FMO DATABASE

FMODB ID: 4J26N

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2434940.590617
FMO2-HF: Nuclear repulsion	2348455.57568
FMO2-HF: Total energy	-86485.014937
FMO2-MP2: Total energy	-86736.670694

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.
-10.978	-6.442	4.714	-4.505	-4.744	-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 : 0.001 / q_NPA : -0.008

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	0.020	0.017	2.268	-4.492	-2.043	4.567	-3.440	-3.576	-0.014
4	H	118	VAL	0	0.012	0.016	4.646	-1.504	-1.476	-0.001	-0.006	-0.021	0.000
5	H	119	VAL	0	-0.004	0.005	7.154	0.282	0.282	0.000	0.000	0.000	0.000
6	H	120	ILE	0	0.019	0.013	9.539	-0.018	-0.018	0.000	0.000	0.000	0.000
7	H	121	CYS	0	-0.047	-0.020	13.276	0.020	0.020	0.000	0.000	0.000	0.000
8	H	122	GLY	0	0.056	0.016	15.824	0.018	0.018	0.000	0.000	0.000	0.000
9	H	123	TRP	0	0.017	-0.010	18.591	0.009	0.009	0.000	0.000	0.000	0.000
10	H	124	SER	0	0.030	-0.007	21.115	0.013	0.013	0.000	0.000	0.000	0.000
11	H	125	GLU	-1	-0.901	-0.981	22.891	-0.073	-0.073	0.000	0.000	0.000	0.000
12	H	126	SER	0	-0.014	-0.025	21.626	0.025	0.025	0.000	0.000	0.000	0.000
13	H	127	THR	0	-0.024	-0.015	17.500	-0.008	-0.008	0.000	0.000	0.000	0.000
14	H	128	LEU	0	-0.078	-0.035	19.189	0.020	0.020	0.000	0.000	0.000	0.000
15	H	129	GLU	-1	-0.867	-0.941	21.145	-0.002	-0.002	0.000	0.000	0.000	0.000
16	H	130	CYS	0	-0.034	-0.023	16.045	-0.003	-0.003	0.000	0.000	0.000	0.000
17	H	131	LEU	0	-0.039	-0.027	14.881	0.016	0.016	0.000	0.000	0.000	0.000
18	H	132	ARG	1	0.759	0.873	17.273	0.007	0.007	0.000	0.000	0.000	0.000
19	H	133	GLU	-1	-0.795	-0.902	18.060	0.082	0.082	0.000	0.000	0.000	0.000
20	H	134	LEU	0	-0.048	-0.012	12.095	0.035	0.035	0.000	0.000	0.000	0.000
21	H	135	ARG	1	0.912	0.963	13.888	-0.104	-0.104	0.000	0.000	0.000	0.000
22	H	136	GLY	0	-0.032	-0.013	14.408	0.035	0.035	0.000	0.000	0.000	0.000
23	H	137	SER	0	-0.051	-0.045	9.594	0.114	0.114	0.000	0.000	0.000	0.000
24	H	138	GLU	-1	-0.954	-0.969	6.757	1.494	1.494	0.000	0.000	0.000	0.000
25	H	139	VAL	0	0.020	0.016	8.150	-0.100	-0.100	0.000	0.000	0.000	0.000
26	H	140	PHE	0	-0.016	-0.011	7.089	0.050	0.050	0.000	0.000	0.000	0.000
27	H	141	VAL	0	0.012	0.001	10.995	-0.115	-0.115	0.000	0.000	0.000	0.000
28	H	142	LEU	0	-0.024	0.004	13.944	0.049	0.049	0.000	0.000	0.000	0.000
29	H	143	ALA	0	-0.003	-0.013	15.661	-0.012	-0.012	0.000	0.000	0.000	0.000
30	H	144	GLU	-1	-0.875	-0.934	19.458	-0.185	-0.185	0.000	0.000	0.000	0.000
31	H	145	ASP	-1	-0.799	-0.896	22.706	-0.078	-0.078	0.000	0.000	0.000	0.000
32	H	146	GLU	-1	-0.725	-0.847	23.473	-0.069	-0.069	0.000	0.000	0.000	0.000
33	H	147	ASN	0	-0.143	-0.075	24.396	0.027	0.027	0.000	0.000	0.000	0.000
34	H	148	VAL	0	0.039	0.028	20.463	0.018	0.018	0.000	0.000	0.000	0.000
35	H	149	ARG	1	0.864	0.913	20.312	0.054	0.054	0.000	0.000	0.000	0.000
36	H	150	LYS	1	0.855	0.919	21.359	0.050	0.050	0.000	0.000	0.000	0.000
37	H	151	LYS	1	0.877	0.941	22.841	0.090	0.090	0.000	0.000	0.000	0.000
38	H	152	VAL	0	0.060	0.034	16.687	0.009	0.009	0.000	0.000	0.000	0.000
39	H	153	LEU	0	-0.010	0.001	18.260	0.023	0.023	0.000	0.000	0.000	0.000
40	H	154	ARG	1	0.888	0.950	19.957	-0.007	-0.007	0.000	0.000	0.000	0.000
41	H	155	SER	0	-0.016	-0.014	19.136	0.015	0.015	0.000	0.000	0.000	0.000
42	H	156	GLY	0	-0.055	-0.012	17.793	0.009	0.009	0.000	0.000	0.000	0.000
43	H	157	ALA	0	0.001	0.013	13.933	0.054	0.054	0.000	0.000	0.000	0.000
44	H	158	ASN	0	-0.007	0.000	10.414	0.005	0.005	0.000	0.000	0.000	0.000
45	H	159	PHE	0	0.014	-0.009	14.035	-0.061	-0.061	0.000	0.000	0.000	0.000
46	H	160	VAL	0	-0.035	-0.020	12.582	0.028	0.028	0.000	0.000	0.000	0.000
47	H	161	HIS	0	-0.002	0.008	15.914	-0.036	-0.036	0.000	0.000	0.000	0.000
48	H	162	GLY	0	0.026	-0.008	18.419	-0.010	-0.010	0.000	0.000	0.000	0.000
49	H	163	ASP	-1	-0.804	-0.856	19.360	-0.307	-0.307	0.000	0.000	0.000	0.000
50	H	164	PRO	0	0.002	-0.029	16.994	-0.034	-0.034	0.000	0.000	0.000	0.000
51	H	165	THR	0	-0.014	-0.025	18.041	-0.049	-0.049	0.000	0.000	0.000	0.000
52	H	166	ARG	1	0.882	0.955	19.587	0.292	0.292	0.000	0.000	0.000	0.000
53	H	167	VAL	0	0.022	0.001	16.345	-0.012	-0.012	0.000	0.000	0.000	0.000
54	H	168	SER	0	0.049	0.011	15.773	-0.038	-0.038	0.000	0.000	0.000	0.000
55	H	169	ASP	-1	-0.830	-0.909	15.860	-0.309	-0.309	0.000	0.000	0.000	0.000
56	H	170	LEU	0	0.035	0.016	13.342	-0.015	-0.015	0.000	0.000	0.000	0.000
57	H	171	GLU	-1	-0.942	-0.983	11.527	-0.870	-0.870	0.000	0.000	0.000	0.000
58	H	172	LYS	1	0.753	0.869	10.997	0.236	0.236	0.000	0.000	0.000	0.000
59	H	173	ALA	0	-0.037	-0.010	11.067	0.065	0.065	0.000	0.000	0.000	0.000
60	H	174	ASN	0	-0.030	-0.007	6.030	-0.097	-0.097	0.000	0.000	0.000	0.000
61	H	175	VAL	0	0.064	0.029	6.145	-0.694	-0.694	0.000	0.000	0.000	0.000
62	H	176	ARG	1	0.873	0.942	7.400	0.903	0.903	0.000	0.000	0.000	0.000
63	H	177	GLY	0	0.008	0.003	3.664	-0.014	0.122	0.003	-0.048	-0.090	0.000
64	H	178	ALA	0	-0.055	-0.010	3.116	-4.037	-2.341	0.146	-0.965	-0.877	-0.008
65	H	179	ARG	1	0.938	0.970	4.234	0.516	0.743	-0.001	-0.046	-0.180	0.000
66	H	180	ALA	0	-0.023	-0.017	5.411	0.660	0.660	0.000	0.000	0.000	0.000
67	H	181	VAL	0	0.005	-0.005	8.333	-0.051	-0.051	0.000	0.000	0.000	0.000
68	H	182	ILE	0	-0.008	-0.003	10.704	0.097	0.097	0.000	0.000	0.000	0.000
69	H	183	VAL	0	-0.010	-0.014	13.996	0.023	0.023	0.000	0.000	0.000	0.000
70	H	184	ASN	0	-0.016	0.002	16.882	0.046	0.046	0.000	0.000	0.000	0.000
71	H	185	LEU	0	-0.017	-0.001	18.996	0.020	0.020	0.000	0.000	0.000	0.000
72	H	186	GLU	-1	-0.927	-0.957	22.287	-0.163	-0.163	0.000	0.000	0.000	0.000
73	H	187	SER	0	-0.006	-0.037	25.606	0.015	0.015	0.000	0.000	0.000	0.000
74	H	188	ASP	-1	-0.692	-0.850	25.307	-0.261	-0.261	0.000	0.000	0.000	0.000
75	H	189	SER	0	-0.043	-0.018	25.188	-0.026	-0.026	0.000	0.000	0.000	0.000
76	H	190	GLU	-1	-0.838	-0.879	23.860	-0.246	-0.246	0.000	0.000	0.000	0.000
77	H	191	THR	0	0.001	0.006	20.405	-0.041	-0.041	0.000	0.000	0.000	0.000
78	H	192	ILE	0	0.014	-0.015	20.641	-0.048	-0.048	0.000	0.000	0.000	0.000
79	H	193	HIS	0	-0.049	-0.015	21.618	-0.050	-0.050	0.000	0.000	0.000	0.000
80	H	194	CYS	0	-0.014	-0.014	17.157	-0.049	-0.049	0.000	0.000	0.000	0.000
81	H	195	ILE	0	-0.023	-0.003	17.010	-0.072	-0.072	0.000	0.000	0.000	0.000
82	H	196	LEU	0	0.002	0.004	17.180	-0.065	-0.065	0.000	0.000	0.000	0.000
83	H	197	GLY	0	-0.016	-0.005	17.921	-0.020	-0.020	0.000	0.000	0.000	0.000
84	H	198	ILE	0	0.001	-0.015	11.925	-0.051	-0.051	0.000	0.000	0.000	0.000
85	H	199	ARG	1	0.821	0.908	12.526	0.906	0.906	0.000	0.000	0.000	0.000
86	H	200	LYS	1	0.894	0.964	16.005	0.449	0.449	0.000	0.000	0.000	0.000
87	H	201	ILE	0	-0.083	-0.026	11.192	0.017	0.017	0.000	0.000	0.000	0.000
88	H	202	ASP	-1	-0.821	-0.935	8.533	-2.197	-2.197	0.000	0.000	0.000	0.000
89	H	203	GLU	-1	-0.939	-0.966	12.037	-0.699	-0.699	0.000	0.000	0.000	0.000
90	H	204	SER	0	-0.104	-0.056	9.942	0.030	0.030	0.000	0.000	0.000	0.000
91	H	205	VAL	0	0.008	0.033	7.709	0.011	0.011	0.000	0.000	0.000	0.000
92	H	206	ARG	1	0.962	0.980	9.144	1.010	1.010	0.000	0.000	0.000	0.000
93	H	207	ILE	0	-0.028	-0.012	11.210	-0.073	-0.073	0.000	0.000	0.000	0.000
94	H	208	ILE	0	-0.036	-0.017	13.146	0.095	0.095	0.000	0.000	0.000	0.000
95	H	209	ALA	0	0.011	0.001	16.042	-0.008	-0.008	0.000	0.000	0.000	0.000
96	H	210	GLU	-1	-0.879	-0.909	18.918	-0.192	-0.192	0.000	0.000	0.000	0.000
97	H	211	ALA	0	-0.033	-0.007	21.952	0.002	0.002	0.000	0.000	0.000	0.000
98	H	212	GLU	-1	-0.828	-0.906	25.369	-0.161	-0.161	0.000	0.000	0.000	0.000
99	H	213	ARG	1	0.822	0.884	28.241	0.179	0.179	0.000	0.000	0.000	0.000
100	H	214	TYR	0	0.005	-0.008	29.883	-0.012	-0.012	0.000	0.000	0.000	0.000
101	H	215	GLU	-1	-0.960	-0.998	31.120	-0.160	-0.160	0.000	0.000	0.000	0.000
102	H	216	ASN	0	-0.039	-0.028	28.067	-0.002	-0.002	0.000	0.000	0.000	0.000
103	H	217	ILE	0	-0.009	0.006	26.093	-0.021	-0.021	0.000	0.000	0.000	0.000
104	H	218	GLU	-1	-0.804	-0.907	25.908	-0.281	-0.281	0.000	0.000	0.000	0.000
105	H	219	GLN	0	-0.010	-0.009	26.191	-0.026	-0.026	0.000	0.000	0.000	0.000
106	H	220	LEU	0	0.011	0.015	22.090	-0.026	-0.026	0.000	0.000	0.000	0.000
107	H	221	ARG	1	0.895	0.941	21.843	0.255	0.255	0.000	0.000	0.000	0.000
108	H	222	MET	0	-0.093	-0.044	22.014	-0.025	-0.025	0.000	0.000	0.000	0.000
109	H	223	ALA	0	-0.030	-0.009	21.796	-0.016	-0.016	0.000	0.000	0.000	0.000
110	H	224	GLY	0	0.028	0.012	18.623	-0.039	-0.039	0.000	0.000	0.000	0.000
111	H	225	ALA	0	-0.030	-0.010	17.181	-0.086	-0.086	0.000	0.000	0.000	0.000
112	H	226	ASP	-1	-0.820	-0.905	14.350	-0.838	-0.838	0.000	0.000	0.000	0.000
113	H	227	GLN	0	-0.010	-0.003	17.377	0.019	0.019	0.000	0.000	0.000	0.000
114	H	228	VAL	0	-0.009	0.003	19.189	-0.022	-0.022	0.000	0.000	0.000	0.000
115	H	229	ILE	0	0.002	0.007	19.337	0.030	0.030	0.000	0.000	0.000	0.000
116	H	230	SER	0	0.031	-0.003	23.022	-0.001	-0.001	0.000	0.000	0.000	0.000
117	H	231	PRO	0	0.068	0.045	24.947	0.019	0.019	0.000	0.000	0.000	0.000
118	H	232	PHE	0	0.045	0.009	27.473	0.018	0.018	0.000	0.000	0.000	0.000
119	H	233	VAL	0	-0.011	0.006	29.810	0.011	0.011	0.000	0.000	0.000	0.000
120	H	234	ILE	0	0.004	0.000	27.208	0.012	0.012	0.000	0.000	0.000	0.000
121	H	235	SER	0	0.034	0.019	30.640	0.014	0.014	0.000	0.000	0.000	0.000
122	H	236	GLY	0	0.019	0.011	32.759	0.009	0.009	0.000	0.000	0.000	0.000
123	H	237	ARG	1	0.932	0.954	30.794	0.133	0.133	0.000	0.000	0.000	0.000
124	H	238	LEU	0	0.058	0.039	31.530	0.008	0.008	0.000	0.000	0.000	0.000
125	H	239	MET	0	-0.036	-0.001	35.636	0.006	0.006	0.000	0.000	0.000	0.000
126	H	240	SER	0	-0.095	-0.057	38.471	0.005	0.005	0.000	0.000	0.000	0.000
127	H	241	ARG	1	0.874	0.916	36.650	0.064	0.064	0.000	0.000	0.000	0.000
128	H	242	SER	0	-0.072	-0.046	38.202	0.006	0.006	0.000	0.000	0.000	0.000
129	H	243	ILE	0	-0.085	-0.037	40.793	0.002	0.002	0.000	0.000	0.000	0.000
130	H	244	ASP	-1	-0.920	-0.954	44.192	-0.029	-0.029	0.000	0.000	0.000	0.000
131	H	245	ASP	-1	-0.904	-0.956	42.411	-0.016	-0.016	0.000	0.000	0.000	0.000
132	H	246	GLY	0	-0.006	-0.005	38.956	0.002	0.002	0.000	0.000	0.000	0.000
133	H	247	TYR	0	0.006	0.004	38.347	0.004	0.004	0.000	0.000	0.000	0.000
134	H	248	GLU	-1	-0.846	-0.909	36.166	-0.048	-0.048	0.000	0.000	0.000	0.000
135	H	249	ALA	0	0.014	0.005	34.086	-0.002	-0.002	0.000	0.000	0.000	0.000
136	H	250	MET	0	-0.008	0.002	33.244	0.001	0.001	0.000	0.000	0.000	0.000
137	H	251	PHE	0	0.021	0.008	31.215	0.004	0.004	0.000	0.000	0.000	0.000
138	H	252	VAL	0	-0.012	-0.011	28.682	0.002	0.002	0.000	0.000	0.000	0.000
139	H	253	GLN	0	-0.036	-0.029	28.479	-0.008	-0.008	0.000	0.000	0.000	0.000
140	H	254	ASP	-1	-0.855	-0.906	28.361	0.018	0.018	0.000	0.000	0.000	0.000
141	H	255	VAL	0	-0.083	-0.041	27.448	0.010	0.010	0.000	0.000	0.000	0.000
142	H	256	LEU	0	-0.022	-0.014	23.935	0.002	0.002	0.000	0.000	0.000	0.000
143	H	257	ALA	0	0.028	0.044	23.300	0.000	0.000	0.000	0.000	0.000	0.000
144	H	258	GLU	-1	-0.860	-0.926	20.432	0.153	0.153	0.000	0.000	0.000	0.000
145	H	259	GLU	-1	-0.891	-0.932	23.533	0.099	0.099	0.000	0.000	0.000	0.000
146	H	260	SER	0	-0.050	-0.027	26.724	0.009	0.009	0.000	0.000	0.000	0.000
147	H	261	THR	0	-0.056	-0.041	28.461	0.007	0.007	0.000	0.000	0.000	0.000
148	H	262	ARG	1	0.777	0.880	29.555	-0.052	-0.052	0.000	0.000	0.000	0.000
149	H	263	ARG	1	0.903	0.956	21.884	-0.141	-0.141	0.000	0.000	0.000	0.000
150	H	264	MET	0	-0.001	-0.007	24.045	0.000	0.000	0.000	0.000	0.000	0.000
151	H	265	VAL	0	-0.028	-0.014	20.697	0.013	0.013	0.000	0.000	0.000	0.000
152	H	266	GLU	-1	-0.900	-0.944	17.147	-0.174	-0.174	0.000	0.000	0.000	0.000
153	H	267	VAL	0	-0.060	-0.040	18.187	0.048	0.048	0.000	0.000	0.000	0.000
154	H	268	PRO	0	-0.007	-0.006	14.165	-0.020	-0.020	0.000	0.000	0.000	0.000
155	H	269	ILE	0	0.021	0.023	17.138	0.058	0.058	0.000	0.000	0.000	0.000
156	H	270	PRO	0	-0.053	-0.032	16.106	-0.015	-0.015	0.000	0.000	0.000	0.000
157	H	271	GLU	-1	-0.952	-0.980	13.328	0.138	0.138	0.000	0.000	0.000	0.000
158	H	272	GLY	0	-0.039	-0.021	17.453	0.002	0.002	0.000	0.000	0.000	0.000
159	H	273	SER	0	-0.021	-0.018	19.584	-0.023	-0.023	0.000	0.000	0.000	0.000
160	H	274	LYS	1	0.921	0.975	23.115	-0.211	-0.211	0.000	0.000	0.000	0.000
161	H	275	LEU	0	0.056	0.024	24.414	-0.009	-0.009	0.000	0.000	0.000	0.000
162	H	276	GLU	-1	-0.918	-0.951	22.663	-0.013	-0.013	0.000	0.000	0.000	0.000
163	H	277	GLY	0	-0.006	0.008	25.281	0.003	0.003	0.000	0.000	0.000	0.000
164	H	278	VAL	0	-0.080	-0.032	28.284	-0.004	-0.004	0.000	0.000	0.000	0.000
165	H	279	SER	0	-0.026	-0.049	29.378	-0.006	-0.006	0.000	0.000	0.000	0.000
166	H	280	VAL	0	0.037	0.009	29.848	0.010	0.010	0.000	0.000	0.000	0.000
167	H	281	LEU	0	-0.060	-0.027	32.047	0.005	0.005	0.000	0.000	0.000	0.000
168	H	282	ASP	-1	-0.901	-0.920	33.365	0.027	0.027	0.000	0.000	0.000	0.000
169	H	283	ALA	0	-0.039	-0.012	29.776	0.007	0.007	0.000	0.000	0.000	0.000
170	H	284	ASP	-1	-0.884	-0.923	31.821	0.045	0.045	0.000	0.000	0.000	0.000
171	H	285	ILE	0	0.013	-0.002	27.093	0.007	0.007	0.000	0.000	0.000	0.000
172	H	286	HIS	0	0.033	0.008	31.010	0.008	0.008	0.000	0.000	0.000	0.000
173	H	287	ASP	-1	-0.928	-0.949	32.784	0.058	0.058	0.000	0.000	0.000	0.000
174	H	288	VAL	0	-0.032	0.002	30.981	0.008	0.008	0.000	0.000	0.000	0.000
175	H	289	THR	0	-0.040	-0.049	28.051	0.016	0.016	0.000	0.000	0.000	0.000
176	H	290	GLY	0	-0.082	-0.044	30.397	0.011	0.011	0.000	0.000	0.000	0.000
177	H	291	VAL	0	-0.064	-0.017	26.455	-0.004	-0.004	0.000	0.000	0.000	0.000
178	H	292	ILE	0	0.045	0.025	29.798	-0.004	-0.004	0.000	0.000	0.000	0.000
179	H	293	ILE	0	-0.025	-0.026	27.050	0.000	0.000	0.000	0.000	0.000	0.000
180	H	294	ILE	0	0.002	-0.005	27.992	-0.006	-0.006	0.000	0.000	0.000	0.000
181	H	295	GLY	0	0.049	0.014	27.178	-0.010	-0.010	0.000	0.000	0.000	0.000
182	H	296	VAL	0	-0.055	-0.015	23.864	0.015	0.015	0.000	0.000	0.000	0.000
183	H	297	GLY	0	0.012	0.018	21.686	-0.012	-0.012	0.000	0.000	0.000	0.000
184	H	298	ARG	1	0.757	0.821	21.227	0.085	0.085	0.000	0.000	0.000	0.000
185	H	299	GLY	0	-0.025	-0.016	20.477	0.001	0.001	0.000	0.000	0.000	0.000
186	H	300	ASP	-1	-0.957	-0.983	18.965	-0.378	-0.378	0.000	0.000	0.000	0.000
187	H	301	GLU	-1	-0.930	-0.943	21.635	-0.142	-0.142	0.000	0.000	0.000	0.000
188	H	302	LEU	0	-0.055	-0.031	24.093	0.005	0.005	0.000	0.000	0.000	0.000
189	H	303	ILE	0	-0.009	-0.006	25.943	0.007	0.007	0.000	0.000	0.000	0.000
190	H	304	ILE	0	-0.019	-0.023	28.592	0.009	0.009	0.000	0.000	0.000	0.000
191	H	305	ASP	-1	-0.982	-0.977	30.666	-0.022	-0.022	0.000	0.000	0.000	0.000
192	H	306	PRO	0	-0.020	0.006	29.470	-0.003	-0.003	0.000	0.000	0.000	0.000
193	H	307	PRO	0	0.034	0.008	32.124	0.007	0.007	0.000	0.000	0.000	0.000
194	H	308	ARG	1	0.959	0.956	33.841	0.010	0.010	0.000	0.000	0.000	0.000
195	H	309	ASP	-1	-0.914	-0.967	34.839	-0.025	-0.025	0.000	0.000	0.000	0.000
196	H	310	TYR	0	-0.037	-0.006	25.282	-0.009	-0.009	0.000	0.000	0.000	0.000
197	H	311	SER	0	0.008	-0.001	29.740	0.005	0.005	0.000	0.000	0.000	0.000
198	H	312	PHE	0	-0.007	0.005	24.575	-0.014	-0.014	0.000	0.000	0.000	0.000
199	H	313	ARG	1	0.930	0.976	22.789	0.093	0.093	0.000	0.000	0.000	0.000
200	H	314	ALA	0	0.027	-0.001	18.523	0.002	0.002	0.000	0.000	0.000	0.000
201	H	315	GLY	0	-0.061	-0.029	16.567	-0.033	-0.033	0.000	0.000	0.000	0.000
202	H	316	ASP	-1	-0.710	-0.820	17.636	-0.101	-0.101	0.000	0.000	0.000	0.000
203	H	317	ILE	0	-0.022	-0.008	15.666	0.038	0.038	0.000	0.000	0.000	0.000
204	H	318	ILE	0	-0.009	0.002	19.669	-0.014	-0.014	0.000	0.000	0.000	0.000
205	H	319	LEU	0	0.031	0.017	21.831	0.010	0.010	0.000	0.000	0.000	0.000
206	H	320	GLY	0	0.033	0.013	23.991	0.000	0.000	0.000	0.000	0.000	0.000
207	H	321	ILE	0	-0.002	-0.002	25.696	-0.002	-0.002	0.000	0.000	0.000	0.000
208	H	322	GLY	0	0.008	-0.009	27.727	0.002	0.002	0.000	0.000	0.000	0.000
209	H	323	LYS	1	0.846	0.906	27.695	-0.095	-0.095	0.000	0.000	0.000	0.000
210	H	324	PRO	0	0.010	0.007	25.447	0.005	0.005	0.000	0.000	0.000	0.000
211	H	325	GLU	-1	-0.810	-0.910	25.480	0.139	0.139	0.000	0.000	0.000	0.000
212	H	326	GLU	-1	-0.808	-0.870	27.658	0.084	0.084	0.000	0.000	0.000	0.000
213	H	327	ILE	0	0.062	0.035	22.288	0.009	0.009	0.000	0.000	0.000	0.000
214	H	328	GLU	-1	-0.868	-0.923	21.376	0.321	0.321	0.000	0.000	0.000	0.000
215	H	329	ARG	1	0.898	0.957	24.161	-0.099	-0.099	0.000	0.000	0.000	0.000
216	H	330	LEU	0	0.024	0.017	23.119	-0.001	-0.001	0.000	0.000	0.000	0.000
217	H	331	LYS	1	0.872	0.919	18.097	-0.284	-0.284	0.000	0.000	0.000	0.000
218	H	332	ASN	0	-0.105	-0.069	21.676	0.023	0.023	0.000	0.000	0.000	0.000
219	H	333	TYR	0	-0.084	-0.051	23.833	0.004	0.004	0.000	0.000	0.000	0.000
220	H	334	ILE	0	0.034	0.028	20.304	-0.009	-0.009	0.000	0.000	0.000	0.000
221	H	335	SER	0	-0.034	-0.010	19.797	-0.011	-0.011	0.000	0.000	0.000	0.000
222	H	336	ALA	0	0.011	0.004	19.826	-0.031	-0.031	0.000	0.000	0.000	0.000

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