FMO DATABASE

FMODB ID: 6NLJZ

Calculation Name: 5D6H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5D6H

Chain ID: A

ChEMBL ID:

UniProt ID: Q6XBY4

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptHSide
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	229
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2657810.985469
FMO2-HF: Nuclear repulsion	2569579.731466
FMO2-HF: Total energy	-88231.254003
FMO2-MP2: Total energy	-88492.345725

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:ALA)

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

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.
-15.355	-9.935	6.488	-4.903	-7.004	-0.041

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : 0.002

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	PHE	0	0.031	0.006	2.371	-0.721	1.062	1.603	-1.301	-2.084	-0.001
4	A	4	LEU	0	-0.012	0.014	5.676	-0.046	-0.046	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.002	-0.014	8.204	0.036	0.036	0.000	0.000	0.000	0.000
6	A	6	TRP	0	-0.025	0.021	11.165	0.017	0.017	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.047	0.019	14.821	0.013	0.013	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.075	0.012	13.213	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.022	-0.030	16.252	-0.025	-0.025	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.002	0.025	17.420	0.027	0.027	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.822	0.900	20.268	0.093	0.093	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.021	-0.021	22.667	0.007	0.007	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.748	-0.853	25.898	-0.093	-0.093	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.004	0.001	29.482	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.045	-0.017	32.536	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.746	-0.854	26.981	-0.085	-0.085	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.968	0.967	28.694	0.064	0.064	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.005	-0.009	23.855	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.029	0.038	20.349	0.006	0.006	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.009	-0.007	18.428	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.016	0.001	13.170	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	22	TRP	0	-0.010	-0.016	13.559	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.008	0.004	8.073	-0.053	-0.053	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.023	-0.019	8.976	0.004	0.004	0.000	0.000	0.000	0.000
25	A	25	ASN	0	0.005	0.005	4.505	0.096	0.187	-0.001	-0.015	-0.076	0.000
26	A	26	THR	0	-0.042	-0.023	6.061	0.021	0.021	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.049	0.037	4.367	0.024	0.057	-0.001	-0.008	-0.023	0.000
28	A	28	LYS	1	0.938	0.953	5.429	-1.281	-1.281	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.010	0.006	3.672	-0.175	-0.034	0.000	-0.021	-0.120	0.000
30	A	30	ASP	-1	-0.812	-0.893	4.933	0.839	0.872	-0.001	-0.002	-0.029	0.000
31	A	31	ALA	0	0.039	0.025	3.050	-0.402	0.012	0.196	-0.152	-0.458	0.000
32	A	32	MET	0	-0.032	-0.017	4.707	0.125	0.127	-0.001	-0.007	0.007	0.000
33	A	33	VAL	0	0.021	0.013	5.459	-0.305	-0.305	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.001	0.003	7.929	0.200	0.200	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.039	-0.018	10.704	-0.091	-0.091	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.908	0.941	12.913	0.516	0.516	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.006	0.004	15.804	-0.029	-0.029	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.022	0.004	16.043	0.009	0.009	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.817	0.888	20.591	0.148	0.148	0.000	0.000	0.000	0.000
40	A	40	TRP	0	-0.076	-0.059	22.103	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	41	ASN	0	0.004	0.004	24.079	0.013	0.013	0.000	0.000	0.000	0.000
42	A	42	GLN	0	0.044	-0.008	25.714	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.874	-0.918	28.814	-0.123	-0.123	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.013	-0.011	30.540	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.075	-0.042	31.888	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.954	0.975	27.142	0.165	0.165	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.832	-0.886	23.002	-0.220	-0.220	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.065	-0.032	24.471	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.004	-0.029	20.139	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.001	0.003	22.885	0.007	0.007	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.877	-0.934	21.798	-0.247	-0.247	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.014	-0.032	22.677	0.021	0.021	0.000	0.000	0.000	0.000
53	A	53	SER	0	0.030	0.015	24.205	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.799	-0.850	26.479	-0.131	-0.131	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.007	0.000	21.642	0.011	0.011	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.020	0.019	21.853	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.005	0.000	16.543	0.015	0.015	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.055	0.005	18.142	0.006	0.006	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.000	-0.007	13.892	0.012	0.012	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.089	0.026	15.016	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.001	-0.003	11.895	-0.057	-0.057	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.017	0.010	10.421	0.054	0.054	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.949	0.979	9.226	-0.145	-0.145	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.024	0.000	6.596	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.849	0.907	6.971	-0.219	-0.219	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.013	0.013	7.390	0.009	0.009	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.007	-0.001	8.361	-0.150	-0.150	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.848	-0.915	9.930	0.130	0.130	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.886	0.923	9.584	-0.078	-0.078	0.000	0.000	0.000	0.000
70	A	70	HIS	0	0.034	0.014	10.653	-0.026	-0.026	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.021	-0.015	12.418	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.007	0.016	11.470	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.944	0.972	15.323	0.097	0.097	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.008	-0.005	16.658	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.014	-0.022	20.466	0.017	0.017	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.864	0.930	24.024	0.086	0.086	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.046	-0.025	26.861	0.009	0.009	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.002	-0.006	28.874	0.009	0.009	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.045	-0.029	31.451	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.025	0.023	28.485	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.014	-0.006	33.097	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.764	-0.876	35.581	-0.068	-0.068	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.025	-0.013	37.619	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.847	0.923	33.970	0.092	0.092	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.719	-0.820	28.751	-0.124	-0.124	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.008	0.005	28.063	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	87	SER	0	0.048	0.018	25.014	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.026	-0.056	21.427	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.853	0.942	16.031	0.353	0.353	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.015	0.016	13.826	0.010	0.010	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.047	-0.032	12.029	-0.046	-0.046	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.032	0.017	7.108	0.061	0.061	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.806	-0.868	7.989	-0.981	-0.981	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.801	-0.907	2.329	-14.857	-12.573	4.673	-3.204	-3.754	-0.040
95	A	95	LEU	0	-0.056	-0.038	5.345	0.119	0.118	-0.001	-0.001	0.003	0.000
96	A	96	PRO	0	0.023	0.017	6.573	-0.142	-0.142	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.025	-0.010	6.354	0.275	0.275	0.000	0.000	0.000	0.000
98	A	108	SER	0	0.013	0.000	19.347	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	109	LYS	1	0.908	0.948	10.573	-0.201	-0.201	0.000	0.000	0.000	0.000
100	A	110	VAL	0	0.065	0.048	13.029	-0.031	-0.031	0.000	0.000	0.000	0.000
101	A	111	SER	0	-0.034	-0.023	8.333	0.107	0.107	0.000	0.000	0.000	0.000
102	A	112	PHE	0	-0.005	-0.020	5.738	0.031	0.031	0.000	0.000	0.000	0.000
103	A	113	GLN	0	-0.006	0.005	5.589	-0.237	-0.237	0.000	0.000	0.000	0.000
104	A	114	MET	0	-0.031	-0.005	3.517	0.885	1.281	0.014	-0.086	-0.324	0.000
105	A	115	ARG	1	0.887	0.911	5.649	1.019	1.019	0.000	0.000	0.000	0.000
106	A	116	TYR	0	0.002	0.006	3.781	-0.247	-0.003	0.007	-0.106	-0.146	0.000
107	A	117	SER	0	0.018	0.004	9.273	0.122	0.122	0.000	0.000	0.000	0.000
108	A	118	ILE	0	-0.044	-0.016	12.664	0.016	0.016	0.000	0.000	0.000	0.000
109	A	119	PRO	0	-0.049	-0.005	15.289	0.010	0.010	0.000	0.000	0.000	0.000
110	A	120	LEU	0	0.016	0.004	19.057	0.004	0.004	0.000	0.000	0.000	0.000
111	A	121	PHE	0	0.025	0.017	20.943	0.001	0.001	0.000	0.000	0.000	0.000
112	A	122	ALA	0	0.000	0.008	24.723	0.006	0.006	0.000	0.000	0.000	0.000
113	A	123	TYR	0	-0.034	-0.040	27.124	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	124	GLY	0	0.023	0.032	30.835	0.002	0.002	0.000	0.000	0.000	0.000
115	A	125	LYS	1	0.843	0.874	34.149	0.064	0.064	0.000	0.000	0.000	0.000
116	A	126	GLY	0	0.038	0.018	37.128	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	127	ILE	0	-0.041	-0.007	33.674	0.002	0.002	0.000	0.000	0.000	0.000
118	A	128	GLY	0	0.034	0.009	31.954	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	129	SER	0	-0.023	-0.040	27.710	0.000	0.000	0.000	0.000	0.000	0.000
120	A	130	GLY	0	0.006	-0.002	29.713	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	131	LEU	0	0.009	0.005	25.228	0.003	0.003	0.000	0.000	0.000	0.000
122	A	132	THR	0	0.027	0.023	29.222	0.004	0.004	0.000	0.000	0.000	0.000
123	A	133	GLU	-1	-0.776	-0.891	31.583	-0.039	-0.039	0.000	0.000	0.000	0.000
124	A	134	GLU	-1	-0.933	-0.959	34.106	-0.052	-0.052	0.000	0.000	0.000	0.000
125	A	135	SER	0	-0.016	-0.020	31.952	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	136	GLN	0	-0.019	-0.013	32.533	0.002	0.002	0.000	0.000	0.000	0.000
127	A	137	LYS	1	0.885	0.935	36.076	0.038	0.038	0.000	0.000	0.000	0.000
128	A	138	LEU	0	-0.083	-0.026	35.399	0.002	0.002	0.000	0.000	0.000	0.000
129	A	139	ASN	0	0.025	-0.026	33.443	0.001	0.001	0.000	0.000	0.000	0.000
130	A	140	ALA	0	-0.006	0.009	37.894	0.000	0.000	0.000	0.000	0.000	0.000
131	A	141	LYS	1	0.904	0.964	41.057	0.044	0.044	0.000	0.000	0.000	0.000
132	A	142	ASN	0	-0.004	-0.003	38.949	0.000	0.000	0.000	0.000	0.000	0.000
133	A	143	ALA	0	0.051	0.019	40.692	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	144	LEU	0	0.022	0.001	39.327	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	145	ALA	0	-0.032	0.015	36.313	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	146	LYS	1	0.901	0.922	34.672	0.065	0.065	0.000	0.000	0.000	0.000
137	A	147	PRO	0	0.040	0.045	32.411	0.001	0.001	0.000	0.000	0.000	0.000
138	A	148	VAL	0	-0.008	-0.007	34.721	0.006	0.006	0.000	0.000	0.000	0.000
139	A	149	LEU	0	0.023	0.019	33.154	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	150	GLN	0	0.052	0.020	37.344	0.003	0.003	0.000	0.000	0.000	0.000
141	A	151	TRP	0	-0.017	-0.017	37.898	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	152	SER	0	0.019	-0.003	38.672	0.007	0.007	0.000	0.000	0.000	0.000
143	A	153	VAL	0	0.005	0.013	38.583	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	154	ARG	1	0.939	0.977	39.648	0.077	0.077	0.000	0.000	0.000	0.000
145	A	155	ASN	0	0.029	0.025	39.404	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	156	ASN	0	0.022	0.015	39.178	0.005	0.005	0.000	0.000	0.000	0.000
147	A	157	GLN	0	-0.002	-0.001	41.568	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	158	GLN	0	0.003	0.010	41.659	0.001	0.001	0.000	0.000	0.000	0.000
149	A	159	GLY	0	0.033	0.006	37.885	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	160	GLN	0	-0.021	-0.006	34.866	0.000	0.000	0.000	0.000	0.000	0.000
151	A	161	SER	0	-0.034	-0.061	37.977	0.001	0.001	0.000	0.000	0.000	0.000
152	A	162	GLU	-1	-0.817	-0.878	34.988	-0.114	-0.114	0.000	0.000	0.000	0.000
153	A	163	LEU	0	-0.012	-0.009	33.939	0.008	0.008	0.000	0.000	0.000	0.000
154	A	164	TYR	0	-0.052	-0.046	34.192	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	165	LEU	0	0.015	-0.010	31.805	0.006	0.006	0.000	0.000	0.000	0.000
156	A	166	LYS	1	0.852	0.934	34.124	0.072	0.072	0.000	0.000	0.000	0.000
157	A	167	ASN	0	-0.007	-0.015	31.909	0.013	0.013	0.000	0.000	0.000	0.000
158	A	168	ASN	0	-0.040	-0.030	35.404	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	169	GLY	0	0.004	0.017	36.373	0.004	0.004	0.000	0.000	0.000	0.000
160	A	170	GLN	0	-0.001	-0.011	35.074	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	171	LYS	1	0.816	0.915	29.010	0.107	0.107	0.000	0.000	0.000	0.000
162	A	172	PHE	0	-0.053	-0.024	25.645	0.001	0.001	0.000	0.000	0.000	0.000
163	A	173	ALA	0	0.014	0.015	29.615	0.007	0.007	0.000	0.000	0.000	0.000
164	A	174	ARG	1	0.789	0.866	22.197	0.159	0.159	0.000	0.000	0.000	0.000
165	A	175	LEU	0	-0.007	-0.022	26.714	0.009	0.009	0.000	0.000	0.000	0.000
166	A	176	SER	0	0.008	0.005	25.931	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	177	ALA	0	0.005	0.008	27.253	0.001	0.001	0.000	0.000	0.000	0.000
168	A	178	LEU	0	0.027	0.012	30.739	0.001	0.001	0.000	0.000	0.000	0.000
169	A	179	LYS	1	0.875	0.952	34.248	0.065	0.065	0.000	0.000	0.000	0.000
170	A	180	THR	0	0.045	0.017	37.562	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	181	SER	0	0.002	-0.016	40.833	0.002	0.002	0.000	0.000	0.000	0.000
172	A	182	LYN	0	0.049	0.021	40.586	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	183	THR	0	-0.003	0.003	40.343	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	184	GLY	0	0.010	0.028	40.987	0.002	0.002	0.000	0.000	0.000	0.000
175	A	185	ASN	0	0.018	-0.001	37.116	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	186	ASP	-1	-0.880	-0.956	33.157	-0.072	-0.072	0.000	0.000	0.000	0.000
177	A	187	ILE	0	-0.026	-0.018	35.105	0.002	0.002	0.000	0.000	0.000	0.000
178	A	188	SER	0	-0.031	-0.031	33.535	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	189	LEU	0	-0.011	0.011	30.491	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	190	GLY	0	0.059	0.037	29.469	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	191	LYS	1	0.782	0.879	28.049	0.095	0.095	0.000	0.000	0.000	0.000
182	A	192	ALA	0	-0.022	-0.010	28.332	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	193	ALA	0	-0.006	0.017	23.975	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	194	PHE	0	0.003	-0.013	25.183	0.002	0.002	0.000	0.000	0.000	0.000
185	A	195	GLY	0	0.062	0.027	24.465	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	196	TYR	0	-0.012	0.015	20.322	0.013	0.013	0.000	0.000	0.000	0.000
187	A	197	VAL	0	0.009	0.030	25.979	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	198	LEU	0	0.034	0.005	25.191	0.008	0.008	0.000	0.000	0.000	0.000
189	A	199	SER	0	0.034	0.018	29.194	0.007	0.007	0.000	0.000	0.000	0.000
190	A	200	ASN	0	-0.050	-0.013	32.392	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	201	SER	0	0.049	0.038	31.302	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	202	THR	0	-0.075	-0.058	33.252	0.007	0.007	0.000	0.000	0.000	0.000
193	A	203	VAL	0	0.047	0.022	28.162	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	204	LYS	1	0.819	0.903	31.023	0.126	0.126	0.000	0.000	0.000	0.000
195	A	205	PHE	0	0.015	0.008	29.253	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	206	ALA	0	0.024	0.023	30.613	0.011	0.011	0.000	0.000	0.000	0.000
197	A	207	ILE	0	0.020	0.001	31.503	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	208	ASP	-1	-0.812	-0.899	33.436	-0.091	-0.091	0.000	0.000	0.000	0.000
199	A	209	GLN	0	0.071	0.047	35.791	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	210	SER	0	0.031	0.011	38.144	0.001	0.001	0.000	0.000	0.000	0.000
201	A	211	THR	0	0.056	0.020	35.304	0.002	0.002	0.000	0.000	0.000	0.000
202	A	212	ALA	0	0.028	0.007	38.216	0.001	0.001	0.000	0.000	0.000	0.000
203	A	213	HIS	0	0.003	-0.015	40.250	0.001	0.001	0.000	0.000	0.000	0.000
204	A	214	GLU	-1	-0.887	-0.928	40.091	-0.051	-0.051	0.000	0.000	0.000	0.000
205	A	215	LEU	0	0.002	-0.003	37.427	0.002	0.002	0.000	0.000	0.000	0.000
206	A	216	ALA	0	-0.035	-0.016	42.068	0.001	0.001	0.000	0.000	0.000	0.000
207	A	217	LYS	1	0.807	0.916	44.366	0.050	0.050	0.000	0.000	0.000	0.000
208	A	218	THR	0	0.043	0.022	43.393	0.002	0.002	0.000	0.000	0.000	0.000
209	A	219	SER	0	0.013	-0.004	45.538	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	220	LYS	1	0.860	0.924	43.284	0.049	0.049	0.000	0.000	0.000	0.000
211	A	221	ILE	0	-0.008	0.005	37.744	0.002	0.002	0.000	0.000	0.000	0.000
212	A	222	TYR	0	-0.001	-0.012	37.692	0.001	0.001	0.000	0.000	0.000	0.000
213	A	223	GLY	0	0.036	0.041	33.643	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	224	VAL	0	-0.007	0.002	29.808	0.005	0.005	0.000	0.000	0.000	0.000
215	A	225	ASP	-1	-0.727	-0.844	29.561	-0.124	-0.124	0.000	0.000	0.000	0.000
216	A	226	SER	0	0.022	0.002	25.579	0.002	0.002	0.000	0.000	0.000	0.000
217	A	227	SER	0	-0.108	-0.062	26.331	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	228	GLY	0	0.028	0.021	27.648	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	229	ILE	0	-0.034	-0.010	28.014	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	230	LYS	1	0.864	0.925	28.575	0.059	0.059	0.000	0.000	0.000	0.000
221	A	231	GLN	0	0.002	-0.007	27.679	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	232	GLU	-1	-0.898	-0.939	30.543	-0.059	-0.059	0.000	0.000	0.000	0.000
223	A	233	LEU	0	-0.027	0.001	33.366	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	234	ILE	0	0.025	0.018	33.347	0.003	0.003	0.000	0.000	0.000	0.000
225	A	235	GLU	-1	-0.882	-0.939	36.889	-0.055	-0.055	0.000	0.000	0.000	0.000
226	A	236	ILE	0	-0.044	-0.014	34.931	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	237	THR	0	0.021	0.003	39.396	0.004	0.004	0.000	0.000	0.000	0.000
228	A	238	LYS	1	0.849	0.951	41.684	0.054	0.054	0.000	0.000	0.000	0.000
229	A	239	MET	0	-0.012	-0.001	42.547	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:1:ALA)