FMO DATABASE

FMODB ID: 9MYG2

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:

Apendix: None

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2177599.491455
FMO2-HF: Nuclear repulsion	2096798.141765
FMO2-HF: Total energy	-80801.34969
FMO2-MP2: Total energy	-81037.573594

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.
8.035	11.828	0.57	-1.593	-2.769	0.006

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 : -0.955 / q_NPA : -0.983

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	-0.037	-0.032	3.414	-3.201	-1.307	0.039	-0.772	-1.161	0.002
4	B	4	MET	0	0.000	0.009	5.344	-3.549	-3.526	-0.001	-0.003	-0.018	0.000
5	B	5	THR	0	0.006	-0.004	8.521	0.384	0.384	0.000	0.000	0.000	0.000
6	B	6	GLN	0	-0.004	-0.029	11.696	0.066	0.066	0.000	0.000	0.000	0.000
7	B	7	SER	0	-0.055	0.012	14.894	-0.449	-0.449	0.000	0.000	0.000	0.000
8	B	8	PRO	0	0.049	0.013	18.497	-0.232	-0.232	0.000	0.000	0.000	0.000
9	B	9	SER	0	0.083	0.032	18.775	0.192	0.192	0.000	0.000	0.000	0.000
10	B	10	SER	0	-0.026	-0.028	19.872	0.103	0.103	0.000	0.000	0.000	0.000
11	B	11	LEU	0	0.007	0.019	23.304	-0.103	-0.103	0.000	0.000	0.000	0.000
12	B	12	SER	0	0.034	0.017	26.383	-0.141	-0.141	0.000	0.000	0.000	0.000
13	B	13	ALA	0	-0.041	-0.042	29.965	-0.093	-0.093	0.000	0.000	0.000	0.000
14	B	14	SER	0	-0.013	-0.018	31.938	-0.086	-0.086	0.000	0.000	0.000	0.000
15	B	15	VAL	0	-0.004	-0.016	34.724	0.109	0.109	0.000	0.000	0.000	0.000
16	B	16	GLY	0	0.000	0.000	35.165	-0.214	-0.214	0.000	0.000	0.000	0.000
17	B	17	ASP	-1	-0.856	-0.913	32.644	8.867	8.867	0.000	0.000	0.000	0.000
18	B	18	ARG	1	0.950	0.989	29.969	-9.618	-9.618	0.000	0.000	0.000	0.000
19	B	19	VAL	0	-0.042	-0.028	25.633	0.061	0.061	0.000	0.000	0.000	0.000
20	B	20	THR	0	0.003	-0.010	23.549	-0.126	-0.126	0.000	0.000	0.000	0.000
21	B	21	ILE	0	-0.061	-0.001	18.553	0.016	0.016	0.000	0.000	0.000	0.000
22	B	22	THR	0	-0.008	-0.014	18.222	0.014	0.014	0.000	0.000	0.000	0.000
23	B	23	CYS	0	0.002	0.000	12.942	0.251	0.251	0.000	0.000	0.000	0.000
24	B	24	GLN	0	0.049	0.047	12.870	-0.308	-0.308	0.000	0.000	0.000	0.000
25	B	25	ALA	0	0.025	0.011	8.856	1.575	1.575	0.000	0.000	0.000	0.000
26	B	26	SER	0	-0.031	-0.008	5.636	-0.637	-0.637	0.000	0.000	0.000	0.000
27	B	27	GLN	0	-0.007	-0.016	4.735	2.815	2.771	-0.001	-0.013	0.058	0.000
28	B	28	ASP	-1	-0.877	-0.945	9.028	18.760	18.760	0.000	0.000	0.000	0.000
29	B	29	ILE	0	0.006	0.009	8.581	1.231	1.231	0.000	0.000	0.000	0.000
30	B	30	SER	0	-0.017	-0.005	11.325	-0.906	-0.906	0.000	0.000	0.000	0.000
31	B	31	SER	0	0.026	-0.005	15.045	0.233	0.233	0.000	0.000	0.000	0.000
32	B	32	TYR	0	-0.030	-0.001	11.896	-1.197	-1.197	0.000	0.000	0.000	0.000
33	B	33	LEU	0	0.042	0.004	11.850	1.903	1.903	0.000	0.000	0.000	0.000
34	B	34	ASN	0	-0.027	0.010	13.593	-2.736	-2.736	0.000	0.000	0.000	0.000
35	B	35	TRP	0	0.021	0.006	15.264	1.122	1.122	0.000	0.000	0.000	0.000
36	B	36	TYR	0	-0.022	-0.024	14.624	-1.285	-1.285	0.000	0.000	0.000	0.000
37	B	37	GLN	0	-0.016	-0.004	18.958	-0.155	-0.155	0.000	0.000	0.000	0.000
38	B	38	GLN	0	-0.006	-0.023	19.747	0.416	0.416	0.000	0.000	0.000	0.000
39	B	39	LYS	1	0.898	0.964	22.363	-10.852	-10.852	0.000	0.000	0.000	0.000
40	B	40	PRO	0	0.053	0.007	24.986	0.317	0.317	0.000	0.000	0.000	0.000
41	B	41	GLY	0	0.048	0.028	25.349	-0.404	-0.404	0.000	0.000	0.000	0.000
42	B	42	LYS	1	0.862	0.941	25.120	-11.215	-11.215	0.000	0.000	0.000	0.000
43	B	43	ALA	0	0.052	0.032	22.083	0.523	0.523	0.000	0.000	0.000	0.000
44	B	44	PRO	0	0.005	-0.007	17.828	-0.557	-0.557	0.000	0.000	0.000	0.000
45	B	45	LYS	1	0.962	0.993	20.733	-11.932	-11.932	0.000	0.000	0.000	0.000
46	B	46	LEU	0	0.011	0.007	17.872	0.163	0.163	0.000	0.000	0.000	0.000
47	B	47	LEU	0	-0.070	-0.036	20.970	-0.743	-0.743	0.000	0.000	0.000	0.000
48	B	48	ILE	0	-0.003	0.006	19.846	-0.581	-0.581	0.000	0.000	0.000	0.000
49	B	49	HIS	0	0.021	0.009	17.088	0.639	0.639	0.000	0.000	0.000	0.000
50	B	50	ALA	0	0.033	0.014	17.382	-0.676	-0.676	0.000	0.000	0.000	0.000
51	B	51	ALA	0	0.003	0.000	17.571	-0.573	-0.573	0.000	0.000	0.000	0.000
52	B	52	SER	0	-0.090	-0.055	18.630	-0.448	-0.448	0.000	0.000	0.000	0.000
53	B	53	SER	0	0.013	0.021	21.750	-0.782	-0.782	0.000	0.000	0.000	0.000
54	B	54	LEU	0	-0.033	-0.019	23.017	0.439	0.439	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.902	-0.949	22.605	12.581	12.581	0.000	0.000	0.000	0.000
56	B	56	THR	0	-0.029	-0.022	25.409	-0.495	-0.495	0.000	0.000	0.000	0.000
57	B	57	GLY	0	0.023	0.004	28.959	0.080	0.080	0.000	0.000	0.000	0.000
58	B	58	VAL	0	-0.092	-0.023	25.799	-0.161	-0.161	0.000	0.000	0.000	0.000
59	B	59	PRO	0	0.020	-0.005	29.113	-0.177	-0.177	0.000	0.000	0.000	0.000
60	B	60	SER	0	0.075	0.019	29.854	0.196	0.196	0.000	0.000	0.000	0.000
61	B	61	ARG	1	0.749	0.885	30.205	-9.648	-9.648	0.000	0.000	0.000	0.000
62	B	62	PHE	0	-0.006	0.005	25.712	0.108	0.108	0.000	0.000	0.000	0.000
63	B	63	SER	0	-0.008	0.002	25.843	-0.148	-0.148	0.000	0.000	0.000	0.000
64	B	64	GLY	0	0.063	0.023	21.991	0.346	0.346	0.000	0.000	0.000	0.000
65	B	65	SER	0	-0.053	-0.033	21.349	-0.719	-0.719	0.000	0.000	0.000	0.000
66	B	66	GLY	0	0.047	0.013	19.065	0.487	0.487	0.000	0.000	0.000	0.000
67	B	67	SER	0	-0.049	-0.030	17.380	0.063	0.063	0.000	0.000	0.000	0.000
68	B	68	GLY	0	0.055	0.050	14.732	-0.379	-0.379	0.000	0.000	0.000	0.000
69	B	69	THR	0	0.006	0.011	11.709	1.282	1.282	0.000	0.000	0.000	0.000
70	B	70	ASP	-1	-0.919	-0.941	13.979	17.147	17.147	0.000	0.000	0.000	0.000
71	B	71	PHE	0	-0.009	-0.007	13.002	-0.880	-0.880	0.000	0.000	0.000	0.000
72	B	72	SER	0	-0.037	-0.034	17.524	-0.184	-0.184	0.000	0.000	0.000	0.000
73	B	73	PHE	0	-0.006	0.007	20.081	-0.133	-0.133	0.000	0.000	0.000	0.000
74	B	74	THR	0	-0.005	-0.018	21.953	-0.269	-0.269	0.000	0.000	0.000	0.000
75	B	75	ILE	0	0.000	0.021	25.646	-0.049	-0.049	0.000	0.000	0.000	0.000
76	B	76	SER	0	-0.049	-0.056	28.337	-0.188	-0.188	0.000	0.000	0.000	0.000
77	B	77	SER	0	0.007	0.004	31.732	-0.210	-0.210	0.000	0.000	0.000	0.000
78	B	78	LEU	0	-0.025	-0.007	29.764	0.076	0.076	0.000	0.000	0.000	0.000
79	B	79	GLN	0	0.056	0.037	31.922	-0.412	-0.412	0.000	0.000	0.000	0.000
80	B	80	PRO	0	0.046	0.003	32.286	0.307	0.307	0.000	0.000	0.000	0.000
81	B	81	GLU	-1	-0.936	-0.970	32.240	9.273	9.273	0.000	0.000	0.000	0.000
82	B	82	ASP	-1	-0.759	-0.879	28.411	10.447	10.447	0.000	0.000	0.000	0.000
83	B	83	LEU	0	-0.060	-0.003	27.537	0.393	0.393	0.000	0.000	0.000	0.000
84	B	84	ALA	0	-0.038	-0.033	24.780	-0.088	-0.088	0.000	0.000	0.000	0.000
85	B	85	THR	0	0.010	0.017	19.182	-0.290	-0.290	0.000	0.000	0.000	0.000
86	B	86	TYR	0	0.000	-0.002	19.717	-0.141	-0.141	0.000	0.000	0.000	0.000
87	B	87	TYR	0	-0.011	0.021	14.300	0.270	0.270	0.000	0.000	0.000	0.000
88	B	89	GLN	0	0.047	0.011	10.237	-0.845	-0.845	0.000	0.000	0.000	0.000
89	B	90	GLN	0	0.045	0.034	4.817	-5.294	-5.294	0.000	0.000	0.000	0.000
90	B	91	TYR	0	-0.042	-0.048	8.744	1.480	1.480	0.000	0.000	0.000	0.000
91	B	92	ASP	-1	-0.876	-0.934	7.979	24.881	24.881	0.000	0.000	0.000	0.000
92	B	93	SER	0	0.006	-0.007	5.787	-0.492	-0.492	0.000	0.000	0.000	0.000
93	B	94	LEU	0	-0.062	-0.006	5.906	1.368	1.368	0.000	0.000	0.000	0.000
94	B	95	PRO	0	-0.001	-0.001	2.468	-0.341	1.290	0.531	-0.757	-1.405	0.004
95	B	96	LEU	0	-0.024	-0.018	5.647	-3.530	-3.530	0.000	0.000	0.000	0.000
96	B	97	THR	0	0.034	0.016	3.509	-3.035	-2.746	0.002	-0.048	-0.243	0.000
97	B	98	PHE	0	0.001	0.001	6.570	-3.806	-3.806	0.000	0.000	0.000	0.000
98	B	99	GLY	0	0.023	0.014	9.159	1.660	1.660	0.000	0.000	0.000	0.000
99	B	100	GLY	0	-0.027	-0.026	11.050	-0.518	-0.518	0.000	0.000	0.000	0.000
100	B	101	GLY	0	0.010	0.006	13.307	-0.750	-0.750	0.000	0.000	0.000	0.000
101	B	102	THR	0	-0.041	-0.034	16.376	0.008	0.008	0.000	0.000	0.000	0.000
102	B	103	LYS	1	0.867	0.938	19.704	-11.980	-11.980	0.000	0.000	0.000	0.000
103	B	104	VAL	0	0.034	0.021	22.844	-0.228	-0.228	0.000	0.000	0.000	0.000
104	B	105	GLU	-1	-0.871	-0.943	25.808	10.883	10.883	0.000	0.000	0.000	0.000
105	B	106	ILE	0	0.052	0.037	29.068	-0.081	-0.081	0.000	0.000	0.000	0.000
106	B	107	LYS	1	0.893	0.967	32.730	-9.164	-9.164	0.000	0.000	0.000	0.000
107	B	108	ARG	1	0.869	0.915	34.468	-9.019	-9.019	0.000	0.000	0.000	0.000
108	B	109	THR	0	0.011	0.003	37.279	0.018	0.018	0.000	0.000	0.000	0.000
109	B	110	VAL	0	-0.014	0.004	35.495	0.162	0.162	0.000	0.000	0.000	0.000
110	B	111	ALA	0	-0.007	0.006	36.069	-0.236	-0.236	0.000	0.000	0.000	0.000
111	B	112	ALA	0	0.030	0.001	35.469	0.299	0.299	0.000	0.000	0.000	0.000
112	B	113	PRO	0	-0.004	0.019	33.068	-0.116	-0.116	0.000	0.000	0.000	0.000
113	B	114	SER	0	-0.005	0.007	35.452	-0.171	-0.171	0.000	0.000	0.000	0.000
114	B	115	VAL	0	0.020	-0.010	34.081	0.145	0.145	0.000	0.000	0.000	0.000
115	B	116	PHE	0	-0.051	-0.031	35.075	-0.356	-0.356	0.000	0.000	0.000	0.000
116	B	117	ILE	0	-0.016	-0.012	33.731	0.287	0.287	0.000	0.000	0.000	0.000
117	B	118	PHE	0	-0.024	-0.016	33.893	-0.320	-0.320	0.000	0.000	0.000	0.000
118	B	119	PRO	0	0.019	0.013	33.967	0.334	0.334	0.000	0.000	0.000	0.000
119	B	120	PRO	0	-0.012	-0.005	33.032	-0.031	-0.031	0.000	0.000	0.000	0.000
120	B	121	SER	0	0.044	0.021	34.929	-0.174	-0.174	0.000	0.000	0.000	0.000
121	B	122	ASP	-1	-0.857	-0.951	36.701	8.105	8.105	0.000	0.000	0.000	0.000
122	B	123	GLU	-1	-0.924	-0.968	37.672	8.287	8.287	0.000	0.000	0.000	0.000
123	B	124	GLN	0	-0.001	0.001	30.932	0.412	0.412	0.000	0.000	0.000	0.000
124	B	125	LEU	0	0.014	0.003	33.565	0.256	0.256	0.000	0.000	0.000	0.000
125	B	126	LYS	1	0.939	0.984	35.257	-8.065	-8.065	0.000	0.000	0.000	0.000
126	B	127	SER	0	-0.046	-0.028	31.698	0.018	0.018	0.000	0.000	0.000	0.000
127	B	128	GLY	0	-0.012	0.008	31.697	0.279	0.279	0.000	0.000	0.000	0.000
128	B	129	THR	0	-0.051	-0.028	27.163	0.427	0.427	0.000	0.000	0.000	0.000
129	B	130	ALA	0	0.002	-0.007	29.432	-0.422	-0.422	0.000	0.000	0.000	0.000
130	B	131	SER	0	0.004	0.019	28.028	0.528	0.528	0.000	0.000	0.000	0.000
131	B	132	VAL	0	-0.051	-0.016	29.438	-0.440	-0.440	0.000	0.000	0.000	0.000
132	B	133	VAL	0	0.027	0.013	29.444	0.382	0.382	0.000	0.000	0.000	0.000
133	B	134	CYS	0	-0.048	-0.019	29.872	-0.083	-0.083	0.000	0.000	0.000	0.000
134	B	135	LEU	0	-0.022	0.003	30.115	0.310	0.310	0.000	0.000	0.000	0.000
135	B	136	LEU	0	0.021	0.022	29.007	-0.355	-0.355	0.000	0.000	0.000	0.000
136	B	137	ASN	0	-0.003	-0.027	32.133	0.316	0.316	0.000	0.000	0.000	0.000
137	B	138	ASN	0	0.036	0.036	34.566	-0.072	-0.072	0.000	0.000	0.000	0.000
138	B	139	PHE	0	-0.006	0.013	28.222	-0.222	-0.222	0.000	0.000	0.000	0.000
139	B	140	TYR	0	0.007	-0.011	31.549	0.242	0.242	0.000	0.000	0.000	0.000
140	B	141	PRO	0	0.019	0.008	29.560	-0.309	-0.309	0.000	0.000	0.000	0.000
141	B	142	ARG	1	0.953	0.972	21.297	-13.442	-13.442	0.000	0.000	0.000	0.000
142	B	143	GLU	-1	-0.979	-0.973	25.371	11.583	11.583	0.000	0.000	0.000	0.000
143	B	144	ALA	0	0.017	0.005	25.966	-0.546	-0.546	0.000	0.000	0.000	0.000
144	B	145	LYS	1	0.909	0.961	25.159	-10.993	-10.993	0.000	0.000	0.000	0.000
145	B	146	VAL	0	0.029	0.019	25.773	-0.562	-0.562	0.000	0.000	0.000	0.000
146	B	147	GLN	0	0.025	0.018	25.572	0.242	0.242	0.000	0.000	0.000	0.000
147	B	148	TRP	0	-0.001	-0.015	25.990	-0.706	-0.706	0.000	0.000	0.000	0.000
148	B	149	LYS	1	0.932	0.955	28.704	-9.405	-9.405	0.000	0.000	0.000	0.000
149	B	150	VAL	0	-0.018	-0.008	30.214	-0.250	-0.250	0.000	0.000	0.000	0.000
150	B	151	ASP	-1	-0.825	-0.924	32.657	8.756	8.756	0.000	0.000	0.000	0.000
151	B	152	ASN	0	-0.059	-0.035	34.941	-0.045	-0.045	0.000	0.000	0.000	0.000
152	B	153	ALA	0	0.039	0.041	30.513	0.020	0.020	0.000	0.000	0.000	0.000
153	B	154	LEU	0	0.007	-0.004	26.322	0.024	0.024	0.000	0.000	0.000	0.000
154	B	155	GLN	0	-0.065	-0.014	25.711	0.444	0.444	0.000	0.000	0.000	0.000
155	B	156	SER	0	0.011	-0.010	20.569	0.242	0.242	0.000	0.000	0.000	0.000
156	B	157	GLY	0	0.023	0.018	18.665	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	158	ASN	0	0.004	0.003	19.527	0.503	0.503	0.000	0.000	0.000	0.000
158	B	159	SER	0	0.018	-0.002	21.131	-0.606	-0.606	0.000	0.000	0.000	0.000
159	B	160	GLN	0	-0.019	-0.012	16.935	0.811	0.811	0.000	0.000	0.000	0.000
160	B	161	GLU	-1	-0.883	-0.952	20.590	12.839	12.839	0.000	0.000	0.000	0.000
161	B	162	SER	0	-0.014	0.000	20.993	0.646	0.646	0.000	0.000	0.000	0.000
162	B	163	VAL	0	-0.036	-0.024	22.983	-0.649	-0.649	0.000	0.000	0.000	0.000
163	B	164	THR	0	-0.023	0.000	24.831	0.227	0.227	0.000	0.000	0.000	0.000
164	B	165	GLU	-1	-0.945	-0.968	24.999	12.107	12.107	0.000	0.000	0.000	0.000
165	B	166	GLN	0	0.012	-0.021	27.120	-0.360	-0.360	0.000	0.000	0.000	0.000
166	B	167	ASP	-1	-0.899	-0.944	29.739	10.387	10.387	0.000	0.000	0.000	0.000
167	B	168	SER	0	-0.066	-0.052	31.892	-0.247	-0.247	0.000	0.000	0.000	0.000
168	B	169	LYS	1	0.920	0.956	29.562	-10.032	-10.032	0.000	0.000	0.000	0.000
169	B	170	ASP	-1	-0.936	-0.960	33.292	8.313	8.313	0.000	0.000	0.000	0.000
170	B	171	SER	0	0.033	0.028	33.650	-0.172	-0.172	0.000	0.000	0.000	0.000
171	B	172	THR	0	-0.091	-0.041	33.487	-0.012	-0.012	0.000	0.000	0.000	0.000
172	B	173	TYR	0	0.010	0.004	26.818	0.357	0.357	0.000	0.000	0.000	0.000
173	B	174	SER	0	0.016	-0.005	29.807	-0.471	-0.471	0.000	0.000	0.000	0.000
174	B	175	LEU	0	-0.021	0.006	25.042	0.282	0.282	0.000	0.000	0.000	0.000
175	B	176	SER	0	0.032	0.019	26.652	-0.569	-0.569	0.000	0.000	0.000	0.000
176	B	177	SER	0	0.063	0.054	25.028	0.500	0.500	0.000	0.000	0.000	0.000
177	B	178	THR	0	-0.013	-0.017	24.637	-0.757	-0.757	0.000	0.000	0.000	0.000
178	B	179	LEU	0	-0.005	0.018	24.297	0.626	0.626	0.000	0.000	0.000	0.000
179	B	180	THR	0	-0.022	-0.016	24.020	-0.520	-0.520	0.000	0.000	0.000	0.000
180	B	181	LEU	0	-0.018	-0.011	25.252	0.308	0.308	0.000	0.000	0.000	0.000
181	B	182	SER	0	0.041	0.016	27.647	-0.312	-0.312	0.000	0.000	0.000	0.000
182	B	183	LYS	1	0.950	0.976	29.091	-9.064	-9.064	0.000	0.000	0.000	0.000
183	B	184	ALA	0	0.019	-0.002	32.488	-0.207	-0.207	0.000	0.000	0.000	0.000
184	B	185	ASP	-1	-0.857	-0.928	28.555	10.993	10.993	0.000	0.000	0.000	0.000
185	B	186	TYR	0	0.004	-0.002	31.846	-0.301	-0.301	0.000	0.000	0.000	0.000
186	B	187	GLU	-1	-0.916	-0.960	33.315	8.381	8.381	0.000	0.000	0.000	0.000
187	B	188	LYS	1	0.900	0.956	31.715	-10.337	-10.337	0.000	0.000	0.000	0.000
188	B	189	HIS	1	0.855	0.935	31.568	-9.871	-9.871	0.000	0.000	0.000	0.000
189	B	190	LYS	1	0.891	0.928	36.455	-8.198	-8.198	0.000	0.000	0.000	0.000
190	B	191	VAL	0	0.028	0.023	37.475	-0.032	-0.032	0.000	0.000	0.000	0.000
191	B	192	TYR	0	-0.003	0.004	31.891	0.389	0.389	0.000	0.000	0.000	0.000
192	B	193	ALA	0	0.012	-0.023	33.756	-0.241	-0.241	0.000	0.000	0.000	0.000
193	B	195	GLU	-1	-0.948	-0.980	31.258	9.515	9.515	0.000	0.000	0.000	0.000
194	B	196	VAL	0	0.027	0.017	30.462	0.380	0.380	0.000	0.000	0.000	0.000
195	B	197	THR	0	0.002	-0.008	29.562	-0.362	-0.362	0.000	0.000	0.000	0.000
196	B	198	HIS	0	0.021	-0.028	30.282	0.076	0.076	0.000	0.000	0.000	0.000
197	B	199	GLN	0	0.036	0.021	32.075	0.018	0.018	0.000	0.000	0.000	0.000
198	B	200	GLY	0	0.005	-0.004	34.145	-0.258	-0.258	0.000	0.000	0.000	0.000
199	B	201	LEU	0	-0.088	-0.034	34.562	-0.250	-0.250	0.000	0.000	0.000	0.000
200	B	202	SER	0	0.012	0.009	37.042	0.059	0.059	0.000	0.000	0.000	0.000
201	B	203	SER	0	-0.018	-0.019	37.825	-0.063	-0.063	0.000	0.000	0.000	0.000
202	B	204	PRO	0	0.017	0.013	33.695	-0.034	-0.034	0.000	0.000	0.000	0.000
203	B	205	VAL	0	0.023	0.025	35.302	-0.237	-0.237	0.000	0.000	0.000	0.000
204	B	206	THR	0	0.002	-0.004	35.224	0.356	0.356	0.000	0.000	0.000	0.000
205	B	207	LYS	1	0.923	0.973	35.583	-8.450	-8.450	0.000	0.000	0.000	0.000
206	B	208	SER	0	-0.029	-0.021	35.835	0.232	0.232	0.000	0.000	0.000	0.000
207	B	209	PHE	0	-0.007	0.009	34.546	-0.176	-0.176	0.000	0.000	0.000	0.000
208	B	210	ASN	0	0.045	0.018	38.588	0.315	0.315	0.000	0.000	0.000	0.000
209	B	211	ARG	1	0.886	0.953	37.337	-8.470	-8.470	0.000	0.000	0.000	0.000
210	B	212	GLY	0	0.000	0.022	40.121	-0.205	-0.205	0.000	0.000	0.000	0.000

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