FMO DATABASE

FMODB ID: KGY83

Calculation Name: 2FY8-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FY8

Chain ID: H

ChEMBL ID:

UniProt ID: O27564

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:

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	222
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2433075.376538
FMO2-HF: Nuclear repulsion	2346591.906096
FMO2-HF: Total energy	-86483.470442
FMO2-MP2: Total energy	-86735.16099

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(H:115:SER)

Summations of interaction energy for fragment #1(H:115: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.
-7.617	-2.184	2.989	-4.022	-4.399	-0.022

Interaction energy analysis for fragmet #1(H:115:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / 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	H	117	HIS	0	0.018	0.010	2.405	-5.098	-1.621	2.851	-3.037	-3.291	-0.015
4	H	118	VAL	0	0.010	0.018	4.652	-1.195	-1.168	-0.001	-0.005	-0.020	0.000
5	H	119	VAL	0	-0.003	0.005	7.187	0.170	0.170	0.000	0.000	0.000	0.000
6	H	120	ILE	0	0.020	0.017	9.541	0.013	0.013	0.000	0.000	0.000	0.000
7	H	121	CYS	0	-0.062	-0.031	13.279	-0.001	-0.001	0.000	0.000	0.000	0.000
8	H	122	GLY	0	0.057	0.019	15.826	0.015	0.015	0.000	0.000	0.000	0.000
9	H	123	TRP	0	-0.028	-0.034	18.595	0.008	0.008	0.000	0.000	0.000	0.000
10	H	124	SER	0	0.033	-0.030	21.119	0.004	0.004	0.000	0.000	0.000	0.000
11	H	125	GLU	-1	-0.934	-0.986	22.894	0.002	0.002	0.000	0.000	0.000	0.000
12	H	126	SER	0	0.002	-0.005	21.504	0.014	0.014	0.000	0.000	0.000	0.000
13	H	127	THR	0	-0.019	-0.008	17.462	0.000	0.000	0.000	0.000	0.000	0.000
14	H	128	LEU	0	-0.071	-0.033	19.193	0.014	0.014	0.000	0.000	0.000	0.000
15	H	129	GLU	-1	-0.890	-0.945	21.150	0.056	0.056	0.000	0.000	0.000	0.000
16	H	130	CYS	0	-0.002	-0.013	16.117	0.005	0.005	0.000	0.000	0.000	0.000
17	H	131	LEU	0	-0.022	-0.016	14.807	0.017	0.017	0.000	0.000	0.000	0.000
18	H	132	ARG	1	0.897	0.954	17.278	-0.038	-0.038	0.000	0.000	0.000	0.000
19	H	133	GLU	-1	-0.843	-0.918	17.827	0.118	0.118	0.000	0.000	0.000	0.000
20	H	134	LEU	0	-0.038	-0.009	12.138	0.031	0.031	0.000	0.000	0.000	0.000
21	H	135	ARG	1	0.936	0.970	13.894	-0.104	-0.104	0.000	0.000	0.000	0.000
22	H	136	GLY	0	-0.043	-0.017	14.416	0.009	0.009	0.000	0.000	0.000	0.000
23	H	137	SER	0	-0.068	-0.054	9.079	0.045	0.045	0.000	0.000	0.000	0.000
24	H	138	GLU	-1	-0.983	-0.974	6.765	1.861	1.861	0.000	0.000	0.000	0.000
25	H	139	VAL	0	0.031	0.021	8.158	-0.039	-0.039	0.000	0.000	0.000	0.000
26	H	140	PHE	0	0.002	-0.007	6.874	0.000	0.000	0.000	0.000	0.000	0.000
27	H	141	VAL	0	0.005	0.002	11.002	-0.073	-0.073	0.000	0.000	0.000	0.000
28	H	142	LEU	0	-0.028	0.001	14.097	0.024	0.024	0.000	0.000	0.000	0.000
29	H	143	ALA	0	-0.007	-0.015	15.666	-0.003	-0.003	0.000	0.000	0.000	0.000
30	H	144	GLU	-1	-0.848	-0.919	19.462	-0.091	-0.091	0.000	0.000	0.000	0.000
31	H	145	ASP	-1	-0.840	-0.927	22.710	-0.024	-0.024	0.000	0.000	0.000	0.000
32	H	146	GLU	-1	-0.781	-0.895	23.479	-0.018	-0.018	0.000	0.000	0.000	0.000
33	H	147	ASN	0	-0.084	-0.035	24.404	0.014	0.014	0.000	0.000	0.000	0.000
34	H	148	VAL	0	0.000	-0.001	20.470	0.012	0.012	0.000	0.000	0.000	0.000
35	H	149	ARG	1	0.898	0.962	19.926	0.011	0.011	0.000	0.000	0.000	0.000
36	H	150	LYS	1	0.895	0.941	21.367	0.005	0.005	0.000	0.000	0.000	0.000
37	H	151	LYS	1	0.910	0.953	22.728	0.015	0.015	0.000	0.000	0.000	0.000
38	H	152	VAL	0	0.059	0.035	16.679	0.008	0.008	0.000	0.000	0.000	0.000
39	H	153	LEU	0	0.003	0.003	18.319	0.016	0.016	0.000	0.000	0.000	0.000
40	H	154	ARG	1	0.867	0.943	19.966	-0.035	-0.035	0.000	0.000	0.000	0.000
41	H	155	SER	0	-0.006	-0.010	18.955	0.004	0.004	0.000	0.000	0.000	0.000
42	H	156	GLY	0	-0.066	-0.014	17.802	0.008	0.008	0.000	0.000	0.000	0.000
43	H	157	ALA	0	0.020	0.024	13.938	0.042	0.042	0.000	0.000	0.000	0.000
44	H	158	ASN	0	-0.010	-0.009	11.863	0.011	0.011	0.000	0.000	0.000	0.000
45	H	159	PHE	0	0.031	-0.006	14.043	-0.034	-0.034	0.000	0.000	0.000	0.000
46	H	160	VAL	0	-0.040	-0.021	12.606	0.017	0.017	0.000	0.000	0.000	0.000
47	H	161	HIS	0	-0.042	-0.018	15.921	-0.018	-0.018	0.000	0.000	0.000	0.000
48	H	162	GLY	0	0.013	-0.018	18.428	-0.008	-0.008	0.000	0.000	0.000	0.000
49	H	163	ASP	-1	-0.798	-0.867	19.364	-0.139	-0.139	0.000	0.000	0.000	0.000
50	H	164	PRO	0	0.000	-0.031	17.105	-0.024	-0.024	0.000	0.000	0.000	0.000
51	H	165	THR	0	-0.023	-0.021	18.040	-0.026	-0.026	0.000	0.000	0.000	0.000
52	H	166	ARG	1	0.902	0.962	19.577	0.151	0.151	0.000	0.000	0.000	0.000
53	H	167	VAL	0	0.017	-0.004	16.162	-0.008	-0.008	0.000	0.000	0.000	0.000
54	H	168	SER	0	0.028	0.001	15.773	-0.027	-0.027	0.000	0.000	0.000	0.000
55	H	169	ASP	-1	-0.858	-0.929	15.861	-0.175	-0.175	0.000	0.000	0.000	0.000
56	H	170	LEU	0	0.000	-0.001	13.317	-0.013	-0.013	0.000	0.000	0.000	0.000
57	H	171	GLU	-1	-0.942	-0.983	11.554	-0.497	-0.497	0.000	0.000	0.000	0.000
58	H	172	LYS	1	0.843	0.935	11.000	0.093	0.093	0.000	0.000	0.000	0.000
59	H	173	ALA	0	-0.039	-0.008	11.072	0.044	0.044	0.000	0.000	0.000	0.000
60	H	174	ASN	0	-0.035	-0.005	6.017	-0.049	-0.049	0.000	0.000	0.000	0.000
61	H	175	VAL	0	0.071	0.034	6.146	-0.559	-0.559	0.000	0.000	0.000	0.000
62	H	176	ARG	1	0.899	0.960	7.396	0.511	0.511	0.000	0.000	0.000	0.000
63	H	177	GLY	0	0.012	0.006	3.642	0.057	0.186	0.003	-0.047	-0.085	0.000
64	H	178	ALA	0	-0.053	-0.007	3.138	-2.871	-1.290	0.137	-0.889	-0.829	-0.007
65	H	179	ARG	1	0.956	0.976	4.231	0.266	0.485	-0.001	-0.044	-0.174	0.000
66	H	180	ALA	0	-0.034	-0.026	5.418	0.588	0.588	0.000	0.000	0.000	0.000
67	H	181	VAL	0	0.009	0.002	8.331	-0.127	-0.127	0.000	0.000	0.000	0.000
68	H	182	ILE	0	-0.010	-0.005	10.701	0.079	0.079	0.000	0.000	0.000	0.000
69	H	183	VAL	0	-0.010	-0.014	13.995	-0.003	-0.003	0.000	0.000	0.000	0.000
70	H	184	ASN	0	0.030	0.050	16.881	0.031	0.031	0.000	0.000	0.000	0.000
71	H	185	LEU	0	-0.016	-0.006	19.281	0.007	0.007	0.000	0.000	0.000	0.000
72	H	186	GLU	-1	-0.930	-0.958	22.288	-0.056	-0.056	0.000	0.000	0.000	0.000
73	H	187	SER	0	0.010	0.004	25.608	0.008	0.008	0.000	0.000	0.000	0.000
74	H	188	ASP	-1	-0.684	-0.835	25.305	-0.091	-0.091	0.000	0.000	0.000	0.000
75	H	189	SER	0	-0.044	-0.018	25.185	-0.011	-0.011	0.000	0.000	0.000	0.000
76	H	190	GLU	-1	-0.845	-0.914	23.845	-0.104	-0.104	0.000	0.000	0.000	0.000
77	H	191	THR	0	0.013	0.011	20.301	-0.022	-0.022	0.000	0.000	0.000	0.000
78	H	192	ILE	0	0.005	-0.018	20.638	-0.023	-0.023	0.000	0.000	0.000	0.000
79	H	193	HIS	0	-0.051	-0.015	21.614	-0.025	-0.025	0.000	0.000	0.000	0.000
80	H	194	CYS	0	0.006	0.001	17.011	-0.026	-0.026	0.000	0.000	0.000	0.000
81	H	195	ILE	0	-0.025	-0.005	17.008	-0.041	-0.041	0.000	0.000	0.000	0.000
82	H	196	LEU	0	0.006	0.002	17.175	-0.032	-0.032	0.000	0.000	0.000	0.000
83	H	197	GLY	0	-0.016	-0.004	17.919	-0.012	-0.012	0.000	0.000	0.000	0.000
84	H	198	ILE	0	0.010	-0.011	12.019	-0.035	-0.035	0.000	0.000	0.000	0.000
85	H	199	ARG	1	0.841	0.922	12.531	0.325	0.325	0.000	0.000	0.000	0.000
86	H	200	LYS	1	0.893	0.965	16.014	0.227	0.227	0.000	0.000	0.000	0.000
87	H	201	ILE	0	-0.084	-0.025	11.065	0.002	0.002	0.000	0.000	0.000	0.000
88	H	202	ASP	-1	-0.859	-0.953	8.427	-0.980	-0.980	0.000	0.000	0.000	0.000
89	H	203	GLU	-1	-0.921	-0.967	12.055	-0.265	-0.265	0.000	0.000	0.000	0.000
90	H	204	SER	0	-0.096	-0.047	10.081	0.071	0.071	0.000	0.000	0.000	0.000
91	H	205	VAL	0	-0.016	0.020	7.623	0.083	0.083	0.000	0.000	0.000	0.000
92	H	206	ARG	1	0.987	0.989	9.148	0.249	0.249	0.000	0.000	0.000	0.000
93	H	207	ILE	0	-0.030	-0.018	11.216	-0.090	-0.090	0.000	0.000	0.000	0.000
94	H	208	ILE	0	-0.038	-0.016	13.033	0.059	0.059	0.000	0.000	0.000	0.000
95	H	209	ALA	0	0.009	-0.001	16.038	-0.018	-0.018	0.000	0.000	0.000	0.000
96	H	210	GLU	-1	-0.893	-0.937	18.915	-0.043	-0.043	0.000	0.000	0.000	0.000
97	H	211	ALA	0	-0.043	-0.015	21.950	-0.004	-0.004	0.000	0.000	0.000	0.000
98	H	212	GLU	-1	-0.928	-0.975	25.366	-0.051	-0.051	0.000	0.000	0.000	0.000
99	H	213	ARG	1	0.919	0.946	28.239	0.060	0.060	0.000	0.000	0.000	0.000
100	H	214	TYR	0	0.005	-0.011	29.879	-0.004	-0.004	0.000	0.000	0.000	0.000
101	H	215	GLU	-1	-0.966	-1.004	31.116	-0.050	-0.050	0.000	0.000	0.000	0.000
102	H	216	ASN	0	-0.068	-0.037	28.022	-0.001	-0.001	0.000	0.000	0.000	0.000
103	H	217	ILE	0	-0.011	-0.003	25.983	-0.008	-0.008	0.000	0.000	0.000	0.000
104	H	218	GLU	-1	-0.883	-0.948	25.919	-0.081	-0.081	0.000	0.000	0.000	0.000
105	H	219	GLN	0	0.037	0.009	26.202	-0.009	-0.009	0.000	0.000	0.000	0.000
106	H	220	LEU	0	0.010	0.014	22.180	-0.012	-0.012	0.000	0.000	0.000	0.000
107	H	221	ARG	1	0.965	0.985	21.848	0.062	0.062	0.000	0.000	0.000	0.000
108	H	222	MET	0	-0.084	-0.041	22.023	-0.010	-0.010	0.000	0.000	0.000	0.000
109	H	223	ALA	0	-0.033	-0.009	21.734	-0.008	-0.008	0.000	0.000	0.000	0.000
110	H	224	GLY	0	0.022	0.007	18.634	-0.022	-0.022	0.000	0.000	0.000	0.000
111	H	225	ALA	0	-0.038	-0.011	17.191	-0.030	-0.030	0.000	0.000	0.000	0.000
112	H	226	ASP	-1	-0.821	-0.904	14.366	-0.242	-0.242	0.000	0.000	0.000	0.000
113	H	227	GLN	0	-0.023	-0.018	17.381	0.027	0.027	0.000	0.000	0.000	0.000
114	H	228	VAL	0	-0.009	0.006	19.194	-0.017	-0.017	0.000	0.000	0.000	0.000
115	H	229	ILE	0	-0.005	0.004	19.447	0.016	0.016	0.000	0.000	0.000	0.000
116	H	230	SER	0	0.031	-0.002	23.019	-0.007	-0.007	0.000	0.000	0.000	0.000
117	H	231	PRO	0	0.066	0.044	24.913	0.009	0.009	0.000	0.000	0.000	0.000
118	H	232	PHE	0	0.025	0.000	27.472	0.008	0.008	0.000	0.000	0.000	0.000
119	H	233	VAL	0	-0.023	0.002	29.796	0.003	0.003	0.000	0.000	0.000	0.000
120	H	234	ILE	0	0.012	0.003	27.189	0.004	0.004	0.000	0.000	0.000	0.000
121	H	235	SER	0	0.001	0.005	30.638	0.005	0.005	0.000	0.000	0.000	0.000
122	H	236	GLY	0	0.068	0.032	32.757	0.002	0.002	0.000	0.000	0.000	0.000
123	H	237	ARG	1	0.919	0.947	31.230	0.017	0.017	0.000	0.000	0.000	0.000
124	H	238	LEU	0	0.045	0.034	31.786	0.002	0.002	0.000	0.000	0.000	0.000
125	H	239	MET	0	-0.027	-0.007	35.634	0.001	0.001	0.000	0.000	0.000	0.000
126	H	240	SER	0	-0.101	-0.063	38.470	0.001	0.001	0.000	0.000	0.000	0.000
127	H	241	ARG	1	0.879	0.933	36.880	-0.005	-0.005	0.000	0.000	0.000	0.000
128	H	242	SER	0	-0.041	-0.015	38.120	0.003	0.003	0.000	0.000	0.000	0.000
129	H	243	ILE	0	-0.091	-0.041	40.793	0.000	0.000	0.000	0.000	0.000	0.000
130	H	244	ASP	-1	-0.907	-0.940	44.179	0.007	0.007	0.000	0.000	0.000	0.000
131	H	245	ASP	-1	-0.936	-0.969	42.586	0.016	0.016	0.000	0.000	0.000	0.000
132	H	246	GLY	0	0.003	0.002	38.958	0.001	0.001	0.000	0.000	0.000	0.000
133	H	247	TYR	0	0.015	0.002	38.347	0.003	0.003	0.000	0.000	0.000	0.000
134	H	248	GLU	-1	-0.859	-0.931	36.191	0.015	0.015	0.000	0.000	0.000	0.000
135	H	249	ALA	0	0.005	-0.006	34.087	0.001	0.001	0.000	0.000	0.000	0.000
136	H	250	MET	0	-0.028	-0.005	33.245	0.002	0.002	0.000	0.000	0.000	0.000
137	H	251	PHE	0	0.013	0.008	30.974	0.004	0.004	0.000	0.000	0.000	0.000
138	H	252	VAL	0	-0.019	-0.016	28.630	0.004	0.004	0.000	0.000	0.000	0.000
139	H	253	GLN	0	-0.036	-0.029	28.479	-0.002	-0.002	0.000	0.000	0.000	0.000
140	H	254	ASP	-1	-0.894	-0.941	28.362	0.048	0.048	0.000	0.000	0.000	0.000
141	H	255	VAL	0	-0.098	-0.053	27.495	0.008	0.008	0.000	0.000	0.000	0.000
142	H	256	LEU	0	-0.016	-0.019	23.738	0.007	0.007	0.000	0.000	0.000	0.000
143	H	257	ALA	0	0.051	0.057	23.302	0.005	0.005	0.000	0.000	0.000	0.000
144	H	258	GLU	-1	-0.946	-0.984	20.120	0.160	0.160	0.000	0.000	0.000	0.000
145	H	259	GLU	-1	-1.011	-1.017	23.536	0.093	0.093	0.000	0.000	0.000	0.000
146	H	260	SER	0	-0.011	0.009	26.728	-0.002	-0.002	0.000	0.000	0.000	0.000
147	H	261	THR	0	-0.039	-0.033	28.461	0.005	0.005	0.000	0.000	0.000	0.000
148	H	262	ARG	1	0.897	0.939	29.616	-0.057	-0.057	0.000	0.000	0.000	0.000
149	H	263	ARG	1	0.996	1.034	22.326	-0.144	-0.144	0.000	0.000	0.000	0.000
150	H	264	MET	0	0.004	-0.008	24.220	0.000	0.000	0.000	0.000	0.000	0.000
151	H	265	VAL	0	-0.043	-0.019	20.773	0.012	0.012	0.000	0.000	0.000	0.000
152	H	266	GLU	-1	-0.891	-0.942	17.094	0.092	0.092	0.000	0.000	0.000	0.000
153	H	267	VAL	0	-0.086	-0.049	18.236	0.034	0.034	0.000	0.000	0.000	0.000
154	H	268	PRO	0	0.007	0.002	14.392	-0.018	-0.018	0.000	0.000	0.000	0.000
155	H	269	ILE	0	0.030	0.024	17.332	0.011	0.011	0.000	0.000	0.000	0.000
156	H	270	PRO	0	-0.055	-0.028	16.209	0.005	0.005	0.000	0.000	0.000	0.000
157	H	271	GLU	-1	-0.937	-0.980	13.160	0.135	0.135	0.000	0.000	0.000	0.000
158	H	272	GLY	0	-0.050	-0.021	17.539	-0.015	-0.015	0.000	0.000	0.000	0.000
159	H	273	SER	0	-0.018	-0.020	19.470	-0.015	-0.015	0.000	0.000	0.000	0.000
160	H	274	LYS	1	0.941	0.983	23.062	-0.114	-0.114	0.000	0.000	0.000	0.000
161	H	275	LEU	0	0.053	0.024	24.477	-0.006	-0.006	0.000	0.000	0.000	0.000
162	H	276	GLU	-1	-0.941	-0.961	22.779	0.055	0.055	0.000	0.000	0.000	0.000
163	H	277	GLY	0	0.005	0.014	25.455	-0.005	-0.005	0.000	0.000	0.000	0.000
164	H	278	VAL	0	-0.061	-0.023	28.497	-0.005	-0.005	0.000	0.000	0.000	0.000
165	H	279	SER	0	0.000	-0.009	29.690	0.002	0.002	0.000	0.000	0.000	0.000
166	H	280	VAL	0	0.047	0.019	30.334	0.004	0.004	0.000	0.000	0.000	0.000
167	H	281	LEU	0	-0.070	-0.039	32.316	0.001	0.001	0.000	0.000	0.000	0.000
168	H	282	ASP	-1	-0.920	-0.956	33.806	0.039	0.039	0.000	0.000	0.000	0.000
169	H	283	ALA	0	-0.061	-0.021	29.976	0.002	0.002	0.000	0.000	0.000	0.000
170	H	284	ASP	-1	-0.867	-0.914	32.002	0.051	0.051	0.000	0.000	0.000	0.000
171	H	285	ILE	0	0.011	-0.003	27.273	0.002	0.002	0.000	0.000	0.000	0.000
172	H	286	HIS	0	0.025	0.000	31.100	0.005	0.005	0.000	0.000	0.000	0.000
173	H	287	ASP	-1	-0.940	-0.948	32.845	0.052	0.052	0.000	0.000	0.000	0.000
174	H	288	VAL	0	-0.025	0.006	30.871	0.003	0.003	0.000	0.000	0.000	0.000
175	H	289	THR	0	-0.046	-0.052	28.437	0.007	0.007	0.000	0.000	0.000	0.000
176	H	290	GLY	0	-0.075	-0.038	30.488	0.006	0.006	0.000	0.000	0.000	0.000
177	H	291	VAL	0	-0.054	-0.009	26.597	-0.002	-0.002	0.000	0.000	0.000	0.000
178	H	292	ILE	0	0.032	0.016	29.866	-0.003	-0.003	0.000	0.000	0.000	0.000
179	H	293	ILE	0	-0.031	-0.028	27.311	0.004	0.004	0.000	0.000	0.000	0.000
180	H	294	ILE	0	-0.001	-0.006	28.052	-0.006	-0.006	0.000	0.000	0.000	0.000
181	H	295	GLY	0	0.049	0.013	27.377	-0.008	-0.008	0.000	0.000	0.000	0.000
182	H	296	VAL	0	-0.054	-0.014	24.096	0.011	0.011	0.000	0.000	0.000	0.000
183	H	297	GLY	0	0.008	0.016	22.058	-0.011	-0.011	0.000	0.000	0.000	0.000
184	H	298	ARG	1	0.805	0.862	21.645	-0.028	-0.028	0.000	0.000	0.000	0.000
185	H	299	GLY	0	-0.029	-0.016	20.955	-0.007	-0.007	0.000	0.000	0.000	0.000
186	H	300	ASP	-1	-0.963	-0.987	19.279	-0.031	-0.031	0.000	0.000	0.000	0.000
187	H	301	GLU	-1	-0.934	-0.939	21.727	-0.011	-0.011	0.000	0.000	0.000	0.000
188	H	302	LEU	0	-0.042	-0.032	24.164	0.009	0.009	0.000	0.000	0.000	0.000
189	H	303	ILE	0	-0.016	-0.010	26.208	-0.004	-0.004	0.000	0.000	0.000	0.000
190	H	304	ILE	0	-0.016	-0.021	28.920	0.006	0.006	0.000	0.000	0.000	0.000
191	H	305	ASP	-1	-0.989	-0.982	30.970	0.027	0.027	0.000	0.000	0.000	0.000
192	H	306	PRO	0	-0.009	0.009	29.526	-0.003	-0.003	0.000	0.000	0.000	0.000
193	H	307	PRO	0	0.028	0.012	32.456	0.001	0.001	0.000	0.000	0.000	0.000
194	H	308	ARG	1	0.961	0.951	34.185	-0.022	-0.022	0.000	0.000	0.000	0.000
195	H	309	ASP	-1	-0.923	-0.967	35.174	0.023	0.023	0.000	0.000	0.000	0.000
196	H	310	TYR	0	-0.015	0.008	25.863	-0.004	-0.004	0.000	0.000	0.000	0.000
197	H	311	SER	0	0.001	-0.005	30.137	0.003	0.003	0.000	0.000	0.000	0.000
198	H	312	PHE	0	-0.024	-0.004	24.864	-0.002	-0.002	0.000	0.000	0.000	0.000
199	H	313	ARG	1	0.940	0.975	23.373	-0.031	-0.031	0.000	0.000	0.000	0.000
200	H	314	ALA	0	0.042	0.009	18.777	0.008	0.008	0.000	0.000	0.000	0.000
201	H	315	GLY	0	-0.073	-0.032	17.012	-0.013	-0.013	0.000	0.000	0.000	0.000
202	H	316	ASP	-1	-0.762	-0.858	18.077	0.061	0.061	0.000	0.000	0.000	0.000
203	H	317	ILE	0	-0.022	-0.008	16.158	0.023	0.023	0.000	0.000	0.000	0.000
204	H	318	ILE	0	-0.010	0.000	19.960	-0.019	-0.019	0.000	0.000	0.000	0.000
205	H	319	LEU	0	0.043	0.016	21.974	0.012	0.012	0.000	0.000	0.000	0.000
206	H	320	GLY	0	0.022	0.015	24.140	-0.009	-0.009	0.000	0.000	0.000	0.000
207	H	321	ILE	0	-0.005	0.001	25.738	0.003	0.003	0.000	0.000	0.000	0.000
208	H	322	GLY	0	0.006	-0.005	27.789	-0.004	-0.004	0.000	0.000	0.000	0.000
209	H	323	LYS	1	0.906	0.947	27.776	-0.069	-0.069	0.000	0.000	0.000	0.000
210	H	324	PRO	0	0.011	0.003	25.584	0.004	0.004	0.000	0.000	0.000	0.000
211	H	325	GLU	-1	-0.894	-0.956	25.593	0.101	0.101	0.000	0.000	0.000	0.000
212	H	326	GLU	-1	-0.865	-0.919	27.771	0.078	0.078	0.000	0.000	0.000	0.000
213	H	327	ILE	0	0.021	0.012	22.311	0.005	0.005	0.000	0.000	0.000	0.000
214	H	328	GLU	-1	-0.963	-0.979	22.081	0.205	0.205	0.000	0.000	0.000	0.000
215	H	329	ARG	1	0.887	0.939	24.275	-0.084	-0.084	0.000	0.000	0.000	0.000
216	H	330	LEU	0	0.033	0.018	23.462	-0.003	-0.003	0.000	0.000	0.000	0.000
217	H	331	LYS	1	0.954	0.973	17.885	-0.223	-0.223	0.000	0.000	0.000	0.000
218	H	332	ASN	0	-0.043	-0.026	21.720	0.012	0.012	0.000	0.000	0.000	0.000
219	H	333	TYR	0	-0.104	-0.069	23.855	-0.005	-0.005	0.000	0.000	0.000	0.000
220	H	334	ILE	0	0.024	0.027	20.548	-0.007	-0.007	0.000	0.000	0.000	0.000
221	H	335	SER	0	-0.038	-0.011	19.789	-0.006	-0.006	0.000	0.000	0.000	0.000
222	H	336	ALA	0	0.002	-0.001	19.642	-0.020	-0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:115:SER)