FMO DATABASE

FMODB ID: ZN2YN

Calculation Name: 1B6D-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B6D

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	210
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2099831.713172
FMO2-HF: Nuclear repulsion	2019028.04467
FMO2-HF: Total energy	-80803.668502
FMO2-MP2: Total energy	-81039.879109

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:ASP)

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

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.
14.387	20.69	2.63	-3.594	-5.337	0.023

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.912 / q_NPA : -0.961

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	GLN	0	-0.020	-0.010	2.808	2.645	5.366	0.607	-1.419	-1.908	-0.003
4	A	4	MET	0	-0.014	0.013	5.353	-3.100	-3.046	-0.001	-0.003	-0.049	0.000
5	A	5	THR	0	0.024	0.016	8.385	-0.869	-0.869	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.019	-0.030	11.506	0.645	0.645	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.053	0.003	14.442	-0.452	-0.452	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.058	0.029	18.154	-0.179	-0.179	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.071	0.024	17.803	0.177	0.177	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.058	-0.030	19.494	0.089	0.089	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.012	0.014	22.964	-0.136	-0.136	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.008	-0.009	26.212	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.019	-0.002	29.869	-0.192	-0.192	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.038	-0.055	31.890	-0.052	-0.052	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.027	-0.002	34.051	0.197	0.197	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.001	-0.004	35.098	-0.266	-0.266	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.786	-0.857	32.695	8.771	8.771	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.940	0.978	29.634	-9.213	-9.213	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.032	-0.010	25.515	0.033	0.033	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.024	-0.026	23.796	-0.072	-0.072	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.050	-0.013	18.679	-0.038	-0.038	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.011	-0.006	18.493	-0.033	-0.033	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.018	-0.001	12.730	0.131	0.131	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.047	-0.024	12.983	-0.581	-0.581	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.031	0.017	9.189	1.372	1.372	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.040	-0.024	6.013	-0.493	-0.493	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.048	-0.026	6.630	2.304	2.304	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.876	-0.939	9.572	18.400	18.400	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.007	0.012	8.736	1.969	1.969	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.021	0.013	11.501	-1.050	-1.050	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.030	0.001	15.276	-0.030	-0.030	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.023	0.003	12.370	-1.094	-1.094	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.020	0.002	11.959	1.947	1.947	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.015	-0.004	13.984	-2.485	-2.485	0.000	0.000	0.000	0.000
35	A	35	TRP	0	0.040	0.008	15.165	0.904	0.904	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.021	-0.028	14.772	-1.201	-1.201	0.000	0.000	0.000	0.000
37	A	37	GLN	0	0.012	0.009	18.957	-0.272	-0.272	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.014	0.004	19.382	0.374	0.374	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.848	0.922	21.993	-11.188	-11.188	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.047	0.005	24.957	0.360	0.360	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.017	0.017	25.496	-0.339	-0.339	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.877	0.948	24.998	-11.207	-11.207	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.061	0.032	21.210	0.494	0.494	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.005	-0.009	17.272	-0.659	-0.659	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.895	0.964	20.309	-12.124	-12.124	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.032	0.024	18.069	0.180	0.180	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.078	-0.049	20.749	-0.869	-0.869	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.010	0.011	20.624	-0.629	-0.629	0.000	0.000	0.000	0.000
49	A	49	HIS	0	0.039	0.028	17.607	0.666	0.666	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.049	0.015	18.178	-0.686	-0.686	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.017	-0.001	17.698	-0.679	-0.679	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.089	-0.038	19.016	-0.577	-0.577	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.016	0.002	22.503	-0.762	-0.762	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.042	-0.017	23.586	0.427	0.427	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.914	-0.956	23.314	12.700	12.700	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.004	-0.012	26.116	-0.363	-0.363	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.017	-0.012	29.694	0.077	0.077	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.056	-0.015	25.799	-0.064	-0.064	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.001	-0.005	29.179	-0.195	-0.195	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.060	0.012	30.008	0.284	0.284	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.770	0.878	29.656	-9.519	-9.519	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.025	-0.009	25.507	0.141	0.141	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.010	-0.004	25.862	-0.155	-0.155	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.036	-0.001	21.945	0.319	0.319	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.029	-0.001	21.535	-0.491	-0.491	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.043	0.013	19.311	0.309	0.309	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.016	-0.015	17.480	-0.355	-0.355	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.016	0.027	15.196	-0.498	-0.498	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.001	-0.028	12.649	1.166	1.166	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.841	-0.877	13.887	17.414	17.414	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.007	-0.008	13.638	-0.820	-0.820	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.045	-0.026	17.604	-0.238	-0.238	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.041	0.019	19.949	-0.042	-0.042	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.037	-0.026	21.690	-0.375	-0.375	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.005	0.024	25.361	-0.070	-0.070	0.000	0.000	0.000	0.000
76	A	76	SER	0	0.010	-0.020	28.079	-0.107	-0.107	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.040	-0.030	31.472	-0.245	-0.245	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.022	0.012	28.600	0.059	0.059	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.011	0.000	31.765	-0.490	-0.490	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.037	0.019	32.178	0.311	0.311	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.790	-0.886	32.349	9.246	9.246	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.809	-0.892	28.345	10.469	10.469	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.026	0.014	27.243	0.521	0.521	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.046	-0.034	23.651	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.004	0.012	18.737	-0.222	-0.222	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.003	-0.019	19.613	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.013	-0.013	14.114	0.192	0.192	0.000	0.000	0.000	0.000
88	A	89	GLN	0	0.039	0.030	10.533	-0.674	-0.674	0.000	0.000	0.000	0.000
89	A	90	GLN	0	0.037	0.021	5.581	-6.041	-6.041	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.075	-0.061	9.674	1.057	1.057	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.846	-0.900	8.154	27.297	27.297	0.000	0.000	0.000	0.000
92	A	93	SER	0	-0.052	-0.038	6.056	0.923	0.923	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.067	-0.015	6.789	0.563	0.563	0.000	0.000	0.000	0.000
94	A	95	PRO	0	0.038	0.021	2.721	-7.055	-4.043	1.976	-2.040	-2.949	0.026
95	A	96	LEU	0	0.017	-0.001	5.248	0.679	0.718	-0.001	-0.001	-0.036	0.000
96	A	97	THR	0	-0.045	-0.033	3.052	-4.182	-3.705	0.049	-0.131	-0.395	0.000
97	A	98	PHE	0	-0.004	-0.014	6.312	-4.142	-4.142	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.046	0.024	8.470	2.041	2.041	0.000	0.000	0.000	0.000
99	A	100	GLY	0	-0.049	-0.033	10.879	-0.511	-0.511	0.000	0.000	0.000	0.000
100	A	101	GLY	0	-0.010	-0.001	12.828	-0.743	-0.743	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.045	-0.031	16.028	-0.086	-0.086	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.843	0.929	19.586	-12.107	-12.107	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.001	-0.004	22.704	-0.187	-0.187	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.850	-0.911	25.948	10.324	10.324	0.000	0.000	0.000	0.000
105	A	106	ILE	0	0.006	-0.005	29.461	-0.075	-0.075	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.892	0.953	32.814	-8.850	-8.850	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.825	0.897	34.983	-7.893	-7.893	0.000	0.000	0.000	0.000
108	A	109	THR	0	0.011	0.002	38.459	0.034	0.034	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.009	0.012	41.549	0.096	0.096	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.018	-0.002	42.580	-0.146	-0.146	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.043	0.017	43.680	0.130	0.130	0.000	0.000	0.000	0.000
112	A	113	PRO	0	-0.020	0.003	43.875	0.003	0.003	0.000	0.000	0.000	0.000
113	A	114	SER	0	-0.027	-0.014	45.504	-0.177	-0.177	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.007	-0.005	46.997	0.090	0.090	0.000	0.000	0.000	0.000
115	A	116	PHE	0	-0.032	-0.018	47.668	-0.207	-0.207	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.012	-0.012	48.801	0.124	0.124	0.000	0.000	0.000	0.000
117	A	118	PHE	0	0.000	-0.005	47.993	-0.115	-0.115	0.000	0.000	0.000	0.000
118	A	119	PRO	0	-0.007	0.004	50.456	0.090	0.090	0.000	0.000	0.000	0.000
119	A	120	PRO	0	0.013	0.003	50.471	0.051	0.051	0.000	0.000	0.000	0.000
120	A	121	SER	0	0.008	0.001	50.585	-0.112	-0.112	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.882	-0.960	52.779	5.681	5.681	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.911	-0.952	48.957	6.510	6.510	0.000	0.000	0.000	0.000
123	A	124	GLN	0	0.074	0.054	46.796	-0.030	-0.030	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.009	0.015	50.127	0.030	0.030	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.898	0.961	52.899	-6.022	-6.022	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.059	-0.047	47.990	0.019	0.019	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.000	0.003	49.650	0.052	0.052	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.045	-0.017	45.801	0.013	0.013	0.000	0.000	0.000	0.000
129	A	130	ALA	0	-0.026	-0.012	49.223	-0.091	-0.091	0.000	0.000	0.000	0.000
130	A	131	SER	0	0.005	-0.015	45.097	0.047	0.047	0.000	0.000	0.000	0.000
131	A	132	VAL	0	-0.022	-0.002	47.361	-0.060	-0.060	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.019	0.019	44.256	0.138	0.138	0.000	0.000	0.000	0.000
133	A	134	CYS	0	-0.037	-0.015	45.451	-0.067	-0.067	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.021	0.009	42.909	0.194	0.194	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.013	0.003	42.403	-0.200	-0.200	0.000	0.000	0.000	0.000
136	A	137	ASN	0	0.026	-0.010	42.174	0.333	0.333	0.000	0.000	0.000	0.000
137	A	138	ASN	0	0.014	0.005	41.359	-0.078	-0.078	0.000	0.000	0.000	0.000
138	A	139	PHE	0	-0.002	0.011	38.681	-0.129	-0.129	0.000	0.000	0.000	0.000
139	A	140	TYR	0	0.049	0.016	34.406	0.197	0.197	0.000	0.000	0.000	0.000
140	A	141	PRO	0	0.063	0.029	36.888	-0.210	-0.210	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.855	0.885	29.808	-10.167	-10.167	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.857	-0.890	36.309	7.957	7.957	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.020	0.001	38.091	-0.231	-0.231	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.801	0.878	40.064	-7.578	-7.578	0.000	0.000	0.000	0.000
145	A	146	VAL	0	0.033	0.003	42.654	-0.165	-0.165	0.000	0.000	0.000	0.000
146	A	147	GLN	0	-0.049	-0.023	44.437	0.156	0.156	0.000	0.000	0.000	0.000
147	A	148	TRP	0	0.020	-0.001	44.814	-0.283	-0.283	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.826	0.892	48.984	-6.141	-6.141	0.000	0.000	0.000	0.000
149	A	150	VAL	0	-0.004	0.002	52.300	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.788	-0.877	54.985	5.402	5.402	0.000	0.000	0.000	0.000
151	A	152	ASN	0	-0.023	-0.019	56.903	-0.022	-0.022	0.000	0.000	0.000	0.000
152	A	153	ALA	0	-0.001	0.020	55.049	0.050	0.050	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.029	0.010	49.460	0.058	0.058	0.000	0.000	0.000	0.000
154	A	155	GLN	0	-0.017	0.007	48.169	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	156	SER	0	0.012	-0.014	44.850	0.116	0.116	0.000	0.000	0.000	0.000
156	A	157	GLY	0	-0.025	-0.001	42.015	-0.085	-0.085	0.000	0.000	0.000	0.000
157	A	158	ASN	0	-0.008	-0.008	42.767	0.153	0.153	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.026	-0.032	42.469	-0.198	-0.198	0.000	0.000	0.000	0.000
159	A	160	GLN	0	-0.006	0.015	38.320	0.010	0.010	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.748	-0.831	37.181	7.604	7.604	0.000	0.000	0.000	0.000
161	A	162	SER	0	-0.059	-0.039	35.152	0.326	0.326	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.020	0.003	32.961	-0.232	-0.232	0.000	0.000	0.000	0.000
163	A	164	THR	0	-0.013	-0.011	33.519	0.171	0.171	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.771	-0.870	27.586	11.014	11.014	0.000	0.000	0.000	0.000
165	A	166	GLN	0	-0.018	-0.021	31.149	-0.053	-0.053	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.737	-0.853	32.512	8.617	8.617	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.029	-0.015	32.625	-0.064	-0.064	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.805	0.879	34.224	-8.300	-8.300	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.792	-0.875	37.917	7.598	7.598	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.047	-0.017	34.934	-0.064	-0.064	0.000	0.000	0.000	0.000
171	A	172	THR	0	-0.068	-0.040	36.560	0.058	0.058	0.000	0.000	0.000	0.000
172	A	173	TYR	0	-0.053	-0.043	32.233	0.156	0.156	0.000	0.000	0.000	0.000
173	A	174	SER	0	0.034	0.022	37.172	-0.371	-0.371	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.043	-0.013	37.569	0.277	0.277	0.000	0.000	0.000	0.000
175	A	176	SER	0	0.011	0.018	39.037	-0.319	-0.319	0.000	0.000	0.000	0.000
176	A	177	SER	0	0.023	-0.024	39.834	0.136	0.136	0.000	0.000	0.000	0.000
177	A	178	THR	0	-0.043	-0.040	42.165	-0.143	-0.143	0.000	0.000	0.000	0.000
178	A	179	LEU	0	0.024	0.043	43.458	0.104	0.104	0.000	0.000	0.000	0.000
179	A	180	THR	0	0.008	-0.012	43.366	-0.150	-0.150	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.035	-0.012	46.192	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	182	SER	0	0.041	-0.007	49.112	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.912	0.929	50.793	-5.735	-5.735	0.000	0.000	0.000	0.000
183	A	184	ALA	0	0.014	0.003	53.774	-0.115	-0.115	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.831	-0.890	52.586	5.951	5.951	0.000	0.000	0.000	0.000
185	A	186	TYR	0	0.055	0.026	53.193	-0.051	-0.051	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.797	-0.900	54.955	5.419	5.419	0.000	0.000	0.000	0.000
187	A	188	LYS	1	0.786	0.890	55.714	-5.858	-5.858	0.000	0.000	0.000	0.000
188	A	189	HIS	1	0.853	0.927	55.581	-5.737	-5.737	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.926	0.965	58.617	-5.024	-5.024	0.000	0.000	0.000	0.000
190	A	191	VAL	0	-0.022	-0.010	57.996	0.026	0.026	0.000	0.000	0.000	0.000
191	A	192	TYR	0	0.001	0.010	52.861	0.116	0.116	0.000	0.000	0.000	0.000
192	A	193	ALA	0	-0.002	-0.019	53.499	-0.057	-0.057	0.000	0.000	0.000	0.000
193	A	195	GLU	-1	-0.814	-0.887	49.450	6.124	6.124	0.000	0.000	0.000	0.000
194	A	196	VAL	0	0.046	0.025	45.047	0.149	0.149	0.000	0.000	0.000	0.000
195	A	197	THR	0	-0.009	-0.013	45.844	-0.208	-0.208	0.000	0.000	0.000	0.000
196	A	198	HIS	0	0.011	-0.016	40.759	0.000	0.000	0.000	0.000	0.000	0.000
197	A	199	GLN	0	0.057	0.027	41.775	-0.035	-0.035	0.000	0.000	0.000	0.000
198	A	200	GLY	0	-0.006	-0.005	44.797	-0.100	-0.100	0.000	0.000	0.000	0.000
199	A	201	LEU	0	-0.069	-0.036	46.911	-0.119	-0.119	0.000	0.000	0.000	0.000
200	A	202	SER	0	0.013	0.011	49.558	0.036	0.036	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.008	-0.009	52.291	-0.102	-0.102	0.000	0.000	0.000	0.000
202	A	204	PRO	0	-0.005	-0.003	50.405	0.035	0.035	0.000	0.000	0.000	0.000
203	A	205	VAL	0	-0.014	0.008	50.560	-0.145	-0.145	0.000	0.000	0.000	0.000
204	A	206	THR	0	0.004	-0.002	51.056	0.124	0.124	0.000	0.000	0.000	0.000
205	A	207	LYS	1	0.883	0.957	51.553	-6.060	-6.060	0.000	0.000	0.000	0.000
206	A	208	SER	0	0.019	-0.007	53.223	0.073	0.073	0.000	0.000	0.000	0.000
207	A	209	PHE	0	0.036	0.022	53.473	-0.057	-0.057	0.000	0.000	0.000	0.000
208	A	210	ASN	0	-0.035	-0.025	57.740	-0.115	-0.115	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.824	0.918	57.639	-5.425	-5.425	0.000	0.000	0.000	0.000
210	A	212	GLY	0	0.012	0.015	59.796	-0.123	-0.123	0.000	0.000	0.000	0.000

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