FMO DATABASE

FMODB ID: 8N9MY

Calculation Name: 2WNK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WNK

Chain ID: A

ChEMBL ID:

UniProt ID: Q6RUA7

Base Structure: X-ray

Registration Date: 2023-09-27

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	220
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2235781.986352
FMO2-HF: Nuclear repulsion	2150877.72513
FMO2-HF: Total energy	-84904.261221
FMO2-MP2: Total energy	-85144.894055

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:4:THR)

Summations of interaction energy for fragment #1(A:4:THR)

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.
-12.347	-4.712	3.185	-4.385	-6.435	-0.013

Interaction energy analysis for fragmet #1(A:4:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.027

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	6	CYS	0	-0.057	-0.006	3.689	-2.066	-0.372	-0.008	-0.742	-0.944	0.001
4	A	7	GLU	-1	-0.924	-0.970	5.582	1.600	1.600	0.000	0.000	0.000	0.000
5	A	8	THR	0	-0.078	-0.038	7.765	0.062	0.062	0.000	0.000	0.000	0.000
6	A	9	GLU	-1	-0.848	-0.931	9.924	-0.147	-0.147	0.000	0.000	0.000	0.000
7	A	10	GLY	0	-0.003	0.004	13.075	0.016	0.016	0.000	0.000	0.000	0.000
8	A	11	SER	0	-0.082	-0.033	10.477	0.000	0.000	0.000	0.000	0.000	0.000
9	A	12	SER	0	0.000	-0.021	9.226	0.072	0.072	0.000	0.000	0.000	0.000
10	A	13	ILE	0	-0.029	0.010	3.016	-0.518	-0.061	0.097	-0.131	-0.423	0.000
11	A	14	SER	0	-0.029	-0.027	6.344	0.324	0.324	0.000	0.000	0.000	0.000
12	A	15	PHE	0	0.006	0.004	2.302	-1.223	-0.393	1.123	-0.804	-1.150	-0.001
13	A	16	THR	0	0.000	-0.006	7.786	0.299	0.299	0.000	0.000	0.000	0.000
14	A	17	VAL	0	-0.026	-0.007	10.994	-0.055	-0.055	0.000	0.000	0.000	0.000
15	A	18	GLU	-1	-0.824	-0.937	12.781	-0.480	-0.480	0.000	0.000	0.000	0.000
16	A	19	LYS	1	0.873	0.949	15.246	0.302	0.302	0.000	0.000	0.000	0.000
17	A	20	ALA	0	-0.030	0.001	16.035	-0.030	-0.030	0.000	0.000	0.000	0.000
18	A	21	GLY	0	0.003	-0.013	16.750	0.022	0.022	0.000	0.000	0.000	0.000
19	A	22	HIS	0	-0.061	-0.019	12.103	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	23	VAL	0	-0.005	-0.008	8.213	0.035	0.035	0.000	0.000	0.000	0.000
21	A	24	VAL	0	-0.024	-0.004	5.670	-0.134	-0.134	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.928	0.964	4.138	0.113	0.310	-0.001	-0.051	-0.144	0.000
23	A	26	PHE	0	0.000	-0.002	2.352	-10.511	-7.182	1.937	-2.511	-2.755	-0.014
24	A	27	ASN	0	0.034	0.026	3.385	0.029	0.705	0.009	-0.012	-0.674	0.001
25	A	28	CYS	0	-0.053	0.014	5.403	-0.958	-0.959	-0.002	-0.008	0.012	0.000
26	A	29	PRO	0	0.066	0.044	7.342	0.167	0.167	0.000	0.000	0.000	0.000
27	A	30	SER	0	-0.005	-0.021	8.826	-0.143	-0.143	0.000	0.000	0.000	0.000
28	A	31	THR	0	-0.029	-0.008	12.125	-0.062	-0.062	0.000	0.000	0.000	0.000
29	A	32	LEU	0	-0.053	-0.027	10.983	-0.050	-0.050	0.000	0.000	0.000	0.000
30	A	33	GLU	-1	-0.807	-0.891	12.327	0.112	0.112	0.000	0.000	0.000	0.000
31	A	34	GLU	-1	-0.816	-0.864	12.823	0.025	0.025	0.000	0.000	0.000	0.000
32	A	35	ILE	0	-0.052	-0.046	11.005	-0.055	-0.055	0.000	0.000	0.000	0.000
33	A	36	LYS	1	0.901	0.976	13.973	0.199	0.199	0.000	0.000	0.000	0.000
34	A	37	PRO	0	0.045	-0.033	15.063	-0.064	-0.064	0.000	0.000	0.000	0.000
35	A	38	ALA	0	0.016	0.016	16.834	0.002	0.002	0.000	0.000	0.000	0.000
36	A	39	TYR	0	-0.008	-0.016	14.987	0.005	0.005	0.000	0.000	0.000	0.000
37	A	40	GLU	-1	-0.909	-0.942	17.336	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	41	ALA	0	-0.003	0.024	18.308	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	42	GLY	0	0.018	-0.006	18.906	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.903	-0.967	20.603	-0.104	-0.104	0.000	0.000	0.000	0.000
41	A	44	SER	0	0.004	0.003	22.634	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	45	THR	0	-0.061	-0.028	16.108	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	46	LYS	1	0.914	0.967	18.649	0.126	0.126	0.000	0.000	0.000	0.000
44	A	47	VAL	0	0.011	0.001	15.430	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	48	CYS	0	-0.114	-0.047	16.178	0.078	0.078	0.000	0.000	0.000	0.000
46	A	49	THR	0	0.002	-0.019	17.131	-0.038	-0.038	0.000	0.000	0.000	0.000
47	A	50	THR	0	0.012	0.002	18.923	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	51	ALA	0	0.012	-0.004	15.200	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	52	ASP	-1	-0.843	-0.930	15.716	-0.275	-0.275	0.000	0.000	0.000	0.000
50	A	54	SER	0	-0.009	0.014	19.222	0.023	0.023	0.000	0.000	0.000	0.000
51	A	55	ASN	0	-0.056	-0.018	21.747	0.023	0.023	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.857	-0.942	20.330	-0.186	-0.186	0.000	0.000	0.000	0.000
53	A	57	ALA	0	-0.038	-0.017	20.950	0.020	0.020	0.000	0.000	0.000	0.000
54	A	58	ALA	0	0.050	0.028	20.836	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	59	LEU	0	0.022	0.003	16.122	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	60	LYS	1	0.851	0.923	19.551	0.127	0.127	0.000	0.000	0.000	0.000
57	A	61	ASP	-1	-0.890	-0.944	22.276	-0.134	-0.134	0.000	0.000	0.000	0.000
58	A	62	VAL	0	-0.106	-0.049	19.353	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	63	LEU	0	-0.031	-0.023	15.754	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	64	LYS	1	0.941	0.968	19.995	0.186	0.186	0.000	0.000	0.000	0.000
61	A	65	SER	0	-0.014	0.000	20.937	0.018	0.018	0.000	0.000	0.000	0.000
62	A	66	ALA	0	0.054	0.028	15.861	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	67	SER	0	-0.040	-0.019	15.477	0.040	0.040	0.000	0.000	0.000	0.000
64	A	68	LEU	0	0.051	0.031	10.406	-0.056	-0.056	0.000	0.000	0.000	0.000
65	A	69	ALA	0	-0.037	-0.004	12.139	0.038	0.038	0.000	0.000	0.000	0.000
66	A	70	GLN	0	0.062	0.013	11.394	-0.043	-0.043	0.000	0.000	0.000	0.000
67	A	71	ALA	0	-0.051	-0.028	11.552	-0.038	-0.038	0.000	0.000	0.000	0.000
68	A	72	GLU	-1	-0.896	-0.926	11.618	0.431	0.431	0.000	0.000	0.000	0.000
69	A	73	GLY	0	-0.006	0.010	9.622	0.124	0.124	0.000	0.000	0.000	0.000
70	A	74	SER	0	-0.089	-0.069	9.635	-0.125	-0.125	0.000	0.000	0.000	0.000
71	A	75	GLY	0	0.018	0.031	6.685	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	76	PRO	0	-0.028	-0.036	3.318	-0.875	-0.431	0.031	-0.089	-0.386	0.000
73	A	77	SER	0	0.012	0.008	4.243	0.169	0.178	-0.001	-0.037	0.029	0.000
74	A	78	GLY	0	-0.003	-0.002	7.569	-0.201	-0.201	0.000	0.000	0.000	0.000
75	A	79	GLY	0	0.028	0.010	8.702	0.165	0.165	0.000	0.000	0.000	0.000
76	A	80	ASN	0	-0.028	0.000	9.869	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	81	ASP	-1	-0.825	-0.910	6.877	2.150	2.150	0.000	0.000	0.000	0.000
78	A	82	PHE	0	0.016	-0.010	6.860	-0.291	-0.291	0.000	0.000	0.000	0.000
79	A	83	THR	0	-0.059	-0.041	6.628	0.009	0.009	0.000	0.000	0.000	0.000
80	A	84	LEU	0	0.014	0.015	8.586	0.062	0.062	0.000	0.000	0.000	0.000
81	A	85	THR	0	-0.002	-0.008	10.420	-0.107	-0.107	0.000	0.000	0.000	0.000
82	A	86	VAL	0	0.009	0.005	13.100	0.022	0.022	0.000	0.000	0.000	0.000
83	A	87	ASP	-1	-0.898	-0.941	15.472	-0.161	-0.161	0.000	0.000	0.000	0.000
84	A	88	ALA	0	-0.019	-0.018	18.654	0.015	0.015	0.000	0.000	0.000	0.000
85	A	89	LEU	0	-0.083	-0.022	16.941	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	90	PRO	0	0.002	0.014	19.068	0.031	0.031	0.000	0.000	0.000	0.000
87	A	91	GLU	-1	-0.868	-0.952	22.116	-0.189	-0.189	0.000	0.000	0.000	0.000
88	A	92	ALA	0	-0.037	-0.015	24.102	0.005	0.005	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.914	-0.955	18.696	-0.410	-0.410	0.000	0.000	0.000	0.000
90	A	94	THR	0	-0.028	-0.019	18.520	0.017	0.017	0.000	0.000	0.000	0.000
91	A	95	SER	0	0.012	-0.018	15.467	-0.042	-0.042	0.000	0.000	0.000	0.000
92	A	96	VAL	0	-0.057	-0.014	12.987	0.067	0.067	0.000	0.000	0.000	0.000
93	A	97	PHE	0	-0.004	-0.013	12.676	-0.123	-0.123	0.000	0.000	0.000	0.000
94	A	98	PHE	0	0.015	0.009	10.483	0.096	0.096	0.000	0.000	0.000	0.000
95	A	99	LEU	0	-0.008	-0.009	12.070	-0.079	-0.079	0.000	0.000	0.000	0.000
96	A	101	GLN	0	0.007	-0.015	12.222	-0.061	-0.061	0.000	0.000	0.000	0.000
97	A	102	ARG	1	0.920	0.965	15.615	0.054	0.054	0.000	0.000	0.000	0.000
98	A	103	THR	0	0.019	-0.018	17.791	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	104	GLY	0	-0.045	-0.023	19.484	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	105	ALA	0	-0.091	-0.018	19.999	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	115	ALA	0	-0.048	-0.046	17.645	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	116	VAL	0	0.024	0.030	12.789	0.008	0.008	0.000	0.000	0.000	0.000
103	A	117	PRO	0	0.004	0.000	16.072	0.031	0.031	0.000	0.000	0.000	0.000
104	A	118	SER	0	0.015	-0.009	16.393	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	119	ASP	-1	-0.956	-0.970	17.284	-0.105	-0.105	0.000	0.000	0.000	0.000
106	A	120	LYS	1	0.892	0.945	14.510	0.179	0.179	0.000	0.000	0.000	0.000
107	A	122	GLY	0	0.017	0.010	10.634	0.038	0.038	0.000	0.000	0.000	0.000
108	A	123	VAL	0	0.024	0.014	6.741	-0.280	-0.280	0.000	0.000	0.000	0.000
109	A	124	HIS	0	0.014	0.033	8.763	0.293	0.293	0.000	0.000	0.000	0.000
110	A	125	ILE	0	-0.002	-0.012	8.621	-0.239	-0.239	0.000	0.000	0.000	0.000
111	A	126	LEU	0	-0.004	0.010	10.824	0.146	0.146	0.000	0.000	0.000	0.000
112	A	127	VAL	0	-0.023	-0.016	13.397	-0.056	-0.056	0.000	0.000	0.000	0.000
113	A	128	LYS	1	0.921	0.955	15.662	0.545	0.545	0.000	0.000	0.000	0.000
114	A	129	ALA	0	0.017	0.003	18.335	0.010	0.010	0.000	0.000	0.000	0.000
115	A	130	ALA	0	0.003	-0.003	21.743	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	131	PRO	0	-0.009	-0.004	21.980	0.011	0.011	0.000	0.000	0.000	0.000
117	A	132	GLN	0	-0.043	-0.016	25.151	0.022	0.022	0.000	0.000	0.000	0.000
118	A	133	ALA	0	-0.038	-0.018	28.176	0.009	0.009	0.000	0.000	0.000	0.000
119	A	134	PRO	0	-0.008	0.018	28.463	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	135	VAL	0	0.052	0.012	24.855	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	136	CYS	0	-0.114	-0.017	27.345	0.018	0.018	0.000	0.000	0.000	0.000
122	A	137	SER	0	-0.004	-0.017	24.713	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	138	ALA	0	0.009	0.012	26.437	0.005	0.005	0.000	0.000	0.000	0.000
124	A	139	GLN	0	0.052	-0.005	29.165	0.002	0.002	0.000	0.000	0.000	0.000
125	A	140	ASP	-1	-0.963	-0.973	30.615	-0.023	-0.023	0.000	0.000	0.000	0.000
126	A	141	HIS	0	0.001	0.019	32.378	0.006	0.006	0.000	0.000	0.000	0.000
127	A	142	THR	0	-0.011	-0.024	34.012	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	143	LEU	0	-0.026	0.002	31.461	0.001	0.001	0.000	0.000	0.000	0.000
129	A	144	GLU	-1	-0.943	-0.980	34.983	-0.050	-0.050	0.000	0.000	0.000	0.000
130	A	145	LEU	0	-0.021	-0.001	33.433	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	146	GLN	0	-0.010	-0.022	38.067	0.005	0.005	0.000	0.000	0.000	0.000
132	A	147	ILE	0	0.009	0.024	38.374	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	148	THR	0	-0.027	-0.037	41.875	0.003	0.003	0.000	0.000	0.000	0.000
134	A	149	ALA	0	0.016	0.014	44.104	0.003	0.003	0.000	0.000	0.000	0.000
135	A	150	ALA	0	0.042	0.025	44.067	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	151	ASN	0	-0.096	-0.065	42.421	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	152	SER	0	-0.036	-0.014	40.223	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	153	ASP	-1	-0.907	-0.971	35.134	-0.111	-0.111	0.000	0.000	0.000	0.000
139	A	154	THR	0	0.030	0.025	35.330	0.001	0.001	0.000	0.000	0.000	0.000
140	A	155	SER	0	0.015	-0.008	29.922	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	156	PHE	0	-0.010	-0.009	28.593	0.007	0.007	0.000	0.000	0.000	0.000
142	A	157	VAL	0	0.054	0.020	23.224	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	158	CYS	0	-0.051	0.015	23.912	0.009	0.009	0.000	0.000	0.000	0.000
144	A	159	GLY	0	0.051	0.003	22.034	-0.023	-0.023	0.000	0.000	0.000	0.000
145	A	160	GLY	0	0.028	0.008	20.570	0.019	0.019	0.000	0.000	0.000	0.000
146	A	161	THR	0	-0.008	-0.018	19.723	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	162	PHE	0	-0.071	-0.025	20.966	0.013	0.013	0.000	0.000	0.000	0.000
148	A	163	ASN	0	-0.016	-0.024	18.330	0.000	0.000	0.000	0.000	0.000	0.000
149	A	164	VAL	0	0.029	0.032	21.244	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	165	ILE	0	0.026	0.020	23.198	0.007	0.007	0.000	0.000	0.000	0.000
151	A	166	LYS	1	0.844	0.961	26.314	0.055	0.055	0.000	0.000	0.000	0.000
152	A	167	PRO	0	0.127	0.037	29.423	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	168	ALA	0	0.004	0.008	26.165	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	169	ASN	0	-0.030	-0.022	27.522	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	170	ALA	0	0.044	0.013	29.125	0.004	0.004	0.000	0.000	0.000	0.000
156	A	171	ALA	0	0.010	0.015	30.882	0.001	0.001	0.000	0.000	0.000	0.000
157	A	172	LYS	1	0.839	0.941	33.365	0.051	0.051	0.000	0.000	0.000	0.000
158	A	173	VAL	0	-0.012	0.000	33.879	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	174	LEU	0	0.010	0.010	33.649	0.005	0.005	0.000	0.000	0.000	0.000
160	A	175	GLN	0	0.007	-0.010	37.389	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	176	GLY	0	-0.009	0.020	40.414	0.000	0.000	0.000	0.000	0.000	0.000
162	A	177	ASP	-1	-0.813	-0.927	41.765	-0.036	-0.036	0.000	0.000	0.000	0.000
163	A	178	SER	0	-0.042	-0.034	40.552	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	179	CYS	0	-0.062	-0.017	36.173	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	180	GLU	-1	-0.906	-0.955	36.538	-0.022	-0.022	0.000	0.000	0.000	0.000
166	A	181	THR	0	-0.050	-0.028	38.365	0.002	0.002	0.000	0.000	0.000	0.000
167	A	182	GLU	-1	-0.914	-0.954	34.239	-0.049	-0.049	0.000	0.000	0.000	0.000
168	A	183	VAL	0	-0.010	-0.010	38.080	0.003	0.003	0.000	0.000	0.000	0.000
169	A	184	ASP	-1	-0.848	-0.930	38.066	-0.051	-0.051	0.000	0.000	0.000	0.000
170	A	185	LEU	0	0.033	0.021	35.605	0.002	0.002	0.000	0.000	0.000	0.000
171	A	186	VAL	0	-0.017	-0.009	38.673	0.002	0.002	0.000	0.000	0.000	0.000
172	A	187	SER	0	-0.094	-0.058	41.370	0.003	0.003	0.000	0.000	0.000	0.000
173	A	188	LEU	0	0.002	0.010	40.989	0.002	0.002	0.000	0.000	0.000	0.000
174	A	189	VAL	0	-0.039	-0.035	41.548	0.001	0.001	0.000	0.000	0.000	0.000
175	A	190	PRO	0	0.017	0.008	42.056	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	191	HIS	0	0.002	-0.002	41.732	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	192	ALA	0	-0.021	0.009	38.822	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	193	SER	0	-0.038	-0.028	34.460	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	194	ARG	1	0.907	0.974	26.964	0.111	0.111	0.000	0.000	0.000	0.000
180	A	195	SER	0	0.015	0.017	27.403	0.003	0.003	0.000	0.000	0.000	0.000
181	A	196	ALA	0	0.005	-0.010	24.539	0.007	0.007	0.000	0.000	0.000	0.000
182	A	197	LEU	0	-0.031	-0.027	21.703	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	198	GLU	-1	-0.887	-0.922	21.344	-0.258	-0.258	0.000	0.000	0.000	0.000
184	A	199	GLN	0	-0.010	-0.004	15.038	0.057	0.057	0.000	0.000	0.000	0.000
185	A	200	SER	0	0.070	0.022	17.648	0.000	0.000	0.000	0.000	0.000	0.000
186	A	201	GLY	0	-0.039	-0.031	19.574	0.019	0.019	0.000	0.000	0.000	0.000
187	A	202	LEU	0	-0.053	-0.010	21.918	0.027	0.027	0.000	0.000	0.000	0.000
188	A	203	ILE	0	-0.031	-0.009	24.854	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	204	LYS	1	0.991	0.994	27.871	0.143	0.143	0.000	0.000	0.000	0.000
190	A	205	LEU	0	-0.027	-0.011	31.029	0.002	0.002	0.000	0.000	0.000	0.000
191	A	206	SER	0	0.011	-0.005	34.243	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	207	VAL	0	-0.022	-0.015	36.849	0.003	0.003	0.000	0.000	0.000	0.000
193	A	208	THR	0	0.050	0.026	40.503	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	209	ASP	-1	-0.881	-0.918	43.161	-0.055	-0.055	0.000	0.000	0.000	0.000
195	A	210	LEU	0	-0.062	-0.035	45.008	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	211	PRO	0	-0.004	0.013	45.410	0.002	0.002	0.000	0.000	0.000	0.000
197	A	212	GLN	0	0.032	-0.001	48.061	0.002	0.002	0.000	0.000	0.000	0.000
198	A	213	GLN	0	-0.018	0.001	50.401	0.001	0.001	0.000	0.000	0.000	0.000
199	A	214	GLN	0	0.006	-0.011	47.160	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	215	GLN	0	-0.015	0.006	44.149	0.002	0.002	0.000	0.000	0.000	0.000
201	A	216	LYS	1	0.901	0.944	42.078	0.039	0.039	0.000	0.000	0.000	0.000
202	A	217	LEU	0	-0.021	0.000	37.420	0.001	0.001	0.000	0.000	0.000	0.000
203	A	219	TYR	0	0.013	-0.004	31.054	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	220	ARG	1	0.878	0.946	30.112	0.044	0.044	0.000	0.000	0.000	0.000
205	A	222	GLU	-1	-0.810	-0.936	25.853	-0.033	-0.033	0.000	0.000	0.000	0.000
206	A	223	ASP	-1	-0.767	-0.889	22.879	-0.035	-0.035	0.000	0.000	0.000	0.000
207	A	224	SER	0	-0.046	-0.030	21.031	0.001	0.001	0.000	0.000	0.000	0.000
208	A	225	SER	0	-0.032	-0.012	23.188	0.016	0.016	0.000	0.000	0.000	0.000
209	A	226	GLN	0	-0.096	-0.043	25.840	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	227	LYS	1	0.903	0.975	27.436	0.010	0.010	0.000	0.000	0.000	0.000
211	A	228	ALA	0	0.021	-0.017	28.132	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	230	LYS	1	0.959	0.981	30.586	0.031	0.031	0.000	0.000	0.000	0.000
213	A	231	VAL	0	0.044	0.020	30.791	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	232	LEU	0	-0.005	-0.006	33.975	0.001	0.001	0.000	0.000	0.000	0.000
215	A	233	VAL	0	0.017	0.002	36.266	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	234	THR	0	0.010	0.008	38.923	0.004	0.004	0.000	0.000	0.000	0.000
217	A	235	VAL	0	-0.024	-0.008	41.382	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	236	SER	0	0.003	-0.013	43.895	0.004	0.004	0.000	0.000	0.000	0.000
219	A	237	ALA	0	0.001	-0.003	47.351	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	238	SER	0	-0.030	-0.014	50.189	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:THR)