FMO DATABASE

FMODB ID: 85QNY

Calculation Name: 4U3V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U3V

Chain ID: A

ChEMBL ID:

UniProt ID: O31784

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	250
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3326432.653671
FMO2-HF: Nuclear repulsion	3228458.109002
FMO2-HF: Total energy	-97974.544669
FMO2-MP2: Total energy	-98263.544627

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:1:GLN)

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

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.
-22.549	-18.87	11.671	-6.899	-8.451	-0.015

Interaction energy analysis for fragmet #1(A:1:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.014

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	3	VAL	0	0.005	0.002	3.038	-1.531	1.016	0.164	-1.294	-1.417	0.000
4	A	4	ILE	0	0.040	0.024	5.439	-0.443	-0.443	0.000	0.000	0.000	0.000
5	A	5	GLN	0	-0.041	-0.033	7.057	0.345	0.345	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.756	-0.826	10.213	-0.488	-0.488	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.041	-0.031	13.515	0.072	0.072	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.000	0.011	16.843	-0.010	-0.010	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.004	-0.019	20.327	0.021	0.021	0.000	0.000	0.000	0.000
10	A	10	TYR	0	0.028	0.005	23.501	0.003	0.003	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.811	-0.889	27.180	-0.105	-0.105	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.791	-0.845	22.002	-0.236	-0.236	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.044	0.008	26.391	0.011	0.011	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.040	-0.044	21.084	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.024	-0.007	23.890	0.010	0.010	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.049	-0.044	26.537	0.010	0.010	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.036	-0.004	28.910	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	HIS	0	-0.040	-0.042	28.286	0.008	0.008	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.011	0.019	30.029	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.043	0.007	32.279	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.026	-0.011	34.126	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	ASN	0	0.001	0.000	36.771	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.859	-0.924	31.997	-0.039	-0.039	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.871	0.921	28.952	0.098	0.098	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.018	-0.011	27.391	0.004	0.004	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.010	0.020	19.838	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.030	0.027	23.225	0.016	0.016	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.057	0.019	22.790	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.016	-0.010	21.960	0.011	0.011	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.015	-0.002	17.444	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.020	-0.016	17.339	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.027	0.022	16.753	0.042	0.042	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.011	-0.017	15.641	0.023	0.023	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.002	-0.001	12.442	-0.045	-0.045	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.001	0.001	11.795	0.084	0.084	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.008	0.000	11.512	0.091	0.091	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.753	-0.863	9.100	-0.915	-0.915	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.029	-0.009	7.295	-0.140	-0.140	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.003	-0.005	6.918	0.595	0.595	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.047	-0.006	6.978	0.079	0.079	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.068	-0.025	2.027	-11.227	-10.908	7.103	-3.185	-4.236	0.020
42	A	42	LEU	0	-0.028	-0.008	1.998	-9.970	-9.457	4.404	-2.363	-2.554	-0.035
43	A	43	PHE	0	-0.036	-0.019	4.573	0.052	0.104	-0.001	-0.001	-0.050	0.000
44	A	44	PRO	0	0.039	0.025	3.491	-0.161	0.087	0.001	-0.056	-0.194	0.000
45	A	45	GLU	-1	-0.957	-0.991	6.315	-0.434	-0.434	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.854	-0.916	9.230	0.051	0.051	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.116	-0.064	10.958	-0.156	-0.156	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.037	-0.039	13.648	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.037	0.031	13.598	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.829	0.909	14.759	-0.041	-0.041	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.008	0.007	13.092	0.062	0.062	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.024	-0.046	16.830	-0.031	-0.031	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.826	0.895	19.680	-0.205	-0.205	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.007	0.027	18.412	0.019	0.019	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.026	-0.010	21.153	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.005	-0.024	21.747	0.016	0.016	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.024	-0.006	22.733	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.009	-0.002	23.909	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.002	0.016	24.197	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.025	0.009	20.255	0.006	0.006	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.006	0.003	24.694	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.037	-0.004	23.111	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.874	0.929	27.139	0.041	0.041	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.040	0.007	29.086	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.012	0.000	29.038	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.871	-0.925	25.519	-0.081	-0.081	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.027	-0.028	20.087	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.025	0.001	19.555	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.805	-0.886	15.033	-0.272	-0.272	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.000	-0.009	15.089	0.058	0.058	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.005	-0.024	10.703	0.033	0.033	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.014	0.007	10.206	0.049	0.049	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.865	0.930	9.251	0.108	0.108	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.027	0.006	6.927	-0.245	-0.245	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.025	0.000	10.186	0.016	0.016	0.000	0.000	0.000	0.000
76	A	76	GLN	0	0.002	0.006	12.446	0.113	0.113	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.794	0.886	14.686	-0.453	-0.453	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.884	-0.932	18.078	0.398	0.398	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.029	-0.020	17.392	0.051	0.051	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.045	-0.039	16.959	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.056	0.041	10.695	0.053	0.053	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.815	-0.896	13.891	0.302	0.302	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.001	-0.008	10.690	0.190	0.190	0.000	0.000	0.000	0.000
84	A	84	GLN	0	0.002	-0.005	13.629	-0.174	-0.174	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.001	0.003	13.942	0.042	0.042	0.000	0.000	0.000	0.000
86	A	86	MET	0	-0.005	0.013	14.771	-0.038	-0.038	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.010	-0.016	15.769	-0.046	-0.046	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.807	0.891	16.029	0.178	0.178	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.771	-0.852	19.511	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.044	0.012	23.324	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.025	-0.017	24.963	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.041	-0.042	25.271	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.025	0.025	22.174	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.024	-0.005	20.563	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	TRP	0	-0.028	-0.018	14.263	0.012	0.012	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.835	0.906	18.792	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.045	0.008	19.328	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.019	0.017	19.262	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.017	-0.008	19.267	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.007	0.007	17.999	0.041	0.041	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.049	0.024	17.530	-0.059	-0.059	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.030	-0.002	16.027	0.043	0.043	0.000	0.000	0.000	0.000
103	A	103	CYS	0	-0.033	-0.001	12.060	-0.032	-0.032	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.024	0.009	13.667	0.091	0.091	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.034	0.025	11.533	-0.069	-0.069	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.015	-0.010	14.551	0.028	0.028	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.007	-0.001	17.000	-0.038	-0.038	0.000	0.000	0.000	0.000
108	A	108	PHE	0	0.005	-0.001	19.368	0.015	0.015	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.832	-0.881	21.049	-0.064	-0.064	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.032	-0.024	24.510	0.006	0.006	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.840	0.917	26.548	0.050	0.050	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.981	0.981	29.812	0.062	0.062	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.002	-0.005	31.957	0.009	0.009	0.000	0.000	0.000	0.000
114	A	114	ASN	0	0.008	0.023	34.417	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.074	0.038	33.246	0.006	0.006	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.765	-0.874	37.196	-0.063	-0.063	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.067	-0.032	40.780	0.005	0.005	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.039	0.020	37.188	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.820	0.898	39.968	0.068	0.068	0.000	0.000	0.000	0.000
120	A	120	HIS	0	-0.038	-0.012	41.373	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.100	-0.053	42.575	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.040	-0.010	39.599	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	THR	0	0.023	0.013	44.037	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.853	0.924	42.819	0.058	0.058	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.013	0.020	41.021	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	HIS	0	-0.018	-0.032	43.868	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	127	HIS	0	0.001	-0.004	44.517	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.020	0.018	38.073	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.892	-0.921	39.847	-0.073	-0.073	0.000	0.000	0.000	0.000
130	A	137	GLY	0	-0.009	-0.016	38.205	0.001	0.001	0.000	0.000	0.000	0.000
131	A	138	PRO	0	-0.057	-0.034	33.132	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	139	GLU	-1	-0.902	-0.929	35.108	-0.056	-0.056	0.000	0.000	0.000	0.000
133	A	140	TRP	0	-0.005	-0.017	28.780	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	141	GLY	0	0.028	0.021	32.190	0.002	0.002	0.000	0.000	0.000	0.000
135	A	142	GLU	-1	-0.819	-0.935	31.895	-0.101	-0.101	0.000	0.000	0.000	0.000
136	A	143	LEU	0	-0.072	-0.016	25.172	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	144	PHE	0	0.000	-0.011	25.179	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	145	LYS	1	0.777	0.899	29.787	0.091	0.091	0.000	0.000	0.000	0.000
139	A	146	THR	0	-0.001	-0.004	27.877	0.003	0.003	0.000	0.000	0.000	0.000
140	A	147	ILE	0	-0.004	0.002	31.279	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	148	THR	0	-0.015	-0.013	33.773	0.000	0.000	0.000	0.000	0.000	0.000
142	A	149	HIS	0	-0.053	-0.026	36.291	0.004	0.004	0.000	0.000	0.000	0.000
143	A	150	LEU	0	0.063	0.031	36.117	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	151	TYR	0	-0.001	-0.005	38.907	0.002	0.002	0.000	0.000	0.000	0.000
145	A	152	ARG	1	0.805	0.892	39.712	0.034	0.034	0.000	0.000	0.000	0.000
146	A	153	ASP	-1	-0.710	-0.824	41.618	-0.023	-0.023	0.000	0.000	0.000	0.000
147	A	154	HIS	0	0.092	0.052	42.290	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	155	LYS	1	0.796	0.868	40.079	0.026	0.026	0.000	0.000	0.000	0.000
149	A	156	SER	0	-0.047	-0.032	37.648	0.001	0.001	0.000	0.000	0.000	0.000
150	A	157	ILE	0	0.005	0.002	35.271	0.000	0.000	0.000	0.000	0.000	0.000
151	A	158	LEU	0	-0.011	0.009	34.543	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	159	ALA	0	0.009	-0.004	33.031	0.001	0.001	0.000	0.000	0.000	0.000
153	A	160	LYS	1	0.732	0.854	33.209	0.111	0.111	0.000	0.000	0.000	0.000
154	A	161	ILE	0	0.033	0.004	27.146	0.004	0.004	0.000	0.000	0.000	0.000
155	A	162	ARG	1	0.900	0.931	30.081	0.149	0.149	0.000	0.000	0.000	0.000
156	A	163	LEU	0	-0.013	-0.004	23.601	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	164	PRO	0	-0.018	-0.009	25.132	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	165	GLN	0	0.001	-0.017	24.419	-0.014	-0.014	0.000	0.000	0.000	0.000
159	A	166	SER	0	-0.036	-0.027	24.530	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	167	GLY	0	0.036	0.029	25.622	0.015	0.015	0.000	0.000	0.000	0.000
161	A	168	LEU	0	0.031	0.016	25.006	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	169	ALA	0	0.020	0.015	21.817	0.011	0.011	0.000	0.000	0.000	0.000
163	A	170	ASN	0	-0.052	-0.066	20.930	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	171	GLY	0	0.027	0.026	18.335	0.001	0.001	0.000	0.000	0.000	0.000
165	A	172	HIS	1	0.762	0.858	16.313	0.258	0.258	0.000	0.000	0.000	0.000
166	A	173	HIS	0	-0.014	-0.006	13.920	0.040	0.040	0.000	0.000	0.000	0.000
167	A	174	TYR	0	-0.021	-0.052	13.641	-0.020	-0.020	0.000	0.000	0.000	0.000
168	A	175	THR	0	-0.049	-0.025	11.893	-0.030	-0.030	0.000	0.000	0.000	0.000
169	A	176	VAL	0	0.026	0.012	14.566	0.057	0.057	0.000	0.000	0.000	0.000
170	A	177	SER	0	0.032	0.026	17.288	0.028	0.028	0.000	0.000	0.000	0.000
171	A	178	PRO	0	0.070	0.046	18.458	0.025	0.025	0.000	0.000	0.000	0.000
172	A	179	LEU	0	0.002	-0.009	20.942	0.026	0.026	0.000	0.000	0.000	0.000
173	A	180	MET	0	0.015	0.031	22.112	0.023	0.023	0.000	0.000	0.000	0.000
174	A	181	THR	0	-0.034	-0.025	21.658	0.016	0.016	0.000	0.000	0.000	0.000
175	A	182	ASN	0	0.028	0.014	23.965	0.024	0.024	0.000	0.000	0.000	0.000
176	A	183	SER	0	0.006	0.005	26.666	0.005	0.005	0.000	0.000	0.000	0.000
177	A	184	ALA	0	0.001	0.001	26.948	0.009	0.009	0.000	0.000	0.000	0.000
178	A	185	TYR	0	0.015	0.014	28.406	0.012	0.012	0.000	0.000	0.000	0.000
179	A	186	LEU	0	0.052	0.024	30.178	0.006	0.006	0.000	0.000	0.000	0.000
180	A	187	ALA	0	0.015	0.015	32.036	0.004	0.004	0.000	0.000	0.000	0.000
181	A	188	ILE	0	-0.019	-0.008	30.365	0.005	0.005	0.000	0.000	0.000	0.000
182	A	189	LEU	0	-0.008	-0.007	34.141	0.005	0.005	0.000	0.000	0.000	0.000
183	A	190	SER	0	0.005	-0.010	36.242	0.002	0.002	0.000	0.000	0.000	0.000
184	A	191	PHE	0	-0.083	-0.039	36.996	0.002	0.002	0.000	0.000	0.000	0.000
185	A	192	LEU	0	-0.022	-0.029	36.500	0.003	0.003	0.000	0.000	0.000	0.000
186	A	193	GLU	-1	-0.829	-0.887	40.097	-0.032	-0.032	0.000	0.000	0.000	0.000
187	A	194	GLN	0	-0.085	-0.038	41.880	0.000	0.000	0.000	0.000	0.000	0.000
188	A	195	PHE	0	-0.026	-0.013	41.419	0.002	0.002	0.000	0.000	0.000	0.000
189	A	196	ASP	-1	-0.876	-0.921	45.841	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	197	MET	0	-0.101	-0.052	41.897	0.002	0.002	0.000	0.000	0.000	0.000
191	A	198	THR	0	-0.037	-0.018	43.966	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	199	GLY	0	0.027	0.005	43.190	0.003	0.003	0.000	0.000	0.000	0.000
193	A	200	GLY	0	-0.017	-0.005	39.257	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	201	PHE	0	0.004	-0.006	35.386	0.004	0.004	0.000	0.000	0.000	0.000
195	A	202	LEU	0	0.019	0.014	30.971	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	203	PRO	0	-0.028	-0.010	27.738	0.008	0.008	0.000	0.000	0.000	0.000
197	A	204	PHE	0	-0.001	-0.002	28.218	0.003	0.003	0.000	0.000	0.000	0.000
198	A	205	GLY	0	0.046	0.014	24.489	0.016	0.016	0.000	0.000	0.000	0.000
199	A	206	ILE	0	-0.060	-0.018	22.067	-0.021	-0.021	0.000	0.000	0.000	0.000
200	A	207	ASN	0	-0.050	-0.016	23.125	0.020	0.020	0.000	0.000	0.000	0.000
201	A	208	ASP	-1	-0.781	-0.882	20.924	0.098	0.098	0.000	0.000	0.000	0.000
202	A	209	ILE	0	0.007	0.013	18.581	-0.027	-0.027	0.000	0.000	0.000	0.000
203	A	210	GLN	0	-0.018	0.000	18.767	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	211	PHE	0	0.034	0.014	12.433	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	212	THR	0	0.057	0.014	15.894	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	213	LYS	1	0.852	0.919	9.739	1.062	1.062	0.000	0.000	0.000	0.000
207	A	214	GLN	0	-0.018	0.003	14.130	-0.086	-0.086	0.000	0.000	0.000	0.000
208	A	215	THR	0	-0.012	-0.012	16.664	0.017	0.017	0.000	0.000	0.000	0.000
209	A	216	ILE	0	-0.029	-0.010	18.555	0.023	0.023	0.000	0.000	0.000	0.000
210	A	217	LYS	1	0.941	0.957	22.044	0.274	0.274	0.000	0.000	0.000	0.000
211	A	218	GLY	0	0.014	0.006	23.895	0.000	0.000	0.000	0.000	0.000	0.000
212	A	219	ASP	-1	-0.794	-0.863	27.710	-0.129	-0.129	0.000	0.000	0.000	0.000
213	A	220	CYS	0	-0.079	-0.027	27.344	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	221	TRP	0	0.031	-0.007	29.615	0.012	0.012	0.000	0.000	0.000	0.000
215	A	222	LEU	0	0.003	0.006	27.222	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	223	LEU	0	-0.001	0.011	30.662	0.005	0.005	0.000	0.000	0.000	0.000
217	A	224	ILE	0	-0.013	-0.004	30.875	0.001	0.001	0.000	0.000	0.000	0.000
218	A	225	THR	0	-0.002	-0.006	33.094	0.001	0.001	0.000	0.000	0.000	0.000
219	A	226	LEU	0	-0.022	0.004	34.000	0.003	0.003	0.000	0.000	0.000	0.000
220	A	227	VAL	0	-0.041	-0.022	32.308	0.001	0.001	0.000	0.000	0.000	0.000
221	A	228	LYS	1	0.895	0.947	30.748	-0.043	-0.043	0.000	0.000	0.000	0.000
222	A	229	ASN	0	0.034	0.017	36.324	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	230	THR	0	0.021	0.015	37.280	0.001	0.001	0.000	0.000	0.000	0.000
224	A	231	GLY	0	0.015	0.013	37.900	0.002	0.002	0.000	0.000	0.000	0.000
225	A	232	ASP	-1	-0.821	-0.911	38.216	0.025	0.025	0.000	0.000	0.000	0.000
226	A	233	MET	0	-0.074	-0.002	32.061	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	234	LEU	0	0.006	0.003	34.721	0.000	0.000	0.000	0.000	0.000	0.000
228	A	235	LEU	0	-0.039	-0.020	30.464	0.000	0.000	0.000	0.000	0.000	0.000
229	A	236	PHE	0	0.040	0.012	31.059	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	237	ASP	-1	-0.847	-0.914	29.177	0.013	0.013	0.000	0.000	0.000	0.000
231	A	238	VAL	0	-0.029	-0.026	27.011	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	239	ASP	-1	-0.790	-0.885	26.878	-0.054	-0.054	0.000	0.000	0.000	0.000
233	A	240	VAL	0	0.006	0.003	24.339	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	241	ILE	0	-0.028	-0.017	26.497	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	242	ASN	0	0.007	-0.014	26.883	0.005	0.005	0.000	0.000	0.000	0.000
236	A	243	GLU	-1	-0.760	-0.877	29.088	-0.108	-0.108	0.000	0.000	0.000	0.000
237	A	244	SER	0	-0.067	-0.035	29.913	0.003	0.003	0.000	0.000	0.000	0.000
238	A	245	SER	0	-0.031	-0.023	32.198	0.009	0.009	0.000	0.000	0.000	0.000
239	A	246	GLU	-1	-0.845	-0.900	27.753	-0.116	-0.116	0.000	0.000	0.000	0.000
240	A	247	THR	0	-0.049	-0.014	26.423	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	248	VAL	0	-0.005	-0.019	22.918	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	249	LEU	0	-0.008	0.004	19.524	-0.024	-0.024	0.000	0.000	0.000	0.000
243	A	250	HIS	1	0.778	0.879	22.066	0.077	0.077	0.000	0.000	0.000	0.000
244	A	251	TYR	0	0.062	0.034	20.984	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	252	SER	0	0.000	0.010	24.431	0.001	0.001	0.000	0.000	0.000	0.000
246	A	253	GLY	0	0.061	0.006	26.032	0.012	0.012	0.000	0.000	0.000	0.000
247	A	254	TYR	0	-0.041	-0.034	25.370	0.014	0.014	0.000	0.000	0.000	0.000
248	A	255	SER	0	-0.048	-0.035	27.678	0.001	0.001	0.000	0.000	0.000	0.000
249	A	256	LEU	0	0.036	0.014	29.342	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	257	LYS	1	0.862	0.913	32.173	-0.029	-0.029	0.000	0.000	0.000	0.000

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