FMO DATABASE

FMODB ID: 72ZVK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2083537.034584
FMO2-HF: Nuclear repulsion	2003084.245601
FMO2-HF: Total energy	-80452.788982
FMO2-MP2: Total energy	-80687.220956

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.
-0.417	2.137	0.081	-0.945	-1.689	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 : 0.041 / 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	-0.020	-0.015	3.840	-0.969	0.582	-0.003	-0.629	-0.919	0.003
4	B	4	LEU	0	-0.017	-0.011	6.297	-0.130	-0.130	0.000	0.000	0.000	0.000
5	B	5	VAL	0	0.014	0.005	9.765	0.105	0.105	0.000	0.000	0.000	0.000
6	B	6	GLN	0	-0.018	-0.032	12.497	0.022	0.022	0.000	0.000	0.000	0.000
7	B	7	SER	0	0.013	0.005	16.111	-0.023	-0.023	0.000	0.000	0.000	0.000
8	B	8	GLY	0	0.004	0.017	19.475	-0.016	-0.016	0.000	0.000	0.000	0.000
9	B	9	SER	0	-0.068	-0.045	21.348	0.003	0.003	0.000	0.000	0.000	0.000
10	B	10	GLU	-1	-0.788	-0.879	24.578	-0.061	-0.061	0.000	0.000	0.000	0.000
11	B	11	VAL	0	-0.074	-0.044	27.149	0.014	0.014	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.823	0.918	28.879	0.029	0.029	0.000	0.000	0.000	0.000
13	B	13	LYS	1	0.876	0.932	33.043	0.011	0.011	0.000	0.000	0.000	0.000
14	B	14	PRO	0	0.028	-0.010	36.075	-0.002	-0.002	0.000	0.000	0.000	0.000
15	B	15	GLY	0	0.032	0.039	37.048	0.002	0.002	0.000	0.000	0.000	0.000
16	B	16	SER	0	-0.060	-0.017	34.331	-0.005	-0.005	0.000	0.000	0.000	0.000
17	B	17	SER	0	0.057	0.009	31.871	0.008	0.008	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.083	-0.035	26.689	-0.008	-0.008	0.000	0.000	0.000	0.000
19	B	19	THR	0	0.042	0.020	24.370	0.011	0.011	0.000	0.000	0.000	0.000
20	B	20	LEU	0	0.006	0.029	20.908	-0.017	-0.017	0.000	0.000	0.000	0.000
21	B	21	SER	0	0.002	-0.023	18.299	-0.015	-0.015	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.053	-0.025	13.646	0.002	0.002	0.000	0.000	0.000	0.000
23	B	23	LYS	1	0.894	0.947	11.465	0.635	0.635	0.000	0.000	0.000	0.000
24	B	24	ALA	0	0.064	0.048	9.183	0.007	0.007	0.000	0.000	0.000	0.000
25	B	25	SER	0	-0.027	-0.021	6.626	0.027	0.027	0.000	0.000	0.000	0.000
26	B	26	GLY	0	0.034	0.001	3.069	-0.284	-0.118	0.041	-0.106	-0.101	0.000
27	B	27	ASP	-1	-0.780	-0.863	3.971	1.608	1.965	0.001	-0.074	-0.284	0.000
28	B	28	THR	0	-0.011	-0.005	6.668	-0.287	-0.287	0.000	0.000	0.000	0.000
29	B	29	PHE	0	-0.001	-0.003	10.411	0.194	0.194	0.000	0.000	0.000	0.000
30	B	30	ASN	0	0.014	-0.014	11.851	0.083	0.083	0.000	0.000	0.000	0.000
31	B	31	THR	0	0.016	0.008	12.513	-0.012	-0.012	0.000	0.000	0.000	0.000
32	B	32	HIS	0	-0.016	0.010	9.816	0.285	0.285	0.000	0.000	0.000	0.000
33	B	33	THR	0	0.022	-0.024	13.975	-0.106	-0.106	0.000	0.000	0.000	0.000
34	B	34	TYR	0	-0.104	-0.064	11.256	0.084	0.084	0.000	0.000	0.000	0.000
35	B	35	SER	0	0.018	0.000	14.891	-0.054	-0.054	0.000	0.000	0.000	0.000
36	B	36	TRP	0	0.001	0.003	16.156	0.010	0.010	0.000	0.000	0.000	0.000
37	B	37	VAL	0	-0.009	-0.006	17.636	0.008	0.008	0.000	0.000	0.000	0.000
38	B	38	ARG	1	0.832	0.910	19.610	-0.102	-0.102	0.000	0.000	0.000	0.000
39	B	39	GLN	0	-0.010	-0.012	21.273	0.022	0.022	0.000	0.000	0.000	0.000
40	B	40	ALA	0	0.026	0.024	23.816	-0.006	-0.006	0.000	0.000	0.000	0.000
41	B	41	PRO	0	0.036	-0.009	26.453	0.014	0.014	0.000	0.000	0.000	0.000
42	B	42	GLY	0	0.005	0.020	27.277	-0.003	-0.003	0.000	0.000	0.000	0.000
43	B	43	GLN	0	-0.030	-0.014	26.607	-0.006	-0.006	0.000	0.000	0.000	0.000
44	B	44	ARG	1	0.979	0.990	25.021	-0.158	-0.158	0.000	0.000	0.000	0.000
45	B	45	LEU	0	0.008	0.001	18.674	-0.010	-0.010	0.000	0.000	0.000	0.000
46	B	46	GLU	-1	-0.795	-0.869	22.661	0.123	0.123	0.000	0.000	0.000	0.000
47	B	47	TRP	0	-0.009	-0.008	18.966	-0.013	-0.013	0.000	0.000	0.000	0.000
48	B	48	ILE	0	-0.015	-0.001	21.800	-0.016	-0.016	0.000	0.000	0.000	0.000
49	B	49	GLY	0	0.089	0.024	21.860	-0.017	-0.017	0.000	0.000	0.000	0.000
50	B	50	GLY	0	-0.035	-0.006	19.669	0.023	0.023	0.000	0.000	0.000	0.000
51	B	51	ILE	0	-0.034	-0.018	18.801	-0.027	-0.027	0.000	0.000	0.000	0.000
52	B	52	MET	0	0.045	0.043	17.219	0.031	0.031	0.000	0.000	0.000	0.000
53	B	52	PRO	0	-0.010	-0.013	16.480	-0.035	-0.035	0.000	0.000	0.000	0.000
54	B	53	ILE	0	-0.046	-0.032	18.576	-0.033	-0.033	0.000	0.000	0.000	0.000
55	B	54	PHE	0	0.023	0.012	20.355	-0.006	-0.006	0.000	0.000	0.000	0.000
56	B	55	ALA	0	-0.041	-0.001	22.562	-0.005	-0.005	0.000	0.000	0.000	0.000
57	B	56	ALA	0	0.032	0.035	23.498	0.000	0.000	0.000	0.000	0.000	0.000
58	B	57	SER	0	-0.030	-0.040	23.145	0.013	0.013	0.000	0.000	0.000	0.000
59	B	58	LYS	1	0.911	0.947	24.198	-0.095	-0.095	0.000	0.000	0.000	0.000
60	B	59	SER	0	0.050	0.018	24.478	0.008	0.008	0.000	0.000	0.000	0.000
61	B	60	ALA	0	0.003	0.009	26.228	0.001	0.001	0.000	0.000	0.000	0.000
62	B	61	PRO	0	0.011	-0.010	27.696	-0.010	-0.010	0.000	0.000	0.000	0.000
63	B	62	HIS	0	-0.006	-0.014	28.167	-0.011	-0.011	0.000	0.000	0.000	0.000
64	B	63	LEU	0	-0.026	-0.011	27.304	-0.006	-0.006	0.000	0.000	0.000	0.000
65	B	64	GLN	0	-0.079	-0.046	30.427	-0.005	-0.005	0.000	0.000	0.000	0.000
66	B	65	ASP	-1	-0.910	-0.939	31.660	0.039	0.039	0.000	0.000	0.000	0.000
67	B	66	ARG	1	0.813	0.876	31.878	-0.055	-0.055	0.000	0.000	0.000	0.000
68	B	67	LEU	0	-0.004	-0.004	25.121	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	68	THR	0	0.055	0.038	27.438	0.008	0.008	0.000	0.000	0.000	0.000
70	B	69	ILE	0	-0.011	0.003	21.148	-0.006	-0.006	0.000	0.000	0.000	0.000
71	B	70	THR	0	0.021	0.021	23.233	-0.003	-0.003	0.000	0.000	0.000	0.000
72	B	71	ALA	0	0.030	0.009	18.365	0.003	0.003	0.000	0.000	0.000	0.000
73	B	72	ASN	0	-0.006	0.003	18.853	-0.029	-0.029	0.000	0.000	0.000	0.000
74	B	73	LYS	1	0.943	0.952	17.152	0.077	0.077	0.000	0.000	0.000	0.000
75	B	74	ALA	0	0.030	0.025	16.292	-0.059	-0.059	0.000	0.000	0.000	0.000
76	B	75	THR	0	0.013	0.011	16.850	-0.095	-0.095	0.000	0.000	0.000	0.000
77	B	76	ARG	1	0.896	0.956	9.700	1.105	1.105	0.000	0.000	0.000	0.000
78	B	77	THR	0	-0.036	-0.009	13.333	-0.044	-0.044	0.000	0.000	0.000	0.000
79	B	78	ALA	0	0.011	0.007	15.914	0.028	0.028	0.000	0.000	0.000	0.000
80	B	79	TYR	0	0.019	-0.021	17.548	-0.028	-0.028	0.000	0.000	0.000	0.000
81	B	80	MET	0	-0.010	0.014	20.955	0.030	0.030	0.000	0.000	0.000	0.000
82	B	81	GLU	-1	-0.928	-0.966	23.246	-0.044	-0.044	0.000	0.000	0.000	0.000
83	B	82	LEU	0	-0.029	-0.007	26.901	0.010	0.010	0.000	0.000	0.000	0.000
84	B	82	THR	0	0.033	0.013	28.858	-0.008	-0.008	0.000	0.000	0.000	0.000
85	B	82	SER	0	0.013	-0.002	32.618	0.007	0.007	0.000	0.000	0.000	0.000
86	B	82	LEU	0	-0.063	-0.020	29.886	0.006	0.006	0.000	0.000	0.000	0.000
87	B	83	THR	0	0.057	0.028	33.579	-0.004	-0.004	0.000	0.000	0.000	0.000
88	B	84	SER	0	0.039	0.003	33.311	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	85	ASP	-1	-0.918	-0.956	32.713	0.069	0.069	0.000	0.000	0.000	0.000
90	B	86	ASP	-1	-0.778	-0.834	29.662	0.064	0.064	0.000	0.000	0.000	0.000
91	B	87	SER	0	-0.087	-0.029	28.299	0.001	0.001	0.000	0.000	0.000	0.000
92	B	88	GLY	0	0.052	0.017	26.205	0.009	0.009	0.000	0.000	0.000	0.000
93	B	89	VAL	0	-0.044	-0.010	19.735	-0.018	-0.018	0.000	0.000	0.000	0.000
94	B	90	TYR	0	0.001	-0.023	20.707	0.017	0.017	0.000	0.000	0.000	0.000
95	B	91	TYR	0	-0.028	-0.017	15.396	-0.015	-0.015	0.000	0.000	0.000	0.000
96	B	93	ALA	0	0.039	0.016	11.643	0.035	0.035	0.000	0.000	0.000	0.000
97	B	94	ARG	1	0.809	0.901	5.697	-1.896	-1.896	0.000	0.000	0.000	0.000
98	B	95	ASP	-1	-0.757	-0.876	10.341	0.653	0.653	0.000	0.000	0.000	0.000
99	B	96	GLY	0	-0.087	-0.032	8.711	0.105	0.105	0.000	0.000	0.000	0.000
100	B	97	ARG	1	0.947	0.969	9.083	-1.483	-1.483	0.000	0.000	0.000	0.000
101	B	98	GLY	0	0.016	0.006	10.948	-0.140	-0.140	0.000	0.000	0.000	0.000
102	B	99	ALA	0	0.005	0.010	13.783	-0.037	-0.037	0.000	0.000	0.000	0.000
103	B	100	LEU	0	-0.039	-0.030	12.467	0.018	0.018	0.000	0.000	0.000	0.000
104	B	101	GLN	0	0.021	0.038	5.940	-0.016	-0.016	0.000	0.000	0.000	0.000
105	B	102	TYR	0	-0.005	-0.019	3.054	0.593	1.073	0.042	-0.136	-0.385	0.000
106	B	103	TRP	0	0.037	-0.008	7.737	-0.210	-0.210	0.000	0.000	0.000	0.000
107	B	104	GLY	0	0.019	0.024	9.232	0.000	0.000	0.000	0.000	0.000	0.000
108	B	105	GLN	0	0.013	0.008	11.735	0.058	0.058	0.000	0.000	0.000	0.000
109	B	106	GLY	0	0.032	0.030	13.994	0.020	0.020	0.000	0.000	0.000	0.000
110	B	107	THR	0	-0.080	-0.056	17.023	-0.049	-0.049	0.000	0.000	0.000	0.000
111	B	108	LEU	0	0.014	0.017	20.204	0.010	0.010	0.000	0.000	0.000	0.000
112	B	109	VAL	0	0.036	0.018	23.586	-0.021	-0.021	0.000	0.000	0.000	0.000
113	B	110	THR	0	-0.020	-0.016	26.402	0.013	0.013	0.000	0.000	0.000	0.000
114	B	111	VAL	0	0.016	0.011	30.036	-0.010	-0.010	0.000	0.000	0.000	0.000
115	B	112	SER	0	0.052	0.026	33.146	0.005	0.005	0.000	0.000	0.000	0.000
116	B	113	SER	0	0.079	0.022	36.292	-0.005	-0.005	0.000	0.000	0.000	0.000
117	B	114	ALA	0	-0.020	0.018	39.122	-0.005	-0.005	0.000	0.000	0.000	0.000
118	B	119	SER	0	0.000	-0.020	38.576	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	120	THR	0	-0.029	-0.013	36.382	0.005	0.005	0.000	0.000	0.000	0.000
120	B	121	LYS	1	0.906	0.965	38.227	-0.007	-0.007	0.000	0.000	0.000	0.000
121	B	122	GLY	0	0.040	0.021	38.610	0.002	0.002	0.000	0.000	0.000	0.000
122	B	123	PRO	0	-0.002	0.008	37.650	0.002	0.002	0.000	0.000	0.000	0.000
123	B	124	SER	0	-0.054	-0.025	40.345	-0.004	-0.004	0.000	0.000	0.000	0.000
124	B	125	VAL	0	-0.002	-0.007	40.623	0.004	0.004	0.000	0.000	0.000	0.000
125	B	126	PHE	0	0.017	0.010	43.400	-0.003	-0.003	0.000	0.000	0.000	0.000
126	B	127	PRO	0	0.020	0.009	44.687	0.003	0.003	0.000	0.000	0.000	0.000
127	B	128	LEU	0	-0.046	-0.025	42.766	0.000	0.000	0.000	0.000	0.000	0.000
128	B	129	ALA	0	0.046	0.019	46.248	0.002	0.002	0.000	0.000	0.000	0.000
129	B	130	PRO	0	0.011	0.014	47.920	0.002	0.002	0.000	0.000	0.000	0.000
130	B	136	SER	0	0.001	-0.012	49.953	-0.003	-0.003	0.000	0.000	0.000	0.000
131	B	137	SER	0	0.042	0.030	52.378	0.001	0.001	0.000	0.000	0.000	0.000
132	B	137	LYS	1	0.902	0.958	54.522	-0.024	-0.024	0.000	0.000	0.000	0.000
133	B	137	SER	0	-0.021	-0.013	53.718	0.001	0.001	0.000	0.000	0.000	0.000
134	B	137	THR	0	-0.009	-0.020	49.248	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	137	SER	0	-0.036	-0.021	47.472	0.001	0.001	0.000	0.000	0.000	0.000
136	B	137	GLY	0	0.061	0.042	46.244	0.000	0.000	0.000	0.000	0.000	0.000
137	B	138	GLY	0	-0.024	0.007	44.054	0.003	0.003	0.000	0.000	0.000	0.000
138	B	139	THR	0	-0.031	-0.040	45.001	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	140	ALA	0	0.069	0.023	45.716	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	141	ALA	0	-0.062	0.007	43.551	0.003	0.003	0.000	0.000	0.000	0.000
141	B	142	LEU	0	0.030	0.046	42.476	-0.003	-0.003	0.000	0.000	0.000	0.000
142	B	143	GLY	0	0.056	0.011	41.342	0.005	0.005	0.000	0.000	0.000	0.000
143	B	144	CYS	0	-0.096	-0.001	38.430	-0.005	-0.005	0.000	0.000	0.000	0.000
144	B	145	LEU	0	-0.002	-0.005	40.018	0.004	0.004	0.000	0.000	0.000	0.000
145	B	146	VAL	0	-0.007	-0.007	36.944	-0.005	-0.005	0.000	0.000	0.000	0.000
146	B	147	LYS	1	0.891	0.920	39.294	-0.022	-0.022	0.000	0.000	0.000	0.000
147	B	148	ASP	-1	-0.792	-0.882	41.463	0.017	0.017	0.000	0.000	0.000	0.000
148	B	149	TYR	0	-0.037	-0.009	33.392	-0.006	-0.006	0.000	0.000	0.000	0.000
149	B	150	PHE	0	0.112	0.058	34.604	0.005	0.005	0.000	0.000	0.000	0.000
150	B	151	PRO	0	-0.074	-0.039	31.554	-0.007	-0.007	0.000	0.000	0.000	0.000
151	B	152	GLU	-1	-0.758	-0.909	29.362	0.054	0.054	0.000	0.000	0.000	0.000
152	B	153	PRO	0	-0.054	-0.018	27.136	0.003	0.003	0.000	0.000	0.000	0.000
153	B	154	VAL	0	0.037	0.031	29.176	-0.011	-0.011	0.000	0.000	0.000	0.000
154	B	155	THR	0	-0.040	-0.017	27.558	0.007	0.007	0.000	0.000	0.000	0.000
155	B	156	VAL	0	-0.004	-0.015	30.666	-0.008	-0.008	0.000	0.000	0.000	0.000
156	B	157	SER	0	-0.018	0.000	31.681	0.007	0.007	0.000	0.000	0.000	0.000
157	B	158	TRP	0	0.060	0.021	33.605	-0.006	-0.006	0.000	0.000	0.000	0.000
158	B	159	ASN	0	0.034	0.008	35.952	0.000	0.000	0.000	0.000	0.000	0.000
159	B	160	SER	0	-0.015	-0.010	34.089	-0.004	-0.004	0.000	0.000	0.000	0.000
160	B	161	GLY	0	-0.025	-0.006	31.754	-0.005	-0.005	0.000	0.000	0.000	0.000
161	B	162	ALA	0	-0.033	-0.007	32.217	0.006	0.006	0.000	0.000	0.000	0.000
162	B	163	LEU	0	-0.024	-0.003	34.779	0.003	0.003	0.000	0.000	0.000	0.000
163	B	164	THR	0	0.041	0.009	29.979	0.000	0.000	0.000	0.000	0.000	0.000
164	B	165	SER	0	-0.016	-0.008	32.837	0.011	0.011	0.000	0.000	0.000	0.000
165	B	166	GLY	0	0.029	0.012	34.574	-0.005	-0.005	0.000	0.000	0.000	0.000
166	B	167	VAL	0	-0.049	-0.020	33.330	-0.004	-0.004	0.000	0.000	0.000	0.000
167	B	168	HIS	0	0.016	0.011	33.325	0.012	0.012	0.000	0.000	0.000	0.000
168	B	169	THR	0	0.001	-0.007	31.534	-0.010	-0.010	0.000	0.000	0.000	0.000
169	B	170	PHE	0	-0.017	0.009	31.893	0.009	0.009	0.000	0.000	0.000	0.000
170	B	171	PRO	0	0.013	0.001	30.076	-0.005	-0.005	0.000	0.000	0.000	0.000
171	B	172	ALA	0	-0.020	0.002	31.925	-0.004	-0.004	0.000	0.000	0.000	0.000
172	B	173	VAL	0	-0.004	0.003	33.803	0.006	0.006	0.000	0.000	0.000	0.000
173	B	174	LEU	0	-0.032	-0.015	35.451	-0.006	-0.006	0.000	0.000	0.000	0.000
174	B	175	GLN	0	-0.024	-0.026	37.449	0.002	0.002	0.000	0.000	0.000	0.000
175	B	176	SER	0	0.055	0.005	41.038	0.000	0.000	0.000	0.000	0.000	0.000
176	B	177	SER	0	-0.020	-0.007	43.540	0.000	0.000	0.000	0.000	0.000	0.000
177	B	178	GLY	0	0.020	0.024	39.659	-0.003	-0.003	0.000	0.000	0.000	0.000
178	B	179	LEU	0	-0.083	-0.035	38.781	-0.003	-0.003	0.000	0.000	0.000	0.000
179	B	180	TYR	0	0.005	-0.001	32.193	0.001	0.001	0.000	0.000	0.000	0.000
180	B	181	SER	0	-0.014	-0.009	37.720	-0.007	-0.007	0.000	0.000	0.000	0.000
181	B	182	LEU	0	0.017	0.016	32.840	0.005	0.005	0.000	0.000	0.000	0.000
182	B	183	SER	0	0.013	-0.002	36.921	-0.005	-0.005	0.000	0.000	0.000	0.000
183	B	184	SER	0	-0.003	0.006	34.894	0.005	0.005	0.000	0.000	0.000	0.000
184	B	185	VAL	0	0.026	-0.006	37.122	-0.006	-0.006	0.000	0.000	0.000	0.000
185	B	186	VAL	0	0.003	0.007	37.646	0.005	0.005	0.000	0.000	0.000	0.000
186	B	187	THR	0	-0.045	-0.034	39.548	-0.003	-0.003	0.000	0.000	0.000	0.000
187	B	188	VAL	0	0.034	0.000	41.161	0.001	0.001	0.000	0.000	0.000	0.000
188	B	189	PRO	0	0.049	0.026	42.991	0.000	0.000	0.000	0.000	0.000	0.000
189	B	190	SER	0	0.028	0.014	46.115	-0.003	-0.003	0.000	0.000	0.000	0.000
190	B	191	SER	0	-0.031	-0.040	49.359	-0.002	-0.002	0.000	0.000	0.000	0.000
191	B	192	SER	0	-0.024	-0.031	48.771	-0.003	-0.003	0.000	0.000	0.000	0.000
192	B	193	LEU	0	-0.042	-0.009	45.346	-0.002	-0.002	0.000	0.000	0.000	0.000
193	B	194	GLY	0	0.020	0.028	49.230	0.000	0.000	0.000	0.000	0.000	0.000
194	B	195	THR	0	-0.028	-0.013	49.873	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	196	GLN	0	-0.004	0.005	42.913	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	197	THR	0	0.036	0.031	45.540	0.001	0.001	0.000	0.000	0.000	0.000
197	B	198	TYR	0	0.027	-0.007	41.758	0.001	0.001	0.000	0.000	0.000	0.000
198	B	199	ILE	0	0.020	0.004	39.811	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	201	ASN	0	-0.034	-0.032	35.093	-0.002	-0.002	0.000	0.000	0.000	0.000
200	B	202	VAL	0	0.062	0.023	35.019	0.004	0.004	0.000	0.000	0.000	0.000
201	B	203	ASN	0	-0.011	-0.007	30.283	-0.012	-0.012	0.000	0.000	0.000	0.000
202	B	204	HIS	0	0.046	0.014	32.859	0.006	0.006	0.000	0.000	0.000	0.000
203	B	205	LYS	1	0.934	0.961	29.485	0.024	0.024	0.000	0.000	0.000	0.000
204	B	206	PRO	0	-0.011	-0.003	32.673	-0.007	-0.007	0.000	0.000	0.000	0.000
205	B	207	SER	0	0.018	0.011	36.037	0.000	0.000	0.000	0.000	0.000	0.000
206	B	208	ASN	0	-0.054	-0.029	34.170	-0.002	-0.002	0.000	0.000	0.000	0.000
207	B	209	THR	0	0.004	-0.008	37.982	0.001	0.001	0.000	0.000	0.000	0.000
208	B	210	LYS	1	0.932	0.973	37.156	0.024	0.024	0.000	0.000	0.000	0.000
209	B	211	VAL	0	0.023	0.020	40.859	-0.002	-0.002	0.000	0.000	0.000	0.000
210	B	212	ASP	-1	-0.818	-0.897	43.213	0.013	0.013	0.000	0.000	0.000	0.000
211	B	213	LYN	0	-0.028	-0.012	42.624	0.001	0.001	0.000	0.000	0.000	0.000
212	B	214	LYS	1	0.895	0.940	46.634	-0.006	-0.006	0.000	0.000	0.000	0.000
213	B	215	VAL	0	-0.007	-0.011	50.121	0.002	0.002	0.000	0.000	0.000	0.000
214	B	216	GLU	-1	-0.897	-0.957	52.398	0.014	0.014	0.000	0.000	0.000	0.000
215	B	217	PRO	0	-0.056	-0.010	55.595	0.001	0.001	0.000	0.000	0.000	0.000

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