FMO DATABASE

FMODB ID: 7MJGK

Calculation Name: 1B6D-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B6D

Chain ID: B

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2177679.548981
FMO2-HF: Nuclear repulsion	2096876.053679
FMO2-HF: Total energy	-80803.495302
FMO2-MP2: Total energy	-81039.69141

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:ASP)

Summations of interaction energy for fragment #1(B: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.
-4.405	1.239	2.365	-3.262	-4.745	0.033

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.876 / q_NPA : -0.952

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	-0.062	-0.017	3.430	-7.078	-4.474	0.056	-1.108	-1.552	0.005
4	B	4	MET	0	0.003	0.014	5.229	-3.072	-3.009	-0.001	-0.006	-0.056	0.000
5	B	5	THR	0	-0.005	-0.011	8.508	-0.332	-0.332	0.000	0.000	0.000	0.000
6	B	6	GLN	0	0.035	-0.007	11.805	0.529	0.529	0.000	0.000	0.000	0.000
7	B	7	SER	0	-0.039	0.003	15.080	-0.384	-0.384	0.000	0.000	0.000	0.000
8	B	8	PRO	0	0.042	0.024	18.704	-0.219	-0.219	0.000	0.000	0.000	0.000
9	B	9	SER	0	0.067	0.036	18.755	0.210	0.210	0.000	0.000	0.000	0.000
10	B	10	SER	0	-0.030	-0.025	19.786	0.093	0.093	0.000	0.000	0.000	0.000
11	B	11	LEU	0	0.018	0.019	23.265	-0.126	-0.126	0.000	0.000	0.000	0.000
12	B	12	SER	0	0.036	0.017	26.421	-0.151	-0.151	0.000	0.000	0.000	0.000
13	B	13	ALA	0	0.009	0.010	29.910	-0.119	-0.119	0.000	0.000	0.000	0.000
14	B	14	SER	0	0.005	-0.001	31.768	-0.046	-0.046	0.000	0.000	0.000	0.000
15	B	15	VAL	0	-0.015	-0.011	34.566	0.159	0.159	0.000	0.000	0.000	0.000
16	B	16	GLY	0	0.031	0.020	35.231	-0.260	-0.260	0.000	0.000	0.000	0.000
17	B	17	ASP	-1	-0.781	-0.883	32.364	9.028	9.028	0.000	0.000	0.000	0.000
18	B	18	ARG	1	0.932	0.982	29.878	-9.621	-9.621	0.000	0.000	0.000	0.000
19	B	19	VAL	0	-0.005	0.006	25.776	0.103	0.103	0.000	0.000	0.000	0.000
20	B	20	THR	0	-0.019	-0.023	24.048	-0.098	-0.098	0.000	0.000	0.000	0.000
21	B	21	ILE	0	-0.048	-0.017	19.031	-0.026	-0.026	0.000	0.000	0.000	0.000
22	B	22	THR	0	0.000	-0.006	18.708	0.010	0.010	0.000	0.000	0.000	0.000
23	B	23	CYS	0	-0.005	-0.006	12.889	0.314	0.314	0.000	0.000	0.000	0.000
24	B	24	GLN	0	0.004	0.028	12.998	-0.452	-0.452	0.000	0.000	0.000	0.000
25	B	25	ALA	0	0.045	0.021	8.812	1.543	1.543	0.000	0.000	0.000	0.000
26	B	26	SER	0	-0.043	-0.013	4.851	-1.880	-1.807	-0.001	-0.023	-0.048	0.000
27	B	27	GLN	0	-0.013	-0.010	5.475	1.599	1.599	0.000	0.000	0.000	0.000
28	B	28	ASP	-1	-0.874	-0.938	9.091	18.603	18.603	0.000	0.000	0.000	0.000
29	B	29	ILE	0	0.007	0.007	8.826	1.788	1.788	0.000	0.000	0.000	0.000
30	B	30	SER	0	-0.028	-0.018	11.521	-1.085	-1.085	0.000	0.000	0.000	0.000
31	B	31	SER	0	0.050	0.018	15.340	-0.359	-0.359	0.000	0.000	0.000	0.000
32	B	32	TYR	0	-0.041	-0.004	12.595	-1.141	-1.141	0.000	0.000	0.000	0.000
33	B	33	LEU	0	0.011	-0.002	11.845	1.904	1.904	0.000	0.000	0.000	0.000
34	B	34	ASN	0	-0.024	-0.005	13.847	-2.436	-2.436	0.000	0.000	0.000	0.000
35	B	35	TRP	0	0.040	0.008	15.151	0.892	0.892	0.000	0.000	0.000	0.000
36	B	36	TYR	0	-0.015	-0.029	14.680	-1.291	-1.291	0.000	0.000	0.000	0.000
37	B	37	GLN	0	0.009	0.015	19.148	-0.211	-0.211	0.000	0.000	0.000	0.000
38	B	38	GLN	0	-0.002	0.004	19.737	0.425	0.425	0.000	0.000	0.000	0.000
39	B	39	LYS	1	0.870	0.931	22.414	-11.050	-11.050	0.000	0.000	0.000	0.000
40	B	40	PRO	0	0.042	0.001	25.279	0.272	0.272	0.000	0.000	0.000	0.000
41	B	41	GLY	0	0.043	0.035	25.440	-0.417	-0.417	0.000	0.000	0.000	0.000
42	B	42	LYS	1	0.843	0.921	24.913	-11.381	-11.381	0.000	0.000	0.000	0.000
43	B	43	ALA	0	0.072	0.040	21.850	0.533	0.533	0.000	0.000	0.000	0.000
44	B	44	PRO	0	-0.001	-0.009	17.721	-0.604	-0.604	0.000	0.000	0.000	0.000
45	B	45	LYS	1	0.894	0.960	20.683	-12.103	-12.103	0.000	0.000	0.000	0.000
46	B	46	LEU	0	0.019	0.019	17.971	0.121	0.121	0.000	0.000	0.000	0.000
47	B	47	LEU	0	-0.066	-0.042	20.844	-0.821	-0.821	0.000	0.000	0.000	0.000
48	B	48	ILE	0	-0.001	0.007	20.653	-0.641	-0.641	0.000	0.000	0.000	0.000
49	B	49	HIS	0	0.041	0.034	17.337	0.643	0.643	0.000	0.000	0.000	0.000
50	B	50	ALA	0	0.031	0.011	17.920	-0.625	-0.625	0.000	0.000	0.000	0.000
51	B	51	ALA	0	0.040	0.026	17.612	-0.676	-0.676	0.000	0.000	0.000	0.000
52	B	52	SER	0	-0.051	-0.039	18.808	-0.179	-0.179	0.000	0.000	0.000	0.000
53	B	53	SER	0	-0.028	-0.009	22.073	-0.810	-0.810	0.000	0.000	0.000	0.000
54	B	54	LEU	0	-0.041	-0.021	23.376	0.401	0.401	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.873	-0.948	22.963	12.586	12.586	0.000	0.000	0.000	0.000
56	B	56	THR	0	-0.020	-0.013	25.722	-0.575	-0.575	0.000	0.000	0.000	0.000
57	B	57	GLY	0	-0.002	0.001	29.118	-0.044	-0.044	0.000	0.000	0.000	0.000
58	B	58	VAL	0	-0.091	-0.034	26.149	-0.143	-0.143	0.000	0.000	0.000	0.000
59	B	59	PRO	0	0.023	0.002	29.421	-0.121	-0.121	0.000	0.000	0.000	0.000
60	B	60	SER	0	0.047	0.016	30.082	0.174	0.174	0.000	0.000	0.000	0.000
61	B	61	ARG	1	0.732	0.841	30.407	-9.767	-9.767	0.000	0.000	0.000	0.000
62	B	62	PHE	0	-0.012	-0.005	25.880	0.121	0.121	0.000	0.000	0.000	0.000
63	B	63	SER	0	-0.013	-0.001	26.084	-0.328	-0.328	0.000	0.000	0.000	0.000
64	B	64	GLY	0	0.029	0.005	22.026	0.262	0.262	0.000	0.000	0.000	0.000
65	B	65	SER	0	-0.038	-0.030	21.209	-0.721	-0.721	0.000	0.000	0.000	0.000
66	B	66	GLY	0	0.048	0.018	18.869	0.451	0.451	0.000	0.000	0.000	0.000
67	B	67	SER	0	-0.013	-0.012	17.728	-0.282	-0.282	0.000	0.000	0.000	0.000
68	B	68	GLY	0	-0.005	0.020	14.919	-0.338	-0.338	0.000	0.000	0.000	0.000
69	B	69	THR	0	0.005	-0.016	12.327	1.175	1.175	0.000	0.000	0.000	0.000
70	B	70	ASP	-1	-0.851	-0.906	13.643	18.210	18.210	0.000	0.000	0.000	0.000
71	B	71	PHE	0	-0.004	-0.006	13.430	-0.947	-0.947	0.000	0.000	0.000	0.000
72	B	72	SER	0	-0.029	-0.016	17.648	-0.072	-0.072	0.000	0.000	0.000	0.000
73	B	73	PHE	0	0.006	0.006	20.160	-0.129	-0.129	0.000	0.000	0.000	0.000
74	B	74	THR	0	-0.032	-0.021	21.812	-0.368	-0.368	0.000	0.000	0.000	0.000
75	B	75	ILE	0	-0.009	0.011	25.514	-0.024	-0.024	0.000	0.000	0.000	0.000
76	B	76	SER	0	-0.036	-0.052	28.318	-0.243	-0.243	0.000	0.000	0.000	0.000
77	B	77	SER	0	-0.004	-0.004	31.518	-0.266	-0.266	0.000	0.000	0.000	0.000
78	B	78	LEU	0	-0.070	-0.014	29.339	0.082	0.082	0.000	0.000	0.000	0.000
79	B	79	GLN	0	0.043	0.010	32.034	-0.455	-0.455	0.000	0.000	0.000	0.000
80	B	80	PRO	0	0.042	-0.004	32.571	0.265	0.265	0.000	0.000	0.000	0.000
81	B	81	GLU	-1	-0.827	-0.878	31.908	9.257	9.257	0.000	0.000	0.000	0.000
82	B	82	ASP	-1	-0.766	-0.865	28.628	10.660	10.660	0.000	0.000	0.000	0.000
83	B	83	LEU	0	-0.048	0.008	27.578	0.420	0.420	0.000	0.000	0.000	0.000
84	B	84	ALA	0	-0.038	-0.025	24.483	-0.091	-0.091	0.000	0.000	0.000	0.000
85	B	85	THR	0	0.004	0.010	19.141	-0.279	-0.279	0.000	0.000	0.000	0.000
86	B	86	TYR	0	-0.005	-0.015	19.868	-0.116	-0.116	0.000	0.000	0.000	0.000
87	B	87	TYR	0	-0.019	-0.020	14.417	0.197	0.197	0.000	0.000	0.000	0.000
88	B	89	GLN	0	0.020	0.012	10.323	-1.365	-1.365	0.000	0.000	0.000	0.000
89	B	90	GLN	0	0.026	0.010	5.039	-5.587	-5.587	0.000	0.000	0.000	0.000
90	B	91	TYR	0	-0.074	-0.069	9.450	1.042	1.042	0.000	0.000	0.000	0.000
91	B	92	ASP	-1	-0.856	-0.920	8.634	26.462	26.462	0.000	0.000	0.000	0.000
92	B	93	SER	0	-0.001	-0.004	6.801	-0.668	-0.668	0.000	0.000	0.000	0.000
93	B	94	LEU	0	-0.031	-0.002	6.479	1.045	1.045	0.000	0.000	0.000	0.000
94	B	95	PRO	0	0.001	0.009	2.471	-5.412	-2.694	2.312	-2.095	-2.935	0.028
95	B	96	LEU	0	-0.051	-0.024	5.246	-5.866	-5.879	-0.001	-0.002	0.017	0.000
96	B	97	THR	0	0.002	0.004	3.680	-2.606	-2.407	0.000	-0.028	-0.171	0.000
97	B	98	PHE	0	0.012	-0.002	6.522	-3.577	-3.577	0.000	0.000	0.000	0.000
98	B	99	GLY	0	0.048	0.022	8.725	2.199	2.199	0.000	0.000	0.000	0.000
99	B	100	GLY	0	-0.049	-0.027	10.989	-0.685	-0.685	0.000	0.000	0.000	0.000
100	B	101	GLY	0	-0.024	-0.006	13.047	-0.933	-0.933	0.000	0.000	0.000	0.000
101	B	102	THR	0	-0.023	-0.030	16.237	0.012	0.012	0.000	0.000	0.000	0.000
102	B	103	LYS	1	0.811	0.908	19.658	-11.943	-11.943	0.000	0.000	0.000	0.000
103	B	104	VAL	0	0.033	0.026	22.833	-0.298	-0.298	0.000	0.000	0.000	0.000
104	B	105	GLU	-1	-0.796	-0.874	25.914	10.923	10.923	0.000	0.000	0.000	0.000
105	B	106	ILE	0	0.045	0.023	29.127	-0.085	-0.085	0.000	0.000	0.000	0.000
106	B	107	LYS	1	0.819	0.891	32.713	-9.199	-9.199	0.000	0.000	0.000	0.000
107	B	108	ARG	1	0.831	0.921	34.228	-9.000	-9.000	0.000	0.000	0.000	0.000
108	B	109	THR	0	0.003	-0.009	37.420	0.034	0.034	0.000	0.000	0.000	0.000
109	B	110	VAL	0	-0.016	0.016	35.537	0.154	0.154	0.000	0.000	0.000	0.000
110	B	111	ALA	0	-0.016	0.001	36.108	-0.240	-0.240	0.000	0.000	0.000	0.000
111	B	112	ALA	0	0.030	0.009	35.342	0.294	0.294	0.000	0.000	0.000	0.000
112	B	113	PRO	0	-0.003	0.012	32.369	-0.106	-0.106	0.000	0.000	0.000	0.000
113	B	114	SER	0	-0.011	-0.001	35.010	-0.156	-0.156	0.000	0.000	0.000	0.000
114	B	115	VAL	0	0.013	0.007	33.113	0.175	0.175	0.000	0.000	0.000	0.000
115	B	116	PHE	0	-0.043	-0.028	34.601	-0.352	-0.352	0.000	0.000	0.000	0.000
116	B	117	ILE	0	-0.024	-0.018	32.926	0.281	0.281	0.000	0.000	0.000	0.000
117	B	118	PHE	0	-0.003	-0.002	33.571	-0.338	-0.338	0.000	0.000	0.000	0.000
118	B	119	PRO	0	0.022	0.022	33.588	0.324	0.324	0.000	0.000	0.000	0.000
119	B	120	PRO	0	-0.019	-0.004	32.408	0.007	0.007	0.000	0.000	0.000	0.000
120	B	121	SER	0	0.032	0.008	34.250	-0.167	-0.167	0.000	0.000	0.000	0.000
121	B	122	ASP	-1	-0.845	-0.934	36.388	8.080	8.080	0.000	0.000	0.000	0.000
122	B	123	GLU	-1	-0.791	-0.881	37.932	8.145	8.145	0.000	0.000	0.000	0.000
123	B	124	GLN	0	-0.009	0.016	30.183	0.524	0.524	0.000	0.000	0.000	0.000
124	B	125	LEU	0	0.010	-0.001	33.500	0.223	0.223	0.000	0.000	0.000	0.000
125	B	126	LYS	1	0.786	0.877	35.267	-8.012	-8.012	0.000	0.000	0.000	0.000
126	B	127	SER	0	-0.043	-0.020	32.389	-0.021	-0.021	0.000	0.000	0.000	0.000
127	B	128	GLY	0	0.000	0.001	31.652	0.356	0.356	0.000	0.000	0.000	0.000
128	B	129	THR	0	-0.051	-0.023	27.527	0.400	0.400	0.000	0.000	0.000	0.000
129	B	130	ALA	0	-0.008	-0.017	29.292	-0.378	-0.378	0.000	0.000	0.000	0.000
130	B	131	SER	0	0.014	0.009	27.594	0.454	0.454	0.000	0.000	0.000	0.000
131	B	132	VAL	0	-0.045	-0.009	28.907	-0.425	-0.425	0.000	0.000	0.000	0.000
132	B	133	VAL	0	0.013	0.008	28.779	0.391	0.391	0.000	0.000	0.000	0.000
133	B	134	CYS	0	-0.051	-0.013	29.256	-0.063	-0.063	0.000	0.000	0.000	0.000
134	B	135	LEU	0	-0.005	0.006	29.380	0.338	0.338	0.000	0.000	0.000	0.000
135	B	136	LEU	0	0.031	0.021	28.737	-0.415	-0.415	0.000	0.000	0.000	0.000
136	B	137	ASN	0	-0.015	-0.032	31.643	0.355	0.355	0.000	0.000	0.000	0.000
137	B	138	ASN	0	0.020	0.027	34.275	-0.156	-0.156	0.000	0.000	0.000	0.000
138	B	139	PHE	0	-0.007	0.003	28.024	-0.205	-0.205	0.000	0.000	0.000	0.000
139	B	140	TYR	0	0.006	-0.012	31.087	0.287	0.287	0.000	0.000	0.000	0.000
140	B	141	PRO	0	0.024	0.011	29.546	-0.303	-0.303	0.000	0.000	0.000	0.000
141	B	142	ARG	1	0.857	0.882	22.503	-12.764	-12.764	0.000	0.000	0.000	0.000
142	B	143	GLU	-1	-0.980	-0.978	25.876	11.424	11.424	0.000	0.000	0.000	0.000
143	B	144	ALA	0	0.013	0.000	25.961	-0.513	-0.513	0.000	0.000	0.000	0.000
144	B	145	LYS	1	0.829	0.915	24.654	-10.349	-10.349	0.000	0.000	0.000	0.000
145	B	146	VAL	0	0.026	0.013	25.318	-0.586	-0.586	0.000	0.000	0.000	0.000
146	B	147	GLN	0	-0.011	-0.016	24.537	0.155	0.155	0.000	0.000	0.000	0.000
147	B	148	TRP	0	0.003	0.000	25.003	-0.741	-0.741	0.000	0.000	0.000	0.000
148	B	149	LYS	1	0.871	0.925	27.774	-9.514	-9.514	0.000	0.000	0.000	0.000
149	B	150	VAL	0	0.003	-0.001	29.619	-0.183	-0.183	0.000	0.000	0.000	0.000
150	B	151	ASP	-1	-0.803	-0.901	31.978	8.733	8.733	0.000	0.000	0.000	0.000
151	B	152	ASN	0	-0.045	-0.030	33.860	0.016	0.016	0.000	0.000	0.000	0.000
152	B	153	ALA	0	0.046	0.042	29.992	0.075	0.075	0.000	0.000	0.000	0.000
153	B	154	LEU	0	-0.011	-0.004	25.253	0.057	0.057	0.000	0.000	0.000	0.000
154	B	155	GLN	0	-0.047	-0.020	25.039	0.407	0.407	0.000	0.000	0.000	0.000
155	B	156	SER	0	0.001	-0.007	20.042	0.320	0.320	0.000	0.000	0.000	0.000
156	B	157	GLY	0	0.022	0.011	17.629	-0.083	-0.083	0.000	0.000	0.000	0.000
157	B	158	ASN	0	0.005	0.000	18.584	0.578	0.578	0.000	0.000	0.000	0.000
158	B	159	SER	0	0.032	0.008	20.600	-0.629	-0.629	0.000	0.000	0.000	0.000
159	B	160	GLN	0	-0.054	-0.020	16.551	1.299	1.299	0.000	0.000	0.000	0.000
160	B	161	GLU	-1	-0.813	-0.890	20.207	12.191	12.191	0.000	0.000	0.000	0.000
161	B	162	SER	0	-0.015	-0.013	20.945	0.579	0.579	0.000	0.000	0.000	0.000
162	B	163	VAL	0	-0.009	0.002	23.082	-0.621	-0.621	0.000	0.000	0.000	0.000
163	B	164	THR	0	-0.010	0.006	24.695	0.336	0.336	0.000	0.000	0.000	0.000
164	B	165	GLU	-1	-0.813	-0.899	24.818	12.044	12.044	0.000	0.000	0.000	0.000
165	B	166	GLN	0	0.004	0.002	27.112	-0.318	-0.318	0.000	0.000	0.000	0.000
166	B	167	ASP	-1	-0.841	-0.928	30.519	10.056	10.056	0.000	0.000	0.000	0.000
167	B	168	SER	0	-0.008	0.000	31.955	-0.281	-0.281	0.000	0.000	0.000	0.000
168	B	169	LYS	1	0.804	0.893	29.422	-10.369	-10.369	0.000	0.000	0.000	0.000
169	B	170	ASP	-1	-0.912	-0.946	33.391	8.423	8.423	0.000	0.000	0.000	0.000
170	B	171	SER	0	0.010	0.000	34.272	-0.265	-0.265	0.000	0.000	0.000	0.000
171	B	172	THR	0	-0.084	-0.054	33.727	0.023	0.023	0.000	0.000	0.000	0.000
172	B	173	TYR	0	-0.052	-0.037	27.504	0.333	0.333	0.000	0.000	0.000	0.000
173	B	174	SER	0	0.034	0.008	30.041	-0.395	-0.395	0.000	0.000	0.000	0.000
174	B	175	LEU	0	-0.031	-0.003	24.799	0.303	0.303	0.000	0.000	0.000	0.000
175	B	176	SER	0	0.023	0.016	26.582	-0.496	-0.496	0.000	0.000	0.000	0.000
176	B	177	SER	0	-0.011	-0.031	24.607	0.518	0.518	0.000	0.000	0.000	0.000
177	B	178	THR	0	0.003	-0.008	24.384	-0.762	-0.762	0.000	0.000	0.000	0.000
178	B	179	LEU	0	-0.001	0.015	23.987	0.601	0.601	0.000	0.000	0.000	0.000
179	B	180	THR	0	0.005	-0.013	23.833	-0.428	-0.428	0.000	0.000	0.000	0.000
180	B	181	LEU	0	-0.036	-0.009	24.693	0.342	0.342	0.000	0.000	0.000	0.000
181	B	182	SER	0	0.045	-0.009	27.149	-0.264	-0.264	0.000	0.000	0.000	0.000
182	B	183	LYS	1	0.859	0.907	28.956	-8.761	-8.761	0.000	0.000	0.000	0.000
183	B	184	ALA	0	0.052	0.019	32.266	-0.232	-0.232	0.000	0.000	0.000	0.000
184	B	185	ASP	-1	-0.833	-0.877	28.808	10.678	10.678	0.000	0.000	0.000	0.000
185	B	186	TYR	0	0.028	0.014	31.204	-0.140	-0.140	0.000	0.000	0.000	0.000
186	B	187	GLU	-1	-0.822	-0.902	32.684	8.299	8.299	0.000	0.000	0.000	0.000
187	B	188	LYS	1	0.855	0.927	30.919	-10.311	-10.311	0.000	0.000	0.000	0.000
188	B	189	HIS	1	0.841	0.942	30.699	-9.854	-9.854	0.000	0.000	0.000	0.000
189	B	190	LYS	1	0.920	0.955	35.808	-8.033	-8.033	0.000	0.000	0.000	0.000
190	B	191	VAL	0	-0.009	-0.001	36.735	-0.127	-0.127	0.000	0.000	0.000	0.000
191	B	192	TYR	0	0.004	-0.004	31.075	0.376	0.376	0.000	0.000	0.000	0.000
192	B	193	ALA	0	0.018	-0.007	32.762	-0.263	-0.263	0.000	0.000	0.000	0.000
193	B	195	GLU	-1	-0.838	-0.902	30.501	9.555	9.555	0.000	0.000	0.000	0.000
194	B	196	VAL	0	0.029	0.006	29.718	0.419	0.419	0.000	0.000	0.000	0.000
195	B	197	THR	0	0.004	0.000	29.501	-0.264	-0.264	0.000	0.000	0.000	0.000
196	B	198	HIS	0	0.064	0.013	29.734	0.126	0.126	0.000	0.000	0.000	0.000
197	B	199	GLN	0	0.042	0.019	31.722	-0.166	-0.166	0.000	0.000	0.000	0.000
198	B	200	GLY	0	0.016	0.012	33.666	-0.243	-0.243	0.000	0.000	0.000	0.000
199	B	201	LEU	0	-0.085	-0.034	34.003	-0.228	-0.228	0.000	0.000	0.000	0.000
200	B	202	SER	0	0.014	0.004	36.617	0.087	0.087	0.000	0.000	0.000	0.000
201	B	203	SER	0	-0.023	-0.021	37.252	-0.127	-0.127	0.000	0.000	0.000	0.000
202	B	204	PRO	0	-0.020	-0.006	32.834	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	205	VAL	0	0.038	0.032	34.753	-0.204	-0.204	0.000	0.000	0.000	0.000
204	B	206	THR	0	-0.013	-0.004	34.525	0.343	0.343	0.000	0.000	0.000	0.000
205	B	207	LYS	1	0.918	0.973	34.964	-8.407	-8.407	0.000	0.000	0.000	0.000
206	B	208	SER	0	0.020	-0.007	35.079	0.262	0.262	0.000	0.000	0.000	0.000
207	B	209	PHE	0	-0.026	-0.003	34.003	-0.204	-0.204	0.000	0.000	0.000	0.000
208	B	210	ASN	0	0.046	0.011	37.827	0.263	0.263	0.000	0.000	0.000	0.000
209	B	211	ARG	1	0.820	0.915	36.794	-8.343	-8.343	0.000	0.000	0.000	0.000
210	B	212	GLY	0	0.006	0.005	39.307	-0.127	-0.127	0.000	0.000	0.000	0.000

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