FMO DATABASE

FMODB ID: MV21Z

Calculation Name: 5D1X-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5D1X

Chain ID: B

ChEMBL ID:

UniProt ID: Q2FZF0

Base Structure: X-ray

Registration Date: 2023-06-26

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	215
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2083148.130081
FMO2-HF: Nuclear repulsion	2002696.767749
FMO2-HF: Total energy	-80451.362333
FMO2-MP2: Total energy	-80685.866067

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(B:1:GLN)

Summations of interaction energy for fragment #1(B: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.
-4.727	-1.697	0.102	-1.102	-2.029	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : -0.007

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	B	3	GLN	0	-0.001	-0.005	3.783	-2.249	-0.483	0.003	-0.651	-1.118	0.003
4	B	4	LEU	0	-0.025	-0.016	6.143	-0.510	-0.510	0.000	0.000	0.000	0.000
5	B	5	VAL	0	0.017	0.012	9.642	0.027	0.027	0.000	0.000	0.000	0.000
6	B	6	GLN	0	-0.026	-0.040	11.976	-0.046	-0.046	0.000	0.000	0.000	0.000
7	B	7	SER	0	-0.002	-0.004	15.723	-0.004	-0.004	0.000	0.000	0.000	0.000
8	B	8	GLY	0	0.012	0.023	18.975	-0.028	-0.028	0.000	0.000	0.000	0.000
9	B	9	SER	0	-0.053	-0.040	20.703	0.001	0.001	0.000	0.000	0.000	0.000
10	B	10	GLU	-1	-0.887	-0.929	24.093	0.186	0.186	0.000	0.000	0.000	0.000
11	B	11	VAL	0	-0.064	-0.042	26.804	0.002	0.002	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.910	0.964	29.296	-0.159	-0.159	0.000	0.000	0.000	0.000
13	B	13	LYS	1	0.965	0.979	33.020	-0.099	-0.099	0.000	0.000	0.000	0.000
14	B	14	PRO	0	0.027	-0.010	36.051	0.002	0.002	0.000	0.000	0.000	0.000
15	B	15	GLY	0	0.038	0.043	37.024	0.002	0.002	0.000	0.000	0.000	0.000
16	B	16	SER	0	-0.064	-0.012	34.266	0.000	0.000	0.000	0.000	0.000	0.000
17	B	17	SER	0	0.035	-0.002	32.001	0.002	0.002	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.076	-0.036	26.621	-0.006	-0.006	0.000	0.000	0.000	0.000
19	B	19	THR	0	0.049	0.024	24.224	0.007	0.007	0.000	0.000	0.000	0.000
20	B	20	LEU	0	0.005	0.027	20.950	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	21	SER	0	0.013	-0.016	18.110	-0.006	-0.006	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.054	-0.024	13.589	0.035	0.035	0.000	0.000	0.000	0.000
23	B	23	LYS	1	0.927	0.979	10.994	-0.141	-0.141	0.000	0.000	0.000	0.000
24	B	24	ALA	0	0.074	0.051	9.076	0.164	0.164	0.000	0.000	0.000	0.000
25	B	25	SER	0	-0.067	-0.037	6.071	-0.353	-0.353	0.000	0.000	0.000	0.000
26	B	26	GLY	0	0.034	0.001	2.954	0.120	0.351	0.063	-0.123	-0.171	0.000
27	B	27	ASP	-1	-0.811	-0.904	3.868	1.476	1.863	0.002	-0.093	-0.295	0.000
28	B	28	THR	0	-0.037	-0.005	6.556	-0.226	-0.226	0.000	0.000	0.000	0.000
29	B	29	PHE	0	0.011	-0.005	10.367	0.149	0.149	0.000	0.000	0.000	0.000
30	B	30	ASN	0	0.018	-0.013	11.728	0.090	0.090	0.000	0.000	0.000	0.000
31	B	31	THR	0	0.021	0.008	12.605	-0.049	-0.049	0.000	0.000	0.000	0.000
32	B	32	HIS	0	0.003	0.015	9.624	0.196	0.196	0.000	0.000	0.000	0.000
33	B	33	THR	0	0.025	0.007	13.948	-0.082	-0.082	0.000	0.000	0.000	0.000
34	B	34	TYR	0	-0.066	-0.043	11.296	0.135	0.135	0.000	0.000	0.000	0.000
35	B	35	SER	0	0.000	-0.009	14.865	-0.097	-0.097	0.000	0.000	0.000	0.000
36	B	36	TRP	0	0.018	0.013	16.131	0.058	0.058	0.000	0.000	0.000	0.000
37	B	37	VAL	0	-0.008	-0.007	17.690	-0.024	-0.024	0.000	0.000	0.000	0.000
38	B	38	ARG	1	0.888	0.948	19.592	-0.217	-0.217	0.000	0.000	0.000	0.000
39	B	39	GLN	0	-0.004	-0.009	21.419	0.017	0.017	0.000	0.000	0.000	0.000
40	B	40	ALA	0	0.056	0.037	23.804	0.002	0.002	0.000	0.000	0.000	0.000
41	B	41	PRO	0	0.016	-0.018	26.444	0.012	0.012	0.000	0.000	0.000	0.000
42	B	42	GLY	0	0.006	0.023	27.261	-0.011	-0.011	0.000	0.000	0.000	0.000
43	B	43	GLN	0	-0.035	-0.014	26.609	-0.015	-0.015	0.000	0.000	0.000	0.000
44	B	44	ARG	1	0.967	0.979	25.011	-0.217	-0.217	0.000	0.000	0.000	0.000
45	B	45	LEU	0	-0.006	-0.004	18.728	-0.003	-0.003	0.000	0.000	0.000	0.000
46	B	46	GLU	-1	-0.859	-0.942	22.680	0.231	0.231	0.000	0.000	0.000	0.000
47	B	47	TRP	0	-0.006	-0.003	18.927	0.002	0.002	0.000	0.000	0.000	0.000
48	B	48	ILE	0	-0.015	0.001	21.782	-0.026	-0.026	0.000	0.000	0.000	0.000
49	B	49	GLY	0	0.088	0.025	21.834	-0.032	-0.032	0.000	0.000	0.000	0.000
50	B	50	GLY	0	-0.036	-0.007	19.642	0.044	0.044	0.000	0.000	0.000	0.000
51	B	51	ILE	0	-0.016	-0.008	18.697	-0.040	-0.040	0.000	0.000	0.000	0.000
52	B	52	MET	0	0.045	0.042	17.852	0.065	0.065	0.000	0.000	0.000	0.000
53	B	52	PRO	0	-0.040	-0.028	16.416	-0.051	-0.051	0.000	0.000	0.000	0.000
54	B	53	ILE	0	-0.058	-0.046	18.640	-0.039	-0.039	0.000	0.000	0.000	0.000
55	B	54	PHE	0	0.029	0.015	20.434	-0.020	-0.020	0.000	0.000	0.000	0.000
56	B	55	ALA	0	-0.033	0.003	22.591	-0.014	-0.014	0.000	0.000	0.000	0.000
57	B	56	ALA	0	0.027	0.030	23.477	-0.012	-0.012	0.000	0.000	0.000	0.000
58	B	57	SER	0	-0.029	-0.043	23.116	0.027	0.027	0.000	0.000	0.000	0.000
59	B	58	LYS	1	0.909	0.943	24.164	-0.222	-0.222	0.000	0.000	0.000	0.000
60	B	59	SER	0	0.051	0.016	24.452	0.028	0.028	0.000	0.000	0.000	0.000
61	B	60	ALA	0	0.002	0.013	26.295	-0.010	-0.010	0.000	0.000	0.000	0.000
62	B	61	PRO	0	0.011	-0.005	27.674	-0.009	-0.009	0.000	0.000	0.000	0.000
63	B	62	HIS	0	-0.018	-0.007	28.264	-0.014	-0.014	0.000	0.000	0.000	0.000
64	B	63	LEU	0	-0.028	-0.015	27.316	-0.006	-0.006	0.000	0.000	0.000	0.000
65	B	64	GLN	0	-0.049	-0.029	30.401	0.008	0.008	0.000	0.000	0.000	0.000
66	B	65	ASP	-1	-0.898	-0.936	31.634	0.134	0.134	0.000	0.000	0.000	0.000
67	B	66	ARG	1	0.821	0.899	31.441	-0.177	-0.177	0.000	0.000	0.000	0.000
68	B	67	LEU	0	-0.008	-0.006	25.077	0.008	0.008	0.000	0.000	0.000	0.000
69	B	68	THR	0	0.056	0.040	27.289	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	69	ILE	0	-0.008	0.006	21.104	0.011	0.011	0.000	0.000	0.000	0.000
71	B	70	THR	0	0.025	0.026	23.201	-0.007	-0.007	0.000	0.000	0.000	0.000
72	B	71	ALA	0	0.019	0.001	18.246	0.033	0.033	0.000	0.000	0.000	0.000
73	B	72	ASN	0	-0.009	0.006	18.727	-0.043	-0.043	0.000	0.000	0.000	0.000
74	B	73	LYS	1	0.971	0.974	17.033	-0.105	-0.105	0.000	0.000	0.000	0.000
75	B	74	ALA	0	0.019	0.019	16.173	-0.012	-0.012	0.000	0.000	0.000	0.000
76	B	75	THR	0	0.009	0.014	16.741	-0.042	-0.042	0.000	0.000	0.000	0.000
77	B	76	ARG	1	0.885	0.930	9.588	0.095	0.095	0.000	0.000	0.000	0.000
78	B	77	THR	0	-0.026	-0.003	13.217	0.075	0.075	0.000	0.000	0.000	0.000
79	B	78	ALA	0	-0.002	0.002	15.799	-0.035	-0.035	0.000	0.000	0.000	0.000
80	B	79	TYR	0	0.022	-0.025	17.433	0.012	0.012	0.000	0.000	0.000	0.000
81	B	80	MET	0	-0.012	0.015	20.844	0.017	0.017	0.000	0.000	0.000	0.000
82	B	81	GLU	-1	-0.932	-0.964	23.217	0.144	0.144	0.000	0.000	0.000	0.000
83	B	82	LEU	0	-0.028	-0.007	26.872	0.001	0.001	0.000	0.000	0.000	0.000
84	B	82	THR	0	0.021	0.002	28.831	-0.010	-0.010	0.000	0.000	0.000	0.000
85	B	82	SER	0	0.015	-0.002	32.591	0.001	0.001	0.000	0.000	0.000	0.000
86	B	82	LEU	0	-0.040	-0.013	29.631	0.003	0.003	0.000	0.000	0.000	0.000
87	B	83	THR	0	0.048	0.020	33.537	-0.011	-0.011	0.000	0.000	0.000	0.000
88	B	84	SER	0	0.049	0.003	33.291	0.006	0.006	0.000	0.000	0.000	0.000
89	B	85	ASP	-1	-0.910	-0.930	32.695	0.165	0.165	0.000	0.000	0.000	0.000
90	B	86	ASP	-1	-0.785	-0.847	29.732	0.196	0.196	0.000	0.000	0.000	0.000
91	B	87	SER	0	-0.113	-0.054	28.279	0.014	0.014	0.000	0.000	0.000	0.000
92	B	88	GLY	0	0.041	0.014	26.190	-0.003	-0.003	0.000	0.000	0.000	0.000
93	B	89	VAL	0	-0.044	-0.006	19.742	-0.002	-0.002	0.000	0.000	0.000	0.000
94	B	90	TYR	0	0.013	-0.013	20.687	0.003	0.003	0.000	0.000	0.000	0.000
95	B	91	TYR	0	-0.036	-0.015	15.360	0.028	0.028	0.000	0.000	0.000	0.000
96	B	93	ALA	0	0.042	0.017	11.624	0.089	0.089	0.000	0.000	0.000	0.000
97	B	94	ARG	1	0.860	0.932	6.164	-2.108	-2.108	0.000	0.000	0.000	0.000
98	B	95	ASP	-1	-0.853	-0.950	10.321	0.828	0.828	0.000	0.000	0.000	0.000
99	B	96	GLY	0	-0.076	-0.031	8.692	0.064	0.064	0.000	0.000	0.000	0.000
100	B	97	ARG	1	0.941	0.964	8.867	-1.266	-1.266	0.000	0.000	0.000	0.000
101	B	98	GLY	0	0.016	0.008	10.943	-0.159	-0.159	0.000	0.000	0.000	0.000
102	B	99	ALA	0	0.029	0.022	13.777	-0.018	-0.018	0.000	0.000	0.000	0.000
103	B	100	LEU	0	-0.036	-0.022	12.466	0.007	0.007	0.000	0.000	0.000	0.000
104	B	101	GLN	0	0.025	0.043	6.221	-0.002	-0.002	0.000	0.000	0.000	0.000
105	B	102	TYR	0	-0.026	-0.024	3.288	-0.469	0.177	0.034	-0.235	-0.445	0.000
106	B	103	TRP	0	0.044	0.001	7.721	-0.214	-0.214	0.000	0.000	0.000	0.000
107	B	104	GLY	0	0.011	0.019	9.216	0.162	0.162	0.000	0.000	0.000	0.000
108	B	105	GLN	0	0.021	0.010	11.715	0.042	0.042	0.000	0.000	0.000	0.000
109	B	106	GLY	0	0.026	0.023	13.981	-0.060	-0.060	0.000	0.000	0.000	0.000
110	B	107	THR	0	-0.079	-0.053	17.006	-0.009	-0.009	0.000	0.000	0.000	0.000
111	B	108	LEU	0	0.029	0.026	20.185	-0.008	-0.008	0.000	0.000	0.000	0.000
112	B	109	VAL	0	0.047	0.023	23.569	-0.015	-0.015	0.000	0.000	0.000	0.000
113	B	110	THR	0	-0.022	-0.019	26.382	-0.002	-0.002	0.000	0.000	0.000	0.000
114	B	111	VAL	0	0.016	0.010	30.018	-0.007	-0.007	0.000	0.000	0.000	0.000
115	B	112	SER	0	0.045	0.022	33.126	-0.004	-0.004	0.000	0.000	0.000	0.000
116	B	113	SER	0	0.038	0.002	36.274	-0.002	-0.002	0.000	0.000	0.000	0.000
117	B	114	ALA	0	-0.048	-0.002	39.069	-0.006	-0.006	0.000	0.000	0.000	0.000
118	B	119	SER	0	-0.017	-0.021	38.288	0.006	0.006	0.000	0.000	0.000	0.000
119	B	120	THR	0	-0.023	-0.016	35.403	0.004	0.004	0.000	0.000	0.000	0.000
120	B	121	LYS	1	0.928	0.982	37.559	-0.083	-0.083	0.000	0.000	0.000	0.000
121	B	122	GLY	0	0.025	0.013	37.941	0.006	0.006	0.000	0.000	0.000	0.000
122	B	123	PRO	0	0.006	0.010	36.863	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	124	SER	0	-0.039	-0.017	39.685	-0.007	-0.007	0.000	0.000	0.000	0.000
124	B	125	VAL	0	-0.010	-0.013	39.887	0.004	0.004	0.000	0.000	0.000	0.000
125	B	126	PHE	0	0.023	0.007	42.736	-0.005	-0.005	0.000	0.000	0.000	0.000
126	B	127	PRO	0	0.032	0.002	44.185	0.005	0.005	0.000	0.000	0.000	0.000
127	B	128	LEU	0	-0.059	-0.027	42.372	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	129	ALA	0	0.053	0.021	45.884	0.001	0.001	0.000	0.000	0.000	0.000
129	B	130	PRO	0	0.009	0.012	47.273	0.000	0.000	0.000	0.000	0.000	0.000
130	B	136	SER	0	0.002	-0.005	49.620	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	137	SER	0	0.068	0.043	52.104	0.001	0.001	0.000	0.000	0.000	0.000
132	B	137	LYS	1	0.835	0.927	54.251	-0.032	-0.032	0.000	0.000	0.000	0.000
133	B	137	SER	0	0.024	-0.001	53.608	0.000	0.000	0.000	0.000	0.000	0.000
134	B	137	THR	0	-0.009	-0.019	49.157	0.001	0.001	0.000	0.000	0.000	0.000
135	B	137	SER	0	-0.037	-0.020	47.461	0.002	0.002	0.000	0.000	0.000	0.000
136	B	137	GLY	0	0.060	0.040	46.160	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	138	GLY	0	-0.023	0.006	44.083	0.001	0.001	0.000	0.000	0.000	0.000
138	B	139	THR	0	-0.057	-0.073	44.954	-0.002	-0.002	0.000	0.000	0.000	0.000
139	B	140	ALA	0	0.058	0.028	45.577	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	141	ALA	0	-0.044	0.009	43.517	0.003	0.003	0.000	0.000	0.000	0.000
141	B	142	LEU	0	0.021	0.047	42.154	-0.003	-0.003	0.000	0.000	0.000	0.000
142	B	143	GLY	0	0.053	0.007	40.940	0.005	0.005	0.000	0.000	0.000	0.000
143	B	144	CYS	0	-0.080	0.015	37.933	-0.004	-0.004	0.000	0.000	0.000	0.000
144	B	145	LEU	0	-0.006	0.001	39.598	0.007	0.007	0.000	0.000	0.000	0.000
145	B	146	VAL	0	-0.009	-0.004	36.363	-0.005	-0.005	0.000	0.000	0.000	0.000
146	B	147	LYS	1	0.966	0.986	38.937	-0.074	-0.074	0.000	0.000	0.000	0.000
147	B	148	ASP	-1	-0.868	-0.956	41.099	0.081	0.081	0.000	0.000	0.000	0.000
148	B	149	TYR	0	-0.035	-0.003	32.967	-0.009	-0.009	0.000	0.000	0.000	0.000
149	B	150	PHE	0	0.102	0.048	34.769	0.008	0.008	0.000	0.000	0.000	0.000
150	B	151	PRO	0	-0.090	-0.053	31.145	-0.007	-0.007	0.000	0.000	0.000	0.000
151	B	152	GLU	-1	-0.775	-0.916	29.109	0.167	0.167	0.000	0.000	0.000	0.000
152	B	153	PRO	0	-0.053	-0.009	26.677	0.000	0.000	0.000	0.000	0.000	0.000
153	B	154	VAL	0	0.040	0.027	28.653	-0.011	-0.011	0.000	0.000	0.000	0.000
154	B	155	THR	0	-0.040	-0.016	26.750	0.010	0.010	0.000	0.000	0.000	0.000
155	B	156	VAL	0	0.001	-0.011	29.973	-0.012	-0.012	0.000	0.000	0.000	0.000
156	B	157	SER	0	-0.027	-0.007	31.331	0.005	0.005	0.000	0.000	0.000	0.000
157	B	158	TRP	0	0.062	0.016	33.106	-0.008	-0.008	0.000	0.000	0.000	0.000
158	B	159	ASN	0	0.046	0.011	35.691	0.000	0.000	0.000	0.000	0.000	0.000
159	B	160	SER	0	-0.018	-0.008	34.158	-0.006	-0.006	0.000	0.000	0.000	0.000
160	B	161	GLY	0	-0.030	-0.011	31.667	0.002	0.002	0.000	0.000	0.000	0.000
161	B	162	ALA	0	-0.033	-0.007	32.109	0.002	0.002	0.000	0.000	0.000	0.000
162	B	163	LEU	0	-0.023	-0.004	34.722	-0.003	-0.003	0.000	0.000	0.000	0.000
163	B	164	THR	0	0.041	0.009	29.676	0.004	0.004	0.000	0.000	0.000	0.000
164	B	165	SER	0	-0.051	-0.024	32.599	0.010	0.010	0.000	0.000	0.000	0.000
165	B	166	GLY	0	0.056	0.025	34.418	-0.005	-0.005	0.000	0.000	0.000	0.000
166	B	167	VAL	0	-0.042	-0.015	32.929	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	168	HIS	0	0.018	0.011	33.165	0.014	0.014	0.000	0.000	0.000	0.000
168	B	169	THR	0	-0.013	-0.021	31.214	-0.012	-0.012	0.000	0.000	0.000	0.000
169	B	170	PHE	0	-0.026	0.001	31.849	0.012	0.012	0.000	0.000	0.000	0.000
170	B	171	PRO	0	0.015	0.000	30.151	0.000	0.000	0.000	0.000	0.000	0.000
171	B	172	ALA	0	-0.006	0.010	31.922	-0.011	-0.011	0.000	0.000	0.000	0.000
172	B	173	VAL	0	-0.009	0.001	33.797	0.007	0.007	0.000	0.000	0.000	0.000
173	B	174	LEU	0	-0.025	-0.014	35.668	-0.006	-0.006	0.000	0.000	0.000	0.000
174	B	175	GLN	0	-0.029	-0.019	37.438	-0.006	-0.006	0.000	0.000	0.000	0.000
175	B	176	SER	0	0.052	0.002	41.027	0.003	0.003	0.000	0.000	0.000	0.000
176	B	177	SER	0	-0.018	-0.008	43.527	0.002	0.002	0.000	0.000	0.000	0.000
177	B	178	GLY	0	0.020	0.025	39.645	-0.002	-0.002	0.000	0.000	0.000	0.000
178	B	179	LEU	0	-0.091	-0.036	38.766	0.004	0.004	0.000	0.000	0.000	0.000
179	B	180	TYR	0	0.020	0.005	32.572	0.001	0.001	0.000	0.000	0.000	0.000
180	B	181	SER	0	-0.051	-0.020	37.669	-0.008	-0.008	0.000	0.000	0.000	0.000
181	B	182	LEU	0	0.053	0.032	32.475	0.005	0.005	0.000	0.000	0.000	0.000
182	B	183	SER	0	0.013	-0.002	36.780	-0.009	-0.009	0.000	0.000	0.000	0.000
183	B	184	SER	0	0.008	0.029	34.647	0.004	0.004	0.000	0.000	0.000	0.000
184	B	185	VAL	0	0.038	-0.003	36.815	-0.008	-0.008	0.000	0.000	0.000	0.000
185	B	186	VAL	0	-0.001	0.007	37.405	0.005	0.005	0.000	0.000	0.000	0.000
186	B	187	THR	0	-0.034	-0.019	39.233	-0.005	-0.005	0.000	0.000	0.000	0.000
187	B	188	VAL	0	0.062	0.008	40.941	0.000	0.000	0.000	0.000	0.000	0.000
188	B	189	PRO	0	0.045	0.047	42.931	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	190	SER	0	0.017	-0.003	45.959	-0.002	-0.002	0.000	0.000	0.000	0.000
190	B	191	SER	0	-0.031	-0.031	49.162	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	192	SER	0	-0.015	-0.034	48.741	-0.002	-0.002	0.000	0.000	0.000	0.000
192	B	193	LEU	0	-0.057	-0.016	45.208	-0.003	-0.003	0.000	0.000	0.000	0.000
193	B	194	GLY	0	0.025	0.029	48.968	0.002	0.002	0.000	0.000	0.000	0.000
194	B	195	THR	0	-0.032	-0.011	49.414	0.000	0.000	0.000	0.000	0.000	0.000
195	B	196	GLN	0	0.005	0.005	42.675	0.002	0.002	0.000	0.000	0.000	0.000
196	B	197	THR	0	0.028	0.028	45.594	0.001	0.001	0.000	0.000	0.000	0.000
197	B	198	TYR	0	0.030	0.002	41.316	0.001	0.001	0.000	0.000	0.000	0.000
198	B	199	ILE	0	0.013	0.004	39.623	0.001	0.001	0.000	0.000	0.000	0.000
199	B	201	ASN	0	-0.030	-0.035	34.779	-0.004	-0.004	0.000	0.000	0.000	0.000
200	B	202	VAL	0	0.045	0.016	34.503	0.008	0.008	0.000	0.000	0.000	0.000
201	B	203	ASN	0	-0.029	-0.022	29.922	-0.013	-0.013	0.000	0.000	0.000	0.000
202	B	204	HIS	0	0.056	0.016	32.149	0.013	0.013	0.000	0.000	0.000	0.000
203	B	205	LYS	1	0.906	0.953	29.304	-0.147	-0.147	0.000	0.000	0.000	0.000
204	B	206	PRO	0	-0.004	-0.006	32.019	-0.005	-0.005	0.000	0.000	0.000	0.000
205	B	207	SER	0	0.002	0.010	35.453	-0.006	-0.006	0.000	0.000	0.000	0.000
206	B	208	ASN	0	0.012	0.011	34.310	0.005	0.005	0.000	0.000	0.000	0.000
207	B	209	THR	0	-0.021	-0.017	37.552	-0.003	-0.003	0.000	0.000	0.000	0.000
208	B	210	LYS	1	0.934	0.968	36.778	-0.045	-0.045	0.000	0.000	0.000	0.000
209	B	211	VAL	0	0.034	0.025	40.502	-0.005	-0.005	0.000	0.000	0.000	0.000
210	B	212	ASP	-1	-0.806	-0.888	42.745	0.043	0.043	0.000	0.000	0.000	0.000
211	B	213	LYN	0	-0.041	-0.025	42.201	0.000	0.000	0.000	0.000	0.000	0.000
212	B	214	LYS	1	0.877	0.928	46.133	-0.039	-0.039	0.000	0.000	0.000	0.000
213	B	215	VAL	0	-0.001	-0.003	49.653	0.002	0.002	0.000	0.000	0.000	0.000
214	B	216	GLU	-1	-0.916	-0.966	51.974	0.042	0.042	0.000	0.000	0.000	0.000
215	B	217	PRO	0	-0.046	-0.008	55.130	0.000	0.000	0.000	0.000	0.000	0.000

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