FMO DATABASE

FMODB ID: 2J53R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2088603.356573
FMO2-HF: Nuclear repulsion	2008149.890721
FMO2-HF: Total energy	-80453.465852
FMO2-MP2: Total energy	-80687.973289

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.
0.849	3.594	0.051	-1.104	-1.691	0.001

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 : 0.044 / q_NPA : 0.012

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	-0.039	-0.025	3.730	-0.631	0.997	-0.001	-0.705	-0.921	0.002
4	B	4	LEU	0	0.006	-0.007	6.439	0.046	0.046	0.000	0.000	0.000	0.000
5	B	5	VAL	0	0.004	0.005	9.607	0.139	0.139	0.000	0.000	0.000	0.000
6	B	6	GLN	0	-0.011	-0.029	12.636	0.042	0.042	0.000	0.000	0.000	0.000
7	B	7	SER	0	-0.008	0.001	15.902	-0.019	-0.019	0.000	0.000	0.000	0.000
8	B	8	GLY	0	0.028	0.026	19.492	-0.012	-0.012	0.000	0.000	0.000	0.000
9	B	9	SER	0	-0.072	-0.046	20.748	0.011	0.011	0.000	0.000	0.000	0.000
10	B	10	GLU	-1	-0.754	-0.868	23.902	-0.184	-0.184	0.000	0.000	0.000	0.000
11	B	11	VAL	0	-0.085	-0.043	26.528	0.021	0.021	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.806	0.909	28.937	0.146	0.146	0.000	0.000	0.000	0.000
13	B	13	LYS	1	0.850	0.908	32.835	0.081	0.081	0.000	0.000	0.000	0.000
14	B	14	PRO	0	0.044	0.001	35.564	-0.005	-0.005	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.008	0.024	36.482	0.000	0.000	0.000	0.000	0.000	0.000
16	B	16	SER	0	-0.031	-0.023	34.411	-0.008	-0.008	0.000	0.000	0.000	0.000
17	B	17	SER	0	0.045	0.012	31.273	0.011	0.011	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.054	-0.019	25.937	-0.008	-0.008	0.000	0.000	0.000	0.000
19	B	19	THR	0	0.021	0.010	24.810	0.011	0.011	0.000	0.000	0.000	0.000
20	B	20	LEU	0	0.016	0.028	20.468	-0.029	-0.029	0.000	0.000	0.000	0.000
21	B	21	SER	0	0.012	-0.002	19.129	-0.020	-0.020	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.041	-0.018	13.409	-0.005	-0.005	0.000	0.000	0.000	0.000
23	B	23	LYS	1	0.878	0.955	11.830	0.986	0.986	0.000	0.000	0.000	0.000
24	B	24	ALA	0	0.043	0.021	10.029	-0.058	-0.058	0.000	0.000	0.000	0.000
25	B	25	SER	0	-0.011	-0.014	6.726	0.259	0.259	0.000	0.000	0.000	0.000
26	B	26	GLY	0	0.036	0.016	3.413	-0.615	-0.504	0.013	-0.080	-0.045	0.000
27	B	27	ASP	-1	-0.784	-0.862	3.701	0.740	1.282	0.008	-0.185	-0.365	-0.001
28	B	28	THR	0	-0.005	-0.008	6.510	-0.239	-0.239	0.000	0.000	0.000	0.000
29	B	29	PHE	0	-0.015	0.000	10.325	0.243	0.243	0.000	0.000	0.000	0.000
30	B	30	ASN	0	0.042	0.007	11.817	0.082	0.082	0.000	0.000	0.000	0.000
31	B	31	THR	0	-0.006	-0.006	12.786	0.032	0.032	0.000	0.000	0.000	0.000
32	B	32	HIS	0	-0.015	-0.002	9.902	0.290	0.290	0.000	0.000	0.000	0.000
33	B	33	THR	0	0.027	-0.033	14.048	-0.095	-0.095	0.000	0.000	0.000	0.000
34	B	34	TYR	0	-0.107	-0.067	11.169	0.037	0.037	0.000	0.000	0.000	0.000
35	B	35	SER	0	0.011	0.005	14.929	-0.017	-0.017	0.000	0.000	0.000	0.000
36	B	36	TRP	0	-0.024	-0.012	15.991	-0.024	-0.024	0.000	0.000	0.000	0.000
37	B	37	VAL	0	0.006	-0.001	17.562	0.025	0.025	0.000	0.000	0.000	0.000
38	B	38	ARG	1	0.795	0.866	19.559	-0.020	-0.020	0.000	0.000	0.000	0.000
39	B	39	GLN	0	0.005	0.002	21.132	0.022	0.022	0.000	0.000	0.000	0.000
40	B	40	ALA	0	0.053	0.046	23.560	-0.015	-0.015	0.000	0.000	0.000	0.000
41	B	41	PRO	0	0.021	-0.021	26.521	0.013	0.013	0.000	0.000	0.000	0.000
42	B	42	GLY	0	0.014	0.025	27.138	0.002	0.002	0.000	0.000	0.000	0.000
43	B	43	GLN	0	-0.044	-0.015	26.777	0.005	0.005	0.000	0.000	0.000	0.000
44	B	44	ARG	1	0.985	0.990	24.852	-0.096	-0.096	0.000	0.000	0.000	0.000
45	B	45	LEU	0	0.021	0.009	18.215	-0.012	-0.012	0.000	0.000	0.000	0.000
46	B	46	GLU	-1	-0.798	-0.864	22.674	0.033	0.033	0.000	0.000	0.000	0.000
47	B	47	TRP	0	-0.006	-0.008	19.182	-0.018	-0.018	0.000	0.000	0.000	0.000
48	B	48	ILE	0	-0.010	-0.001	21.800	-0.008	-0.008	0.000	0.000	0.000	0.000
49	B	49	GLY	0	0.076	0.021	21.701	-0.010	-0.010	0.000	0.000	0.000	0.000
50	B	50	GLY	0	-0.014	-0.003	19.615	0.014	0.014	0.000	0.000	0.000	0.000
51	B	51	ILE	0	-0.033	-0.012	18.518	-0.015	-0.015	0.000	0.000	0.000	0.000
52	B	52	MET	0	0.040	0.041	17.091	0.007	0.007	0.000	0.000	0.000	0.000
53	B	52	PRO	0	-0.012	-0.006	16.653	-0.018	-0.018	0.000	0.000	0.000	0.000
54	B	53	ILE	0	-0.057	-0.036	18.349	-0.027	-0.027	0.000	0.000	0.000	0.000
55	B	54	PHE	0	0.011	0.003	20.140	0.000	0.000	0.000	0.000	0.000	0.000
56	B	55	ALA	0	-0.043	-0.010	22.720	0.006	0.006	0.000	0.000	0.000	0.000
57	B	56	ALA	0	0.036	0.039	23.526	0.007	0.007	0.000	0.000	0.000	0.000
58	B	57	SER	0	0.002	-0.022	22.963	0.002	0.002	0.000	0.000	0.000	0.000
59	B	58	LYS	1	0.877	0.939	23.908	0.008	0.008	0.000	0.000	0.000	0.000
60	B	59	SER	0	0.065	0.021	24.249	-0.006	-0.006	0.000	0.000	0.000	0.000
61	B	60	ALA	0	0.003	0.004	25.958	0.009	0.009	0.000	0.000	0.000	0.000
62	B	61	PRO	0	0.009	-0.008	27.470	-0.009	-0.009	0.000	0.000	0.000	0.000
63	B	62	HIS	0	-0.014	-0.010	28.073	-0.005	-0.005	0.000	0.000	0.000	0.000
64	B	63	LEU	0	-0.011	-0.012	27.422	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	64	GLN	0	-0.068	-0.043	30.492	-0.010	-0.010	0.000	0.000	0.000	0.000
66	B	65	ASP	-1	-0.914	-0.940	31.596	-0.030	-0.030	0.000	0.000	0.000	0.000
67	B	66	ARG	1	0.807	0.879	31.815	0.030	0.030	0.000	0.000	0.000	0.000
68	B	67	LEU	0	-0.007	0.000	25.144	-0.008	-0.008	0.000	0.000	0.000	0.000
69	B	68	THR	0	0.029	0.025	27.346	0.013	0.013	0.000	0.000	0.000	0.000
70	B	69	ILE	0	-0.006	0.000	21.283	-0.013	-0.013	0.000	0.000	0.000	0.000
71	B	70	THR	0	0.006	0.010	22.503	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	71	ALA	0	0.026	-0.001	18.470	-0.018	-0.018	0.000	0.000	0.000	0.000
73	B	72	ASN	0	-0.013	0.007	19.017	-0.017	-0.017	0.000	0.000	0.000	0.000
74	B	73	LYS	1	0.951	0.956	17.151	0.213	0.213	0.000	0.000	0.000	0.000
75	B	74	ALA	0	0.047	0.037	16.324	-0.089	-0.089	0.000	0.000	0.000	0.000
76	B	75	THR	0	0.003	0.003	16.619	-0.128	-0.128	0.000	0.000	0.000	0.000
77	B	76	ARG	1	0.910	0.955	9.666	1.647	1.647	0.000	0.000	0.000	0.000
78	B	77	THR	0	-0.021	-0.007	13.525	-0.129	-0.129	0.000	0.000	0.000	0.000
79	B	78	ALA	0	0.022	0.012	15.856	0.071	0.071	0.000	0.000	0.000	0.000
80	B	79	TYR	0	0.012	-0.028	17.524	-0.059	-0.059	0.000	0.000	0.000	0.000
81	B	80	MET	0	-0.021	0.003	20.496	0.038	0.038	0.000	0.000	0.000	0.000
82	B	81	GLU	-1	-0.900	-0.943	22.874	-0.152	-0.152	0.000	0.000	0.000	0.000
83	B	82	LEU	0	-0.024	-0.001	26.533	0.015	0.015	0.000	0.000	0.000	0.000
84	B	82	THR	0	0.020	0.000	28.505	-0.007	-0.007	0.000	0.000	0.000	0.000
85	B	82	SER	0	0.011	0.000	32.273	0.010	0.010	0.000	0.000	0.000	0.000
86	B	82	LEU	0	-0.051	-0.012	29.501	0.007	0.007	0.000	0.000	0.000	0.000
87	B	83	THR	0	0.044	0.019	33.356	0.002	0.002	0.000	0.000	0.000	0.000
88	B	84	SER	0	0.016	-0.022	33.042	-0.005	-0.005	0.000	0.000	0.000	0.000
89	B	85	ASP	-1	-0.882	-0.918	32.472	-0.005	-0.005	0.000	0.000	0.000	0.000
90	B	86	ASP	-1	-0.777	-0.830	29.365	-0.027	-0.027	0.000	0.000	0.000	0.000
91	B	87	SER	0	-0.071	-0.029	28.064	-0.008	-0.008	0.000	0.000	0.000	0.000
92	B	88	GLY	0	0.032	0.006	26.015	0.015	0.015	0.000	0.000	0.000	0.000
93	B	89	VAL	0	-0.050	-0.013	19.534	-0.025	-0.025	0.000	0.000	0.000	0.000
94	B	90	TYR	0	0.007	-0.026	20.435	0.021	0.021	0.000	0.000	0.000	0.000
95	B	91	TYR	0	-0.026	-0.022	15.267	-0.038	-0.038	0.000	0.000	0.000	0.000
96	B	93	ALA	0	0.040	0.015	11.491	0.016	0.016	0.000	0.000	0.000	0.000
97	B	94	ARG	1	0.800	0.886	6.105	-1.306	-1.306	0.000	0.000	0.000	0.000
98	B	95	ASP	-1	-0.757	-0.842	10.233	0.511	0.511	0.000	0.000	0.000	0.000
99	B	96	GLY	0	-0.062	-0.028	8.921	0.145	0.145	0.000	0.000	0.000	0.000
100	B	97	ARG	1	0.928	0.956	9.452	-1.395	-1.395	0.000	0.000	0.000	0.000
101	B	98	GLY	0	0.000	-0.009	11.224	-0.109	-0.109	0.000	0.000	0.000	0.000
102	B	99	ALA	0	0.004	0.009	13.884	-0.080	-0.080	0.000	0.000	0.000	0.000
103	B	100	LEU	0	-0.027	-0.024	12.520	0.043	0.043	0.000	0.000	0.000	0.000
104	B	101	GLN	0	0.029	0.045	6.011	-0.046	-0.046	0.000	0.000	0.000	0.000
105	B	102	TYR	0	-0.006	-0.012	3.229	0.788	1.252	0.031	-0.134	-0.360	0.000
106	B	103	TRP	0	0.043	-0.004	7.719	-0.220	-0.220	0.000	0.000	0.000	0.000
107	B	104	GLY	0	0.023	0.016	8.685	-0.111	-0.111	0.000	0.000	0.000	0.000
108	B	105	GLN	0	-0.020	-0.005	11.184	0.062	0.062	0.000	0.000	0.000	0.000
109	B	106	GLY	0	0.036	0.030	13.378	0.054	0.054	0.000	0.000	0.000	0.000
110	B	107	THR	0	-0.066	-0.053	16.480	-0.073	-0.073	0.000	0.000	0.000	0.000
111	B	108	LEU	0	-0.005	0.018	19.810	0.022	0.022	0.000	0.000	0.000	0.000
112	B	109	VAL	0	0.024	0.011	23.279	-0.025	-0.025	0.000	0.000	0.000	0.000
113	B	110	THR	0	-0.020	-0.013	25.981	0.021	0.021	0.000	0.000	0.000	0.000
114	B	111	VAL	0	0.031	0.014	29.637	-0.010	-0.010	0.000	0.000	0.000	0.000
115	B	112	SER	0	0.023	0.011	32.792	0.010	0.010	0.000	0.000	0.000	0.000
116	B	113	SER	0	0.075	0.025	36.178	-0.007	-0.007	0.000	0.000	0.000	0.000
117	B	114	ALA	0	-0.008	0.026	38.231	-0.003	-0.003	0.000	0.000	0.000	0.000
118	B	119	SER	0	0.019	-0.003	38.190	-0.007	-0.007	0.000	0.000	0.000	0.000
119	B	120	THR	0	-0.036	-0.016	35.932	0.005	0.005	0.000	0.000	0.000	0.000
120	B	121	LYS	1	0.844	0.929	37.890	0.045	0.045	0.000	0.000	0.000	0.000
121	B	122	GLY	0	0.056	0.028	38.303	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	123	PRO	0	-0.014	-0.001	37.259	0.004	0.004	0.000	0.000	0.000	0.000
123	B	124	SER	0	-0.030	-0.013	40.099	-0.002	-0.002	0.000	0.000	0.000	0.000
124	B	125	VAL	0	-0.012	-0.006	40.443	0.003	0.003	0.000	0.000	0.000	0.000
125	B	126	PHE	0	-0.001	-0.007	43.214	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	127	PRO	0	0.042	0.020	44.614	0.002	0.002	0.000	0.000	0.000	0.000
127	B	128	LEU	0	-0.063	-0.027	42.687	0.001	0.001	0.000	0.000	0.000	0.000
128	B	129	ALA	0	0.056	0.025	46.256	0.002	0.002	0.000	0.000	0.000	0.000
129	B	130	PRO	0	0.009	0.023	47.682	0.002	0.002	0.000	0.000	0.000	0.000
130	B	136	SER	0	-0.014	-0.022	49.383	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	137	SER	0	-0.043	-0.008	51.765	0.002	0.002	0.000	0.000	0.000	0.000
132	B	137	LYS	1	0.926	0.960	54.242	-0.017	-0.017	0.000	0.000	0.000	0.000
133	B	137	SER	0	0.028	0.017	52.931	0.002	0.002	0.000	0.000	0.000	0.000
134	B	137	THR	0	-0.013	-0.021	48.959	-0.002	-0.002	0.000	0.000	0.000	0.000
135	B	137	SER	0	-0.011	-0.022	47.185	0.001	0.001	0.000	0.000	0.000	0.000
136	B	137	GLY	0	0.024	0.037	46.494	0.000	0.000	0.000	0.000	0.000	0.000
137	B	138	GLY	0	-0.003	0.014	43.987	0.004	0.004	0.000	0.000	0.000	0.000
138	B	139	THR	0	-0.014	-0.029	44.993	-0.002	-0.002	0.000	0.000	0.000	0.000
139	B	140	ALA	0	0.061	0.032	46.032	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	141	ALA	0	-0.031	0.000	42.834	0.003	0.003	0.000	0.000	0.000	0.000
141	B	142	LEU	0	0.014	0.035	42.494	-0.002	-0.002	0.000	0.000	0.000	0.000
142	B	143	GLY	0	0.029	-0.007	41.401	0.003	0.003	0.000	0.000	0.000	0.000
143	B	144	CYS	0	-0.022	0.029	38.394	-0.005	-0.005	0.000	0.000	0.000	0.000
144	B	145	LEU	0	0.017	0.018	39.775	0.001	0.001	0.000	0.000	0.000	0.000
145	B	146	VAL	0	-0.013	-0.018	36.759	-0.005	-0.005	0.000	0.000	0.000	0.000
146	B	147	LYS	1	0.893	0.919	38.783	0.017	0.017	0.000	0.000	0.000	0.000
147	B	148	ASP	-1	-0.785	-0.870	41.088	-0.028	-0.028	0.000	0.000	0.000	0.000
148	B	149	TYR	0	-0.021	-0.011	33.103	-0.004	-0.004	0.000	0.000	0.000	0.000
149	B	150	PHE	0	0.068	0.032	34.426	0.003	0.003	0.000	0.000	0.000	0.000
150	B	151	PRO	0	-0.028	-0.022	31.103	-0.006	-0.006	0.000	0.000	0.000	0.000
151	B	152	GLU	-1	-0.752	-0.894	29.145	-0.029	-0.029	0.000	0.000	0.000	0.000
152	B	153	PRO	0	-0.054	-0.016	27.080	0.004	0.004	0.000	0.000	0.000	0.000
153	B	154	VAL	0	0.011	0.015	29.031	-0.011	-0.011	0.000	0.000	0.000	0.000
154	B	155	THR	0	-0.037	-0.021	27.398	0.003	0.003	0.000	0.000	0.000	0.000
155	B	156	VAL	0	0.009	-0.017	30.612	-0.003	-0.003	0.000	0.000	0.000	0.000
156	B	157	SER	0	-0.024	-0.001	31.583	0.006	0.006	0.000	0.000	0.000	0.000
157	B	158	TRP	0	0.070	0.020	33.517	-0.003	-0.003	0.000	0.000	0.000	0.000
158	B	159	ASN	0	0.019	0.002	35.713	-0.002	-0.002	0.000	0.000	0.000	0.000
159	B	160	SER	0	-0.041	-0.028	34.189	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	161	GLY	0	-0.018	-0.002	31.982	-0.008	-0.008	0.000	0.000	0.000	0.000
161	B	162	ALA	0	-0.037	-0.008	32.512	0.007	0.007	0.000	0.000	0.000	0.000
162	B	163	LEU	0	-0.029	-0.005	35.054	0.006	0.006	0.000	0.000	0.000	0.000
163	B	164	THR	0	0.027	0.004	30.373	-0.002	-0.002	0.000	0.000	0.000	0.000
164	B	165	SER	0	0.012	-0.001	33.301	0.008	0.008	0.000	0.000	0.000	0.000
165	B	166	GLY	0	0.047	0.017	35.249	-0.006	-0.006	0.000	0.000	0.000	0.000
166	B	167	VAL	0	-0.028	-0.011	33.632	-0.004	-0.004	0.000	0.000	0.000	0.000
167	B	168	HIS	0	-0.004	0.002	33.358	0.007	0.007	0.000	0.000	0.000	0.000
168	B	169	THR	0	-0.001	0.001	31.408	-0.006	-0.006	0.000	0.000	0.000	0.000
169	B	170	PHE	0	-0.005	0.013	31.544	0.006	0.006	0.000	0.000	0.000	0.000
170	B	171	PRO	0	0.004	-0.003	29.837	-0.008	-0.008	0.000	0.000	0.000	0.000
171	B	172	ALA	0	-0.025	-0.006	31.614	0.001	0.001	0.000	0.000	0.000	0.000
172	B	173	VAL	0	-0.011	-0.007	33.747	0.005	0.005	0.000	0.000	0.000	0.000
173	B	174	LEU	0	-0.022	-0.008	34.943	-0.006	-0.006	0.000	0.000	0.000	0.000
174	B	175	GLN	0	-0.025	-0.023	37.014	0.007	0.007	0.000	0.000	0.000	0.000
175	B	176	SER	0	0.046	0.002	40.713	-0.003	-0.003	0.000	0.000	0.000	0.000
176	B	177	SER	0	-0.013	0.004	43.052	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	178	GLY	0	0.010	0.009	39.286	-0.004	-0.004	0.000	0.000	0.000	0.000
178	B	179	LEU	0	-0.063	-0.027	38.303	-0.006	-0.006	0.000	0.000	0.000	0.000
179	B	180	TYR	0	0.017	0.009	31.728	0.002	0.002	0.000	0.000	0.000	0.000
180	B	181	SER	0	0.004	0.000	37.084	-0.004	-0.004	0.000	0.000	0.000	0.000
181	B	182	LEU	0	0.023	0.028	32.373	0.004	0.004	0.000	0.000	0.000	0.000
182	B	183	SER	0	0.002	-0.007	36.160	0.000	0.000	0.000	0.000	0.000	0.000
183	B	184	SER	0	-0.003	-0.003	34.839	0.004	0.004	0.000	0.000	0.000	0.000
184	B	185	VAL	0	0.018	-0.002	36.980	-0.003	-0.003	0.000	0.000	0.000	0.000
185	B	186	VAL	0	0.014	0.015	37.451	0.003	0.003	0.000	0.000	0.000	0.000
186	B	187	THR	0	-0.054	-0.028	39.323	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	188	VAL	0	0.046	0.014	41.215	0.001	0.001	0.000	0.000	0.000	0.000
188	B	189	PRO	0	0.033	0.014	43.620	0.001	0.001	0.000	0.000	0.000	0.000
189	B	190	SER	0	0.007	0.003	46.766	-0.003	-0.003	0.000	0.000	0.000	0.000
190	B	191	SER	0	-0.001	-0.019	49.721	-0.002	-0.002	0.000	0.000	0.000	0.000
191	B	192	SER	0	-0.038	-0.022	49.250	-0.002	-0.002	0.000	0.000	0.000	0.000
192	B	193	LEU	0	0.004	-0.003	45.076	-0.002	-0.002	0.000	0.000	0.000	0.000
193	B	194	GLY	0	0.007	0.011	48.758	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	195	THR	0	-0.018	-0.010	49.853	-0.002	-0.002	0.000	0.000	0.000	0.000
195	B	196	GLN	0	-0.065	-0.017	42.824	-0.003	-0.003	0.000	0.000	0.000	0.000
196	B	197	THR	0	0.022	0.027	45.116	0.001	0.001	0.000	0.000	0.000	0.000
197	B	198	TYR	0	0.041	-0.004	41.851	0.002	0.002	0.000	0.000	0.000	0.000
198	B	199	ILE	0	-0.011	0.009	39.561	-0.002	-0.002	0.000	0.000	0.000	0.000
199	B	201	ASN	0	-0.040	-0.041	35.314	-0.002	-0.002	0.000	0.000	0.000	0.000
200	B	202	VAL	0	0.053	0.027	34.918	0.001	0.001	0.000	0.000	0.000	0.000
201	B	203	ASN	0	-0.009	-0.015	29.634	-0.008	-0.008	0.000	0.000	0.000	0.000
202	B	204	HIS	0	0.046	0.024	32.096	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	205	LYS	1	0.971	0.987	28.769	0.141	0.141	0.000	0.000	0.000	0.000
204	B	206	PRO	0	-0.030	-0.001	32.147	-0.007	-0.007	0.000	0.000	0.000	0.000
205	B	207	SER	0	0.005	-0.006	35.403	0.005	0.005	0.000	0.000	0.000	0.000
206	B	208	ASN	0	-0.029	-0.016	33.657	-0.004	-0.004	0.000	0.000	0.000	0.000
207	B	209	THR	0	-0.004	-0.012	37.404	0.004	0.004	0.000	0.000	0.000	0.000
208	B	210	LYS	1	0.926	0.962	37.014	0.059	0.059	0.000	0.000	0.000	0.000
209	B	211	VAL	0	0.023	0.020	40.868	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	212	ASP	-1	-0.810	-0.899	43.127	-0.008	-0.008	0.000	0.000	0.000	0.000
211	B	213	LYN	0	-0.053	-0.021	42.758	0.000	0.000	0.000	0.000	0.000	0.000
212	B	214	LYS	1	0.912	0.944	46.460	0.015	0.015	0.000	0.000	0.000	0.000
213	B	215	VAL	0	0.005	0.002	50.063	0.002	0.002	0.000	0.000	0.000	0.000
214	B	216	GLU	-1	-0.879	-0.947	52.496	-0.007	-0.007	0.000	0.000	0.000	0.000
215	B	217	PRO	0	-0.070	-0.021	55.313	0.003	0.003	0.000	0.000	0.000	0.000

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