FMO DATABASE

FMODB ID: 2NY5R

Calculation Name: 2VH1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2VH1

Chain ID: A

ChEMBL ID:

UniProt ID: P06136

Base Structure: X-ray

Registration Date: 2023-09-24

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	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	203
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2137413.584449
FMO2-HF: Nuclear repulsion	2055640.017323
FMO2-HF: Total energy	-81773.567127
FMO2-MP2: Total energy	-82012.118677

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:58:SER)

Summations of interaction energy for fragment #1(A:58:SER)

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.
-11.267	-6.597	12.966	-8.165	-9.468	-0.015

Interaction energy analysis for fragmet #1(A:58:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.014

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	60	LEU	0	0.021	0.018	3.794	-1.248	1.907	-0.032	-1.762	-1.361	0.009
4	A	61	VAL	0	-0.043	-0.022	6.878	0.004	0.004	0.000	0.000	0.000	0.000
5	A	62	LEU	0	0.023	0.008	9.670	0.224	0.224	0.000	0.000	0.000	0.000
6	A	63	THR	0	-0.049	-0.043	12.952	-0.042	-0.042	0.000	0.000	0.000	0.000
7	A	64	GLY	0	0.025	0.017	16.091	0.052	0.052	0.000	0.000	0.000	0.000
8	A	65	GLU	-1	-0.912	-0.960	19.692	-0.228	-0.228	0.000	0.000	0.000	0.000
9	A	66	ARG	1	0.885	0.948	16.591	0.456	0.456	0.000	0.000	0.000	0.000
10	A	67	HIS	0	-0.034	-0.004	22.596	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	68	TYR	0	-0.002	-0.016	24.951	0.002	0.002	0.000	0.000	0.000	0.000
12	A	69	THR	0	-0.057	-0.027	18.432	0.017	0.017	0.000	0.000	0.000	0.000
13	A	70	ARG	1	0.866	0.917	19.842	0.124	0.124	0.000	0.000	0.000	0.000
14	A	71	ASN	0	0.028	-0.012	15.068	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	72	ASP	-1	-0.856	-0.934	15.078	-0.098	-0.098	0.000	0.000	0.000	0.000
16	A	73	ASP	-1	-0.740	-0.818	16.110	-0.058	-0.058	0.000	0.000	0.000	0.000
17	A	74	ILE	0	0.024	-0.002	11.899	0.048	0.048	0.000	0.000	0.000	0.000
18	A	75	ARG	1	0.925	0.964	9.566	0.477	0.477	0.000	0.000	0.000	0.000
19	A	76	GLN	0	0.005	-0.030	12.490	0.155	0.155	0.000	0.000	0.000	0.000
20	A	77	SER	0	-0.042	-0.009	14.414	0.064	0.064	0.000	0.000	0.000	0.000
21	A	78	ILE	0	-0.008	-0.014	8.093	0.067	0.067	0.000	0.000	0.000	0.000
22	A	79	LEU	0	-0.005	-0.006	10.411	0.127	0.127	0.000	0.000	0.000	0.000
23	A	80	ALA	0	-0.028	0.007	12.530	0.040	0.040	0.000	0.000	0.000	0.000
24	A	81	LEU	0	-0.059	-0.030	12.375	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	82	GLY	0	-0.009	0.007	12.552	0.076	0.076	0.000	0.000	0.000	0.000
26	A	83	GLU	-1	-0.900	-0.936	11.450	0.662	0.662	0.000	0.000	0.000	0.000
27	A	84	PRO	0	0.009	0.013	8.047	0.366	0.366	0.000	0.000	0.000	0.000
28	A	85	GLY	0	-0.007	-0.013	5.202	-0.135	-0.135	0.000	0.000	0.000	0.000
29	A	86	THR	0	0.010	0.002	5.483	1.394	1.450	-0.001	0.000	-0.055	0.000
30	A	87	PHE	0	0.010	-0.003	2.384	-0.103	-0.166	3.289	-0.908	-2.317	-0.008
31	A	88	MET	0	0.014	0.025	1.981	-2.865	-4.343	7.947	-3.154	-3.315	0.004
32	A	89	THR	0	-0.092	-0.055	5.209	-1.219	-1.176	-0.001	-0.001	-0.040	0.000
33	A	90	GLN	0	0.028	0.026	8.304	-0.660	-0.660	0.000	0.000	0.000	0.000
34	A	91	ASP	-1	-0.829	-0.916	10.523	0.612	0.612	0.000	0.000	0.000	0.000
35	A	92	VAL	0	-0.001	-0.016	11.159	-0.070	-0.070	0.000	0.000	0.000	0.000
36	A	93	ASN	0	0.031	0.012	13.474	-0.126	-0.126	0.000	0.000	0.000	0.000
37	A	94	ILE	0	0.020	0.022	15.465	-0.059	-0.059	0.000	0.000	0.000	0.000
38	A	95	ILE	0	-0.013	-0.016	10.034	-0.048	-0.048	0.000	0.000	0.000	0.000
39	A	96	GLN	0	-0.082	-0.037	14.348	-0.061	-0.061	0.000	0.000	0.000	0.000
40	A	97	THR	0	0.030	0.019	17.069	-0.040	-0.040	0.000	0.000	0.000	0.000
41	A	98	GLN	0	-0.025	-0.017	16.210	-0.062	-0.062	0.000	0.000	0.000	0.000
42	A	99	ILE	0	-0.017	-0.020	13.862	-0.044	-0.044	0.000	0.000	0.000	0.000
43	A	100	GLU	-1	-0.887	-0.945	18.096	0.085	0.085	0.000	0.000	0.000	0.000
44	A	101	GLN	0	-0.031	-0.019	21.489	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	102	ARG	1	0.881	0.957	18.193	-0.147	-0.147	0.000	0.000	0.000	0.000
46	A	103	LEU	0	-0.055	-0.029	18.198	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	104	PRO	0	0.081	0.054	22.482	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	105	TRP	0	-0.020	-0.025	21.957	0.005	0.005	0.000	0.000	0.000	0.000
49	A	106	ILE	0	-0.067	-0.038	20.561	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	107	LYS	1	0.966	0.993	23.685	0.069	0.069	0.000	0.000	0.000	0.000
51	A	108	GLN	0	-0.018	-0.014	22.413	0.014	0.014	0.000	0.000	0.000	0.000
52	A	109	VAL	0	0.021	0.012	16.774	-0.037	-0.037	0.000	0.000	0.000	0.000
53	A	110	SER	0	-0.076	-0.026	16.880	0.033	0.033	0.000	0.000	0.000	0.000
54	A	111	VAL	0	0.070	0.027	11.709	-0.062	-0.062	0.000	0.000	0.000	0.000
55	A	112	ARG	1	0.933	0.966	11.908	0.304	0.304	0.000	0.000	0.000	0.000
56	A	113	LYS	1	0.902	0.952	7.753	-1.897	-1.897	0.000	0.000	0.000	0.000
57	A	114	GLN	0	0.009	0.001	7.736	0.045	0.045	0.000	0.000	0.000	0.000
58	A	115	TRP	0	0.009	0.045	7.284	-0.196	-0.196	0.000	0.000	0.000	0.000
59	A	116	PRO	0	-0.015	-0.012	6.048	0.082	0.082	0.000	0.000	0.000	0.000
60	A	117	ASP	-1	-0.880	-0.967	2.385	-2.072	-1.172	1.304	-0.889	-1.315	-0.006
61	A	118	GLU	-1	-0.945	-0.983	2.874	-6.533	-4.540	0.461	-1.451	-1.003	-0.014
62	A	119	LEU	0	0.028	0.005	5.136	0.837	0.901	-0.001	0.000	-0.062	0.000
63	A	120	LYS	1	0.864	0.934	6.923	0.435	0.435	0.000	0.000	0.000	0.000
64	A	121	ILE	0	0.007	0.014	10.279	0.190	0.190	0.000	0.000	0.000	0.000
65	A	122	HIS	0	-0.009	0.009	12.885	-0.132	-0.132	0.000	0.000	0.000	0.000
66	A	123	LEU	0	-0.005	-0.005	16.288	0.062	0.062	0.000	0.000	0.000	0.000
67	A	124	VAL	0	0.020	-0.002	19.205	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	125	GLU	-1	-0.721	-0.841	22.922	-0.132	-0.132	0.000	0.000	0.000	0.000
69	A	126	TYR	0	-0.001	0.009	25.124	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	127	VAL	0	0.015	0.002	28.691	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	128	PRO	0	-0.056	-0.015	31.110	0.008	0.008	0.000	0.000	0.000	0.000
72	A	129	ILE	0	-0.038	-0.036	34.056	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	130	ALA	0	-0.024	-0.018	37.557	0.000	0.000	0.000	0.000	0.000	0.000
74	A	131	ARG	1	0.913	0.969	35.984	0.051	0.051	0.000	0.000	0.000	0.000
75	A	132	TRP	0	0.018	-0.003	37.721	0.000	0.000	0.000	0.000	0.000	0.000
76	A	133	ASN	0	0.039	0.019	39.008	0.001	0.001	0.000	0.000	0.000	0.000
77	A	134	ASP	-1	-0.886	-0.955	40.039	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	135	GLN	0	-0.054	-0.029	35.865	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	136	HIS	0	0.001	0.016	34.000	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	137	MET	0	-0.069	-0.016	33.050	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	138	VAL	0	0.032	0.019	35.090	0.006	0.006	0.000	0.000	0.000	0.000
82	A	139	ASP	-1	-0.738	-0.852	32.638	-0.044	-0.044	0.000	0.000	0.000	0.000
83	A	140	ALA	0	-0.014	-0.005	35.118	0.005	0.005	0.000	0.000	0.000	0.000
84	A	141	GLU	-1	-0.903	-0.968	34.008	-0.049	-0.049	0.000	0.000	0.000	0.000
85	A	142	GLY	0	-0.064	-0.023	36.940	0.006	0.006	0.000	0.000	0.000	0.000
86	A	143	ASN	0	-0.091	-0.051	32.652	0.014	0.014	0.000	0.000	0.000	0.000
87	A	144	THR	0	0.017	0.003	34.190	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	145	PHE	0	-0.003	-0.006	29.368	0.003	0.003	0.000	0.000	0.000	0.000
89	A	146	SER	0	0.017	0.009	29.869	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	147	VAL	0	0.045	0.003	28.027	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	148	PRO	0	0.007	0.022	26.255	0.002	0.002	0.000	0.000	0.000	0.000
92	A	149	PRO	0	0.081	0.041	29.548	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	150	GLU	-1	-0.912	-0.978	28.950	-0.047	-0.047	0.000	0.000	0.000	0.000
94	A	151	ARG	1	0.716	0.849	22.130	0.079	0.079	0.000	0.000	0.000	0.000
95	A	152	THR	0	0.043	0.008	29.531	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	153	SER	0	-0.010	-0.002	32.570	0.000	0.000	0.000	0.000	0.000	0.000
97	A	154	LYS	1	0.935	0.967	34.962	0.091	0.091	0.000	0.000	0.000	0.000
98	A	155	GLN	0	0.047	0.040	32.596	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	156	VAL	0	-0.020	-0.018	36.925	0.007	0.007	0.000	0.000	0.000	0.000
100	A	157	LEU	0	-0.017	-0.003	35.764	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	158	PRO	0	0.016	0.024	40.428	0.003	0.003	0.000	0.000	0.000	0.000
102	A	159	MET	0	0.006	0.007	41.641	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	160	LEU	0	-0.024	-0.007	41.901	0.001	0.001	0.000	0.000	0.000	0.000
104	A	161	TYR	0	-0.042	-0.036	43.048	0.001	0.001	0.000	0.000	0.000	0.000
105	A	162	GLY	0	-0.006	-0.013	44.905	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	163	PRO	0	-0.065	-0.013	44.800	0.002	0.002	0.000	0.000	0.000	0.000
107	A	164	GLU	-1	-0.906	-0.960	39.585	0.024	0.024	0.000	0.000	0.000	0.000
108	A	165	GLY	0	0.077	0.047	41.012	0.002	0.002	0.000	0.000	0.000	0.000
109	A	166	SER	0	-0.063	-0.049	42.041	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	167	ALA	0	0.039	0.027	39.564	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	168	ASN	0	0.075	0.013	40.282	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	169	GLU	-1	-0.816	-0.863	42.294	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	170	VAL	0	0.000	-0.016	44.441	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	171	LEU	0	0.003	0.018	39.925	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	172	GLN	0	0.010	-0.005	43.121	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	173	GLY	0	0.027	0.030	46.419	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	174	TYR	0	-0.003	-0.013	43.809	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	175	ARG	1	0.876	0.937	39.908	0.036	0.036	0.000	0.000	0.000	0.000
119	A	176	GLU	-1	-0.940	-0.963	47.170	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	177	MET	0	-0.036	-0.032	50.789	0.000	0.000	0.000	0.000	0.000	0.000
121	A	178	GLY	0	0.031	0.003	49.213	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	179	GLN	0	-0.047	-0.023	47.426	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	180	MET	0	-0.061	-0.014	51.284	0.000	0.000	0.000	0.000	0.000	0.000
124	A	181	LEU	0	0.003	0.000	53.024	0.000	0.000	0.000	0.000	0.000	0.000
125	A	182	ALA	0	0.024	-0.001	50.998	0.000	0.000	0.000	0.000	0.000	0.000
126	A	183	LYS	1	0.886	0.957	53.097	0.036	0.036	0.000	0.000	0.000	0.000
127	A	184	ASP	-1	-0.876	-0.929	55.697	-0.032	-0.032	0.000	0.000	0.000	0.000
128	A	185	ARG	1	0.933	0.952	55.245	0.034	0.034	0.000	0.000	0.000	0.000
129	A	186	PHE	0	-0.079	-0.024	54.538	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	187	THR	0	0.009	0.006	48.593	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	188	LEU	0	-0.042	-0.016	48.357	0.002	0.002	0.000	0.000	0.000	0.000
132	A	189	LYS	1	0.931	0.968	47.099	0.038	0.038	0.000	0.000	0.000	0.000
133	A	190	GLU	-1	-0.899	-0.958	46.396	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	191	ALA	0	-0.011	-0.012	47.264	0.001	0.001	0.000	0.000	0.000	0.000
135	A	192	ALA	0	0.012	0.017	47.394	0.001	0.001	0.000	0.000	0.000	0.000
136	A	193	MET	0	-0.011	0.017	48.345	0.000	0.000	0.000	0.000	0.000	0.000
137	A	194	THR	0	-0.128	-0.084	49.391	0.002	0.002	0.000	0.000	0.000	0.000
138	A	195	ALA	0	0.130	0.045	50.811	0.000	0.000	0.000	0.000	0.000	0.000
139	A	196	ARG	1	0.972	0.987	51.748	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	197	ARG	1	0.839	0.894	48.428	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	198	SER	0	-0.047	-0.028	54.272	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	199	TRP	0	0.060	0.029	48.686	0.000	0.000	0.000	0.000	0.000	0.000
143	A	200	GLN	0	-0.042	-0.030	53.098	0.001	0.001	0.000	0.000	0.000	0.000
144	A	201	LEU	0	0.013	0.012	51.571	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	202	THR	0	0.016	0.024	50.602	0.002	0.002	0.000	0.000	0.000	0.000
146	A	203	LEU	0	0.010	0.004	51.237	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	204	ASN	0	0.050	0.023	51.759	0.000	0.000	0.000	0.000	0.000	0.000
148	A	205	ASN	0	-0.027	-0.022	52.284	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	206	ASP	-1	-0.895	-0.941	52.863	-0.025	-0.025	0.000	0.000	0.000	0.000
150	A	207	ILE	0	-0.089	-0.044	54.851	0.002	0.002	0.000	0.000	0.000	0.000
151	A	208	LYS	1	0.979	1.001	53.324	0.018	0.018	0.000	0.000	0.000	0.000
152	A	209	LEU	0	0.008	0.001	56.161	0.001	0.001	0.000	0.000	0.000	0.000
153	A	210	ASN	0	-0.019	-0.025	56.898	0.001	0.001	0.000	0.000	0.000	0.000
154	A	211	LEU	0	0.062	0.028	55.811	0.000	0.000	0.000	0.000	0.000	0.000
155	A	212	GLY	0	0.018	0.016	58.396	0.001	0.001	0.000	0.000	0.000	0.000
156	A	213	ARG	1	0.914	0.947	57.670	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	214	GLY	0	-0.025	-0.007	59.111	0.001	0.001	0.000	0.000	0.000	0.000
158	A	215	ASP	-1	-0.842	-0.911	59.588	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	216	THR	0	-0.016	-0.023	55.690	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	217	MET	0	0.069	0.046	53.927	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	218	LYS	1	0.992	0.989	58.658	0.011	0.011	0.000	0.000	0.000	0.000
162	A	219	ARG	1	0.850	0.937	61.142	0.008	0.008	0.000	0.000	0.000	0.000
163	A	220	LEU	0	0.008	0.005	55.420	0.000	0.000	0.000	0.000	0.000	0.000
164	A	221	ALA	0	0.054	0.027	59.694	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	222	ARG	1	0.964	0.971	61.731	0.013	0.013	0.000	0.000	0.000	0.000
166	A	223	PHE	0	-0.018	-0.014	58.814	0.000	0.000	0.000	0.000	0.000	0.000
167	A	224	VAL	0	0.006	0.000	59.197	0.000	0.000	0.000	0.000	0.000	0.000
168	A	225	GLU	-1	-0.955	-0.960	62.019	-0.021	-0.021	0.000	0.000	0.000	0.000
169	A	226	LEU	0	-0.036	-0.027	65.635	0.000	0.000	0.000	0.000	0.000	0.000
170	A	227	TYR	0	-0.023	-0.002	61.241	0.000	0.000	0.000	0.000	0.000	0.000
171	A	228	PRO	0	-0.013	-0.009	64.165	0.000	0.000	0.000	0.000	0.000	0.000
172	A	229	VAL	0	0.048	0.009	66.027	0.000	0.000	0.000	0.000	0.000	0.000
173	A	230	LEU	0	0.020	0.014	66.614	0.000	0.000	0.000	0.000	0.000	0.000
174	A	231	GLN	0	-0.010	0.000	63.342	0.000	0.000	0.000	0.000	0.000	0.000
175	A	232	GLN	0	-0.007	-0.008	66.170	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	233	GLN	0	0.007	0.015	69.216	0.000	0.000	0.000	0.000	0.000	0.000
177	A	234	ALA	0	0.004	0.007	66.611	0.000	0.000	0.000	0.000	0.000	0.000
178	A	235	GLN	0	-0.028	-0.012	65.226	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	236	THR	0	-0.045	-0.030	68.331	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	237	ASP	-1	-0.914	-0.943	71.420	-0.019	-0.019	0.000	0.000	0.000	0.000
181	A	238	GLY	0	-0.034	-0.013	68.792	0.001	0.001	0.000	0.000	0.000	0.000
182	A	239	LYS	1	0.850	0.929	66.726	0.019	0.019	0.000	0.000	0.000	0.000
183	A	240	ARG	1	0.955	0.968	58.636	0.023	0.023	0.000	0.000	0.000	0.000
184	A	241	ILE	0	0.034	0.009	62.386	0.001	0.001	0.000	0.000	0.000	0.000
185	A	242	SER	0	-0.071	-0.039	60.161	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	243	TYR	0	0.013	0.007	59.390	0.000	0.000	0.000	0.000	0.000	0.000
187	A	244	VAL	0	0.027	0.013	60.833	0.000	0.000	0.000	0.000	0.000	0.000
188	A	245	ASP	-1	-0.781	-0.876	61.291	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	246	LEU	0	-0.027	-0.007	61.476	0.000	0.000	0.000	0.000	0.000	0.000
190	A	247	ARG	1	0.870	0.921	60.700	0.006	0.006	0.000	0.000	0.000	0.000
191	A	248	TYR	0	-0.044	-0.037	63.134	0.001	0.001	0.000	0.000	0.000	0.000
192	A	249	ASP	-1	-0.847	-0.911	66.486	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	250	SER	0	-0.107	-0.067	68.665	0.001	0.001	0.000	0.000	0.000	0.000
194	A	251	GLY	0	0.025	0.011	69.866	0.000	0.000	0.000	0.000	0.000	0.000
195	A	252	ALA	0	-0.013	0.000	67.466	0.000	0.000	0.000	0.000	0.000	0.000
196	A	253	ALA	0	-0.008	0.015	66.832	0.000	0.000	0.000	0.000	0.000	0.000
197	A	254	VAL	0	0.019	-0.004	65.769	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	255	GLY	0	0.009	0.018	65.000	0.001	0.001	0.000	0.000	0.000	0.000
199	A	256	TRP	0	0.006	-0.001	64.505	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	257	ALA	0	-0.018	-0.011	62.534	0.001	0.001	0.000	0.000	0.000	0.000
201	A	258	PRO	0	0.022	0.003	63.903	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	259	LEU	0	-0.003	0.006	62.750	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	260	PRO	0	0.011	0.017	58.736	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:58:SER)