	37.526	0.092	0.092	0.000	0.000	0.000	0.000
127	A	156	GLY	0	0.026	0.026	42.332	0.004	0.004	0.000	0.000	0.000	0.000
128	A	157	GLU	-1	-0.898	-0.948	44.549	-0.067	-0.067	0.000	0.000	0.000	0.000
129	A	158	ASP	-1	-0.946	-0.955	46.146	-0.069	-0.069	0.000	0.000	0.000	0.000
130	A	159	ASP	-1	-0.850	-0.903	44.344	-0.080	-0.080	0.000	0.000	0.000	0.000
131	A	160	LYS	1	0.818	0.897	38.059	0.107	0.107	0.000	0.000	0.000	0.000
132	A	161	ILE	0	-0.021	-0.013	37.461	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	162	ALA	0	-0.005	0.005	33.418	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	163	GLU	-1	-0.947	-0.984	33.343	-0.139	-0.139	0.000	0.000	0.000	0.000
135	A	164	LEU	0	-0.041	-0.032	28.101	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	165	PRO	0	-0.022	-0.021	28.219	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	166	THR	0	0.031	-0.008	23.013	-0.025	-0.025	0.000	0.000	0.000	0.000
138	A	167	ASN	0	0.051	0.026	20.925	0.010	0.010	0.000	0.000	0.000	0.000
139	A	168	LEU	0	-0.007	-0.004	18.528	-0.036	-0.036	0.000	0.000	0.000	0.000
140	A	169	GLY	0	0.026	0.022	17.278	-0.052	-0.052	0.000	0.000	0.000	0.000
141	A	170	LEU	0	-0.002	0.013	14.331	-0.058	-0.058	0.000	0.000	0.000	0.000
142	A	171	GLY	0	-0.008	-0.016	16.748	0.066	0.066	0.000	0.000	0.000	0.000
143	A	172	SER	0	-0.031	-0.014	17.412	0.026	0.026	0.000	0.000	0.000	0.000
144	A	173	LEU	0	-0.064	-0.020	19.014	0.044	0.044	0.000	0.000	0.000	0.000
145	A	174	ASP	-1	-0.896	-0.937	21.451	-0.242	-0.242	0.000	0.000	0.000	0.000
146	A	175	LYS	1	0.866	0.919	23.745	0.269	0.269	0.000	0.000	0.000	0.000
147	A	176	GLN	0	-0.003	-0.006	25.890	0.030	0.030	0.000	0.000	0.000	0.000
148	A	177	MET	0	-0.065	-0.001	28.167	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	178	ILE	0	0.001	0.026	27.048	0.004	0.004	0.000	0.000	0.000	0.000
150	A	179	THR	0	0.023	0.003	31.263	0.003	0.003	0.000	0.000	0.000	0.000
151	A	180	ILE	0	0.038	0.019	30.685	0.002	0.002	0.000	0.000	0.000	0.000
152	A	181	SER	0	0.015	0.008	35.150	0.004	0.004	0.000	0.000	0.000	0.000
153	A	182	GLN	0	-0.108	-0.063	36.482	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	183	PRO	0	-0.035	-0.013	39.298	0.002	0.002	0.000	0.000	0.000	0.000
155	A	184	GLY	0	0.063	0.035	42.775	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	185	THR	0	-0.082	-0.045	44.737	0.001	0.001	0.000	0.000	0.000	0.000
157	A	186	PRO	0	-0.020	-0.019	47.105	0.002	0.002	0.000	0.000	0.000	0.000
158	A	187	THR	0	-0.007	-0.018	50.907	0.000	0.000	0.000	0.000	0.000	0.000
159	A	188	GLY	0	-0.032	0.003	52.098	0.002	0.002	0.000	0.000	0.000	0.000
160	A	189	VAL	0	-0.037	-0.034	49.761	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	190	GLU	-1	-0.888	-0.934	52.001	-0.045	-0.045	0.000	0.000	0.000	0.000
162	A	191	PRO	0	0.012	0.014	53.128	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	192	SER	0	-0.009	-0.004	52.263	0.000	0.000	0.000	0.000	0.000	0.000
164	A	193	PRO	0	0.022	-0.001	54.361	0.002	0.002	0.000	0.000	0.000	0.000
165	A	194	ILE	0	-0.038	-0.011	53.183	0.002	0.002	0.000	0.000	0.000	0.000
166	A	195	PHE	0	0.047	0.007	55.165	0.000	0.000	0.000	0.000	0.000	0.000
167	A	196	TYR	0	0.004	-0.042	51.146	0.000	0.000	0.000	0.000	0.000	0.000
168	A	197	TRP	0	-0.006	-0.001	47.115	0.000	0.000	0.000	0.000	0.000	0.000
169	A	198	LYS	1	0.812	0.942	45.259	0.058	0.058	0.000	0.000	0.000	0.000
170	A	199	THR	0	-0.034	-0.028	42.794	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	200	GLY	0	0.054	0.008	40.546	0.004	0.004	0.000	0.000	0.000	0.000
172	A	201	THR	0	-0.049	-0.022	35.360	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	202	PHE	0	0.049	0.011	30.206	0.004	0.004	0.000	0.000	0.000	0.000
174	A	203	SER	0	0.058	0.046	32.690	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	204	THR	0	-0.051	-0.040	28.976	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	205	GLU	-1	-0.963	-0.977	28.838	-0.075	-0.075	0.000	0.000	0.000	0.000
177	A	206	VAL	0	-0.029	-0.008	30.297	0.004	0.004	0.000	0.000	0.000	0.000
178	A	207	HIS	0	0.011	-0.015	25.091	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	208	GLY	0	-0.017	-0.015	28.536	0.006	0.006	0.000	0.000	0.000	0.000
180	A	209	ASP	-1	-0.749	-0.842	30.706	-0.061	-0.061	0.000	0.000	0.000	0.000
181	A	210	MET	0	-0.058	-0.029	33.348	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	211	ASN	0	-0.027	-0.005	36.090	0.000	0.000	0.000	0.000	0.000	0.000
183	A	212	TRP	0	-0.022	-0.035	38.719	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	213	TRP	0	0.017	0.010	38.834	0.002	0.002	0.000	0.000	0.000	0.000
185	A	214	LEU	0	-0.060	-0.025	45.261	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	215	ASN	0	-0.023	-0.019	47.050	0.002	0.002	0.000	0.000	0.000	0.000
187	A	216	ILE	0	0.016	-0.004	50.826	0.000	0.000	0.000	0.000	0.000	0.000
188	A	217	ASN	0	0.034	0.039	54.496	0.000	0.000	0.000	0.000	0.000	0.000
189	A	218	SER	0	0.038	0.038	53.100	0.000	0.000	0.000	0.000	0.000	0.000
190	A	219	PRO	0	-0.039	-0.008	55.479	0.000	0.000	0.000	0.000	0.000	0.000
191	A	220	LYS	1	0.736	0.882	56.205	0.040	0.040	0.000	0.000	0.000	0.000
192	A	221	GLU	-1	-0.804	-0.926	60.486	-0.033	-0.033	0.000	0.000	0.000	0.000
193	A	222	ALA	0	-0.043	-0.013	63.247	0.001	0.001	0.000	0.000	0.000	0.000
194	A	223	VAL	0	0.038	0.019	62.558	0.001	0.001	0.000	0.000	0.000	0.000
195	A	224	GLN	0	-0.058	-0.043	65.829	0.002	0.002	0.000	0.000	0.000	0.000
196	A	225	SER	0	-0.076	-0.062	65.781	0.001	0.001	0.000	0.000	0.000	0.000
197	A	226	ASP	-1	-0.847	-0.898	64.151	-0.025	-0.025	0.000	0.000	0.000	0.000
198	A	227	VAL	0	0.016	0.005	58.669	0.000	0.000	0.000	0.000	0.000	0.000
199	A	228	LYS	1	0.935	0.970	58.896	0.030	0.030	0.000	0.000	0.000	0.000
200	A	229	VAL	0	0.038	0.015	52.775	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	230	ILE	0	-0.033	-0.015	53.908	0.001	0.001	0.000	0.000	0.000	0.000
202	A	231	ASP	-1	-0.774	-0.880	47.871	-0.051	-0.051	0.000	0.000	0.000	0.000
203	A	232	THR	0	-0.006	-0.004	48.390	0.002	0.002	0.000	0.000	0.000	0.000
204	A	233	ILE	0	-0.002	-0.009	42.819	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	234	GLY	0	-0.017	-0.012	43.604	0.002	0.002	0.000	0.000	0.000	0.000
206	A	235	GLU	-1	-0.937	-0.980	41.862	-0.059	-0.059	0.000	0.000	0.000	0.000
207	A	236	GLY	0	0.038	0.004	38.346	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	237	HIS	0	-0.011	0.003	37.232	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	238	LYS	1	0.892	0.954	39.021	0.048	0.048	0.000	0.000	0.000	0.000
210	A	239	LEU	0	0.078	0.055	40.283	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	240	VAL	0	-0.056	-0.014	37.926	0.002	0.002	0.000	0.000	0.000	0.000
212	A	241	ASP	-1	-0.940	-0.985	41.069	-0.029	-0.029	0.000	0.000	0.000	0.000
213	A	242	GLY	0	0.019	0.010	42.890	0.000	0.000	0.000	0.000	0.000	0.000
214	A	243	SER	0	-0.029	-0.013	41.496	0.000	0.000	0.000	0.000	0.000	0.000
215	A	244	ILE	0	-0.019	-0.002	43.378	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	245	MET	0	-0.019	0.004	45.111	0.004	0.004	0.000	0.000	0.000	0.000
217	A	246	VAL	0	-0.053	-0.041	47.742	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	247	ASP	-1	-0.827	-0.873	47.710	-0.044	-0.044	0.000	0.000	0.000	0.000
219	A	248	VAL	0	-0.038	-0.033	50.939	0.000	0.000	0.000	0.000	0.000	0.000
220	A	249	GLU	-1	-0.826	-0.905	54.046	-0.041	-0.041	0.000	0.000	0.000	0.000
221	A	250	ALA	0	0.051	0.010	55.963	0.000	0.000	0.000	0.000	0.000	0.000
222	A	251	ASN	0	-0.075	-0.047	59.655	0.000	0.000	0.000	0.000	0.000	0.000
223	A	252	GLY	0	0.009	0.005	58.834	0.001	0.001	0.000	0.000	0.000	0.000
224	A	253	GLU	-1	-0.957	-0.949	56.654	-0.028	-0.028	0.000	0.000	0.000	0.000
225	A	254	LEU	0	0.030	0.012	50.157	0.000	0.000	0.000	0.000	0.000	0.000
226	A	255	LYS	1	0.864	0.938	53.039	0.028	0.028	0.000	0.000	0.000	0.000
227	A	256	HIS	0	-0.015	-0.024	45.887	0.000	0.000	0.000	0.000	0.000	0.000
228	A	257	ILE	0	-0.054	-0.033	50.223	0.002	0.002	0.000	0.000	0.000	0.000
229	A	258	SER	0	0.089	0.031	49.531	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	259	ALA	0	0.077	0.035	49.964	0.001	0.001	0.000	0.000	0.000	0.000
231	A	260	GLU	-1	-0.869	-0.945	50.643	-0.027	-0.027	0.000	0.000	0.000	0.000
232	A	261	ALA	0	-0.079	-0.051	53.669	0.002	0.002	0.000	0.000	0.000	0.000
233	A	262	PHE	0	0.080	0.042	54.147	0.001	0.001	0.000	0.000	0.000	0.000
234	A	263	ASN	0	0.020	-0.010	54.649	0.000	0.000	0.000	0.000	0.000	0.000
235	A	264	LYS	1	0.797	0.918	56.468	0.023	0.023	0.000	0.000	0.000	0.000
236	A	265	GLU	-1	-0.975	-0.978	58.833	-0.023	-0.023	0.000	0.000	0.000	0.000
237	A	266	TYR	0	-0.002	-0.014	58.090	0.000	0.000	0.000	0.000	0.000	0.000
238	A	267	GLY	0	0.028	0.006	59.559	0.000	0.000	0.000	0.000	0.000	0.000
239	A	268	THR	0	-0.076	-0.021	58.044	0.001	0.001	0.000	0.000	0.000	0.000
240	A	269	ILE	0	0.022	0.017	51.527	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	270	THR	0	-0.037	-0.018	54.364	0.001	0.001	0.000	0.000	0.000	0.000
242	A	271	VAL	0	0.032	0.001	48.118	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	272	GLU	-1	-0.929	-0.953	51.472	-0.024	-0.024	0.000	0.000	0.000	0.000
244	A	273	GLY	0	-0.037	-0.017	48.421	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	274	GLN	0	-0.084	-0.054	43.211	0.001	0.001	0.000	0.000	0.000	0.000
246	A	275	VAL	0	-0.021	0.001	47.643	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	276	LEU	0	0.046	0.042	47.719	0.002	0.002	0.000	0.000	0.000	0.000
248	A	277	THR	0	-0.052	-0.034	50.873	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	278	VAL	0	0.024	0.018	52.562	0.001	0.001	0.000	0.000	0.000	0.000
250	A	279	MET	0	-0.037	-0.023	55.454	0.000	0.000	0.000	0.000	0.000	0.000
251	A	280	ILE	0	0.012	0.008	56.594	0.001	0.001	0.000	0.000	0.000	0.000
252	A	281	PRO	0	0.014	0.012	60.760	0.000	0.000	0.000	0.000	0.000	0.000
253	A	282	LYS	1	0.972	0.994	64.193	0.023	0.023	0.000	0.000	0.000	0.000
254	A	283	GLU	-1	-0.980	-1.003	65.883	-0.023	-0.023	0.000	0.000	0.000	0.000
255	A	284	LYS	1	0.828	0.930	61.999	0.023	0.023	0.000	0.000	0.000	0.000
256	A	285	ALA	0	0.045	0.020	61.013	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	286	ALA	0	-0.030	-0.014	61.798	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	287	LYS	1	0.875	0.930	62.698	0.027	0.027	0.000	0.000	0.000	0.000
259	A	288	THR	0	-0.008	0.003	58.042	0.000	0.000	0.000	0.000	0.000	0.000
260	A	289	THR	0	-0.044	-0.026	53.395	0.000	0.000	0.000	0.000	0.000	0.000
261	A	290	PHE	0	-0.034	-0.021	54.064	0.001	0.001	0.000	0.000	0.000	0.000
262	A	291	THR	0	0.027	0.014	47.660	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	292	VAL	0	-0.017	0.002	48.494	0.001	0.001	0.000	0.000	0.000	0.000
264	A	293	THR	0	0.014	0.010	43.722	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	294	TYR	0	-0.038	-0.026	43.304	0.003	0.003	0.000	0.000	0.000	0.000
266	A	295	ASP	-1	-0.772	-0.876	38.238	-0.064	-0.064	0.000	0.000	0.000	0.000
267	A	296	THR	0	-0.060	-0.043	38.662	0.003	0.003	0.000	0.000	0.000	0.000
268	A	297	ARG	1	0.833	0.879	34.361	0.053	0.053	0.000	0.000	0.000	0.000
269	A	298	ALA	0	-0.001	0.000	32.973	0.004	0.004	0.000	0.000	0.000	0.000
270	A	299	PHE	0	-0.051	-0.033	34.052	0.002	0.002	0.000	0.000	0.000	0.000
271	A	300	ASP	-1	-0.906	-0.939	34.516	-0.073	-0.073	0.000	0.000	0.000	0.000
272	A	301	LYS	1	0.821	0.904	27.800	0.087	0.087	0.000	0.000	0.000	0.000
273	A	302	LYS	1	0.984	0.986	26.743	0.110	0.110	0.000	0.000	0.000	0.000
274	A	303	LEU	0	0.025	0.054	31.796	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	304	GLU	-1	-0.892	-0.951	33.702	-0.114	-0.114	0.000	0.000	0.000	0.000
276	A	305	ASN	0	-0.029	-0.018	34.725	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	306	TYR	0	-0.006	-0.009	32.993	0.003	0.003	0.000	0.000	0.000	0.000
278	A	307	LYS	1	0.965	0.964	38.416	0.072	0.072	0.000	0.000	0.000	0.000
279	A	308	ASN	0	0.027	-0.006	42.047	0.001	0.001	0.000	0.000	0.000	0.000
280	A	309	SER	0	-0.017	0.010	44.860	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	310	SER	0	0.010	-0.002	48.465	0.002	0.002	0.000	0.000	0.000	0.000
282	A	311	THR	0	-0.031	-0.006	51.460	0.000	0.000	0.000	0.000	0.000	0.000
283	A	312	ILE	0	0.013	-0.003	55.187	0.000	0.000	0.000	0.000	0.000	0.000
284	A	313	GLU	-1	-0.950	-0.963	57.498	-0.030	-0.030	0.000	0.000	0.000	0.000
285	A	314	TYR	0	0.036	0.003	59.478	0.000	0.000	0.000	0.000	0.000	0.000
286	A	315	LYS	1	0.937	0.982	63.588	0.025	0.025	0.000	0.000	0.000	0.000
287	A	316	ASP	-1	-0.726	-0.871	64.548	-0.031	-0.031	0.000	0.000	0.000	0.000
288	A	317	GLU	-1	-0.949	-0.985	65.759	-0.030	-0.030	0.000	0.000	0.000	0.000
289	A	318	SER	0	-0.088	-0.040	67.779	0.001	0.001	0.000	0.000	0.000	0.000
290	A	319	GLY	0	-0.069	-0.034	69.370	0.001	0.001	0.000	0.000	0.000	0.000
291	A	320	ASN	0	-0.090	-0.045	68.326	0.002	0.002	0.000	0.000	0.000	0.000
292	A	321	LEU	0	-0.060	-0.027	66.000	0.000	0.000	0.000	0.000	0.000	0.000
293	A	322	VAL	0	0.029	0.024	60.888	0.000	0.000	0.000	0.000	0.000	0.000
294	A	323	THR	0	-0.019	-0.026	61.747	0.000	0.000	0.000	0.000	0.000	0.000
295	A	324	ASP	-1	-0.940	-0.967	60.306	-0.038	-0.038	0.000	0.000	0.000	0.000
296	A	325	THR	0	-0.007	0.000	55.013	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	326	PRO	0	-0.005	0.000	54.022	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	327	LYS	1	1.030	1.000	50.966	0.048	0.048	0.000	0.000	0.000	0.000
299	A	328	HIS	0	-0.055	-0.009	48.834	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	329	TYR	0	0.024	0.006	48.466	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	330	THR	0	0.008	0.002	49.641	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	331	ASP	-1	-0.833	-0.900	47.418	-0.052	-0.052	0.000	0.000	0.000	0.000
303	A	332	THR	0	-0.020	-0.010	42.385	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	333	SER	0	-0.099	-0.059	40.045	0.001	0.001	0.000	0.000	0.000	0.000
305	A	334	VAL	0	0.014	0.038	34.415	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	335	VAL	0	0.023	0.007	32.343	0.004	0.004	0.000	0.000	0.000	0.000
307	A	336	ASN	0	-0.039	-0.031	29.570	-0.013	-0.013	0.000	0.000	0.000	0.000
308	A	337	MET	0	0.037	0.020	29.147	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	338	PHE	0	-0.067	-0.037	26.409	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	339	ASP	-1	-0.805	-0.893	21.193	-0.240	-0.240	0.000	0.000	0.000	0.000
311	A	340	ASP	-1	-0.946	-0.960	22.173	-0.180	-0.180	0.000	0.000	0.000	0.000
312	A	341	ALA	0	0.055	0.011	17.514	-0.028	-0.028	0.000	0.000	0.000	0.000
313	A	342	THR	0	-0.085	-0.028	19.055	0.032	0.032	0.000	0.000	0.000	0.000
314	A	343	ILE	0	0.072	0.020	13.345	-0.034	-0.034	0.000	0.000	0.000	0.000
315	A	344	GLY	0	-0.048	-0.019	17.635	0.036	0.036	0.000	0.000	0.000	0.000
316	A	345	GLY	0	0.064	-0.009	18.159	-0.026	-0.026	0.000	0.000	0.000	0.000
317	A	346	GLU	-1	-0.875	-0.893	19.495	-0.013	-0.013	0.000	0.000	0.000	0.000
318	A	347	MET	0	0.002	0.001	19.369	0.014	0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:DAL)