FMO DATABASE

FMODB ID: 5J7YZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2439397.247903
FMO2-HF: Nuclear repulsion	2352911.447588
FMO2-HF: Total energy	-86485.800315
FMO2-MP2: Total energy	-86737.453844

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.
-15.228	-10.525	5.793	-5.196	-5.299	-0.039

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 : 0.004 / q_NPA : 0.001

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	0.021	0.029	2.600	-1.761	2.193	0.572	-2.235	-2.291	-0.005
4	H	118	VAL	0	-0.009	0.003	4.957	-1.516	-1.507	-0.001	-0.003	-0.005	0.000
5	H	119	VAL	0	0.006	0.001	7.274	0.245	0.245	0.000	0.000	0.000	0.000
6	H	120	ILE	0	0.005	0.006	9.804	-0.047	-0.047	0.000	0.000	0.000	0.000
7	H	121	CYS	0	-0.032	-0.009	13.600	0.037	0.037	0.000	0.000	0.000	0.000
8	H	122	GLY	0	0.086	0.027	15.804	0.002	0.002	0.000	0.000	0.000	0.000
9	H	123	TRP	0	-0.054	-0.055	18.603	0.025	0.025	0.000	0.000	0.000	0.000
10	H	124	SER	0	0.059	0.028	21.248	0.004	0.004	0.000	0.000	0.000	0.000
11	H	125	GLU	-1	-0.753	-0.891	22.880	-0.024	-0.024	0.000	0.000	0.000	0.000
12	H	126	SER	0	0.006	-0.015	22.063	0.024	0.024	0.000	0.000	0.000	0.000
13	H	127	THR	0	-0.034	-0.014	17.688	-0.007	-0.007	0.000	0.000	0.000	0.000
14	H	128	LEU	0	-0.059	-0.026	19.276	0.024	0.024	0.000	0.000	0.000	0.000
15	H	129	GLU	-1	-0.861	-0.938	21.180	0.049	0.049	0.000	0.000	0.000	0.000
16	H	130	CYS	0	-0.024	-0.014	15.928	-0.002	-0.002	0.000	0.000	0.000	0.000
17	H	131	LEU	0	-0.042	-0.034	15.231	0.032	0.032	0.000	0.000	0.000	0.000
18	H	132	ARG	1	0.689	0.838	17.592	-0.039	-0.039	0.000	0.000	0.000	0.000
19	H	133	GLU	-1	-0.756	-0.871	18.732	0.143	0.143	0.000	0.000	0.000	0.000
20	H	134	LEU	0	-0.056	-0.026	12.335	0.041	0.041	0.000	0.000	0.000	0.000
21	H	135	ARG	1	0.910	0.958	14.317	-0.149	-0.149	0.000	0.000	0.000	0.000
22	H	136	GLY	0	-0.035	-0.022	14.779	0.009	0.009	0.000	0.000	0.000	0.000
23	H	137	SER	0	-0.055	-0.035	10.206	0.098	0.098	0.000	0.000	0.000	0.000
24	H	138	GLU	-1	-0.896	-0.931	7.592	1.362	1.362	0.000	0.000	0.000	0.000
25	H	139	VAL	0	0.028	0.007	8.647	-0.086	-0.086	0.000	0.000	0.000	0.000
26	H	140	PHE	0	-0.021	-0.004	7.554	-0.010	-0.010	0.000	0.000	0.000	0.000
27	H	141	VAL	0	0.012	0.007	11.433	-0.107	-0.107	0.000	0.000	0.000	0.000
28	H	142	LEU	0	-0.021	-0.003	14.265	0.036	0.036	0.000	0.000	0.000	0.000
29	H	143	ALA	0	0.023	0.000	16.161	-0.017	-0.017	0.000	0.000	0.000	0.000
30	H	144	GLU	-1	-0.885	-0.940	19.967	-0.148	-0.148	0.000	0.000	0.000	0.000
31	H	145	ASP	-1	-0.777	-0.869	23.128	-0.040	-0.040	0.000	0.000	0.000	0.000
32	H	146	GLU	-1	-0.726	-0.848	23.784	-0.011	-0.011	0.000	0.000	0.000	0.000
33	H	147	ASN	0	-0.159	-0.102	25.027	0.031	0.031	0.000	0.000	0.000	0.000
34	H	148	VAL	0	0.052	0.029	20.529	0.017	0.017	0.000	0.000	0.000	0.000
35	H	149	ARG	1	0.847	0.908	20.682	-0.007	-0.007	0.000	0.000	0.000	0.000
36	H	150	LYS	1	0.839	0.919	21.834	0.018	0.018	0.000	0.000	0.000	0.000
37	H	151	LYS	1	0.767	0.891	23.300	0.039	0.039	0.000	0.000	0.000	0.000
38	H	152	VAL	0	0.047	0.037	17.040	0.013	0.013	0.000	0.000	0.000	0.000
39	H	153	LEU	0	0.000	0.000	18.853	0.030	0.030	0.000	0.000	0.000	0.000
40	H	154	ARG	1	0.885	0.944	20.632	-0.054	-0.054	0.000	0.000	0.000	0.000
41	H	155	SER	0	-0.038	-0.026	19.542	-0.001	-0.001	0.000	0.000	0.000	0.000
42	H	156	GLY	0	-0.032	-0.007	18.343	0.016	0.016	0.000	0.000	0.000	0.000
43	H	157	ALA	0	0.007	0.016	14.261	0.060	0.060	0.000	0.000	0.000	0.000
44	H	158	ASN	0	-0.020	-0.018	10.958	-0.064	-0.064	0.000	0.000	0.000	0.000
45	H	159	PHE	0	0.002	-0.019	14.648	-0.055	-0.055	0.000	0.000	0.000	0.000
46	H	160	VAL	0	-0.044	-0.022	13.385	0.029	0.029	0.000	0.000	0.000	0.000
47	H	161	HIS	0	0.008	0.012	16.650	-0.039	-0.039	0.000	0.000	0.000	0.000
48	H	162	GLY	0	0.040	0.002	19.197	-0.009	-0.009	0.000	0.000	0.000	0.000
49	H	163	ASP	-1	-0.788	-0.860	19.835	-0.287	-0.287	0.000	0.000	0.000	0.000
50	H	164	PRO	0	-0.008	-0.017	17.428	-0.031	-0.031	0.000	0.000	0.000	0.000
51	H	165	THR	0	-0.023	-0.029	17.725	-0.054	-0.054	0.000	0.000	0.000	0.000
52	H	166	ARG	1	0.830	0.921	19.675	0.228	0.228	0.000	0.000	0.000	0.000
53	H	167	VAL	0	0.050	0.006	15.938	-0.007	-0.007	0.000	0.000	0.000	0.000
54	H	168	SER	0	0.000	-0.028	15.529	-0.044	-0.044	0.000	0.000	0.000	0.000
55	H	169	ASP	-1	-0.801	-0.864	15.992	-0.248	-0.248	0.000	0.000	0.000	0.000
56	H	170	LEU	0	0.061	0.035	13.136	0.005	0.005	0.000	0.000	0.000	0.000
57	H	171	GLU	-1	-0.867	-0.943	11.227	-0.922	-0.922	0.000	0.000	0.000	0.000
58	H	172	LYS	1	0.725	0.845	11.152	0.208	0.208	0.000	0.000	0.000	0.000
59	H	173	ALA	0	-0.025	0.003	11.342	0.101	0.101	0.000	0.000	0.000	0.000
60	H	174	ASN	0	-0.019	-0.008	6.299	-0.088	-0.088	0.000	0.000	0.000	0.000
61	H	175	VAL	0	0.044	0.022	6.108	-0.697	-0.697	0.000	0.000	0.000	0.000
62	H	176	ARG	1	0.822	0.909	7.059	0.789	0.789	0.000	0.000	0.000	0.000
63	H	177	GLY	0	0.028	0.022	3.975	0.262	0.432	0.000	-0.073	-0.097	0.000
64	H	178	ALA	0	-0.040	-0.011	2.043	-9.870	-9.695	5.223	-2.810	-2.588	-0.034
65	H	179	ARG	1	0.908	0.960	3.987	-0.421	-0.113	0.000	-0.070	-0.238	0.000
66	H	180	ALA	0	-0.001	-0.005	5.140	0.527	0.614	-0.001	-0.005	-0.080	0.000
67	H	181	VAL	0	-0.008	-0.009	8.141	0.000	0.000	0.000	0.000	0.000	0.000
68	H	182	ILE	0	0.011	0.013	10.616	0.075	0.075	0.000	0.000	0.000	0.000
69	H	183	VAL	0	-0.019	-0.017	14.027	0.006	0.006	0.000	0.000	0.000	0.000
70	H	184	ASN	0	-0.016	-0.001	16.983	0.043	0.043	0.000	0.000	0.000	0.000
71	H	185	LEU	0	0.005	0.004	19.389	0.015	0.015	0.000	0.000	0.000	0.000
72	H	186	GLU	-1	-0.915	-0.954	22.649	-0.133	-0.133	0.000	0.000	0.000	0.000
73	H	187	SER	0	-0.032	-0.039	25.852	0.010	0.010	0.000	0.000	0.000	0.000
74	H	188	ASP	-1	-0.694	-0.849	25.279	-0.240	-0.240	0.000	0.000	0.000	0.000
75	H	189	SER	0	-0.055	-0.026	25.158	-0.026	-0.026	0.000	0.000	0.000	0.000
76	H	190	GLU	-1	-0.851	-0.891	23.767	-0.215	-0.215	0.000	0.000	0.000	0.000
77	H	191	THR	0	-0.005	-0.007	20.561	-0.037	-0.037	0.000	0.000	0.000	0.000
78	H	192	ILE	0	0.008	-0.012	20.499	-0.046	-0.046	0.000	0.000	0.000	0.000
79	H	193	HIS	0	-0.025	-0.005	21.416	-0.051	-0.051	0.000	0.000	0.000	0.000
80	H	194	CYS	0	-0.026	-0.014	17.117	-0.047	-0.047	0.000	0.000	0.000	0.000
81	H	195	ILE	0	-0.014	0.002	16.733	-0.073	-0.073	0.000	0.000	0.000	0.000
82	H	196	LEU	0	-0.010	0.007	17.038	-0.065	-0.065	0.000	0.000	0.000	0.000
83	H	197	GLY	0	-0.027	-0.010	17.752	-0.028	-0.028	0.000	0.000	0.000	0.000
84	H	198	ILE	0	0.005	-0.020	11.630	-0.054	-0.054	0.000	0.000	0.000	0.000
85	H	199	ARG	1	0.811	0.899	11.977	0.971	0.971	0.000	0.000	0.000	0.000
86	H	200	LYS	1	0.895	0.963	15.548	0.444	0.444	0.000	0.000	0.000	0.000
87	H	201	ILE	0	-0.109	-0.035	10.740	0.025	0.025	0.000	0.000	0.000	0.000
88	H	202	ASP	-1	-0.788	-0.901	8.903	-2.242	-2.242	0.000	0.000	0.000	0.000
89	H	203	GLU	-1	-0.941	-0.959	11.889	-0.723	-0.723	0.000	0.000	0.000	0.000
90	H	204	SER	0	-0.112	-0.072	9.313	-0.022	-0.022	0.000	0.000	0.000	0.000
91	H	205	VAL	0	-0.002	0.014	7.310	0.028	0.028	0.000	0.000	0.000	0.000
92	H	206	ARG	1	0.858	0.933	8.800	0.978	0.978	0.000	0.000	0.000	0.000
93	H	207	ILE	0	-0.021	-0.017	10.859	-0.064	-0.064	0.000	0.000	0.000	0.000
94	H	208	ILE	0	-0.046	-0.029	12.722	0.088	0.088	0.000	0.000	0.000	0.000
95	H	209	ALA	0	0.024	0.017	15.787	0.022	0.022	0.000	0.000	0.000	0.000
96	H	210	GLU	-1	-0.901	-0.933	18.707	-0.146	-0.146	0.000	0.000	0.000	0.000
97	H	211	ALA	0	-0.011	-0.003	21.689	0.000	0.000	0.000	0.000	0.000	0.000
98	H	212	GLU	-1	-0.809	-0.889	24.957	-0.139	-0.139	0.000	0.000	0.000	0.000
99	H	213	ARG	1	0.744	0.839	27.967	0.164	0.164	0.000	0.000	0.000	0.000
100	H	214	TYR	0	0.017	-0.009	29.185	-0.013	-0.013	0.000	0.000	0.000	0.000
101	H	215	GLU	-1	-0.924	-0.962	31.020	-0.147	-0.147	0.000	0.000	0.000	0.000
102	H	216	ASN	0	-0.034	-0.028	27.667	-0.004	-0.004	0.000	0.000	0.000	0.000
103	H	217	ILE	0	0.016	0.021	25.540	-0.021	-0.021	0.000	0.000	0.000	0.000
104	H	218	GLU	-1	-0.800	-0.894	25.138	-0.282	-0.282	0.000	0.000	0.000	0.000
105	H	219	GLN	0	-0.012	-0.017	25.747	-0.029	-0.029	0.000	0.000	0.000	0.000
106	H	220	LEU	0	-0.001	0.001	21.889	-0.026	-0.026	0.000	0.000	0.000	0.000
107	H	221	ARG	1	0.893	0.937	21.292	0.259	0.259	0.000	0.000	0.000	0.000
108	H	222	MET	0	-0.101	-0.047	21.685	-0.027	-0.027	0.000	0.000	0.000	0.000
109	H	223	ALA	0	-0.027	-0.008	21.129	-0.012	-0.012	0.000	0.000	0.000	0.000
110	H	224	GLY	0	0.031	0.016	18.409	-0.042	-0.042	0.000	0.000	0.000	0.000
111	H	225	ALA	0	-0.012	-0.009	16.903	-0.092	-0.092	0.000	0.000	0.000	0.000
112	H	226	ASP	-1	-0.818	-0.908	14.410	-0.839	-0.839	0.000	0.000	0.000	0.000
113	H	227	GLN	0	-0.006	0.002	16.841	0.026	0.026	0.000	0.000	0.000	0.000
114	H	228	VAL	0	-0.012	-0.005	18.663	-0.021	-0.021	0.000	0.000	0.000	0.000
115	H	229	ILE	0	0.018	0.018	19.058	0.032	0.032	0.000	0.000	0.000	0.000
116	H	230	SER	0	0.030	-0.010	22.697	-0.004	-0.004	0.000	0.000	0.000	0.000
117	H	231	PRO	0	0.056	0.046	25.102	0.014	0.014	0.000	0.000	0.000	0.000
118	H	232	PHE	0	0.038	0.011	27.559	0.017	0.017	0.000	0.000	0.000	0.000
119	H	233	VAL	0	0.002	0.004	29.595	0.010	0.010	0.000	0.000	0.000	0.000
120	H	234	ILE	0	-0.014	-0.005	27.014	0.008	0.008	0.000	0.000	0.000	0.000
121	H	235	SER	0	0.040	0.017	30.459	0.012	0.012	0.000	0.000	0.000	0.000
122	H	236	GLY	0	0.016	0.007	32.851	0.008	0.008	0.000	0.000	0.000	0.000
123	H	237	ARG	1	0.931	0.964	30.335	0.119	0.119	0.000	0.000	0.000	0.000
124	H	238	LEU	0	0.056	0.042	31.218	0.006	0.006	0.000	0.000	0.000	0.000
125	H	239	MET	0	-0.030	-0.001	35.398	0.005	0.005	0.000	0.000	0.000	0.000
126	H	240	SER	0	-0.096	-0.058	38.247	0.004	0.004	0.000	0.000	0.000	0.000
127	H	241	ARG	1	0.860	0.913	36.470	0.051	0.051	0.000	0.000	0.000	0.000
128	H	242	SER	0	-0.053	-0.051	38.123	0.007	0.007	0.000	0.000	0.000	0.000
129	H	243	ILE	0	-0.072	-0.021	40.774	0.002	0.002	0.000	0.000	0.000	0.000
130	H	244	ASP	-1	-0.942	-0.958	44.187	-0.021	-0.021	0.000	0.000	0.000	0.000
131	H	245	ASP	-1	-0.883	-0.950	42.520	-0.006	-0.006	0.000	0.000	0.000	0.000
132	H	246	GLY	0	0.007	-0.003	39.347	0.003	0.003	0.000	0.000	0.000	0.000
133	H	247	TYR	0	-0.032	-0.019	37.917	0.002	0.002	0.000	0.000	0.000	0.000
134	H	248	GLU	-1	-0.824	-0.893	35.572	-0.036	-0.036	0.000	0.000	0.000	0.000
135	H	249	ALA	0	0.006	0.009	33.772	-0.002	-0.002	0.000	0.000	0.000	0.000
136	H	250	MET	0	0.008	0.004	32.998	0.003	0.003	0.000	0.000	0.000	0.000
137	H	251	PHE	0	0.010	0.001	31.185	0.006	0.006	0.000	0.000	0.000	0.000
138	H	252	VAL	0	-0.006	-0.014	28.573	0.003	0.003	0.000	0.000	0.000	0.000
139	H	253	GLN	0	-0.040	-0.022	28.394	-0.008	-0.008	0.000	0.000	0.000	0.000
140	H	254	ASP	-1	-0.849	-0.899	28.227	0.049	0.049	0.000	0.000	0.000	0.000
141	H	255	VAL	0	-0.075	-0.035	27.410	0.013	0.013	0.000	0.000	0.000	0.000
142	H	256	LEU	0	-0.008	-0.008	23.790	0.000	0.000	0.000	0.000	0.000	0.000
143	H	257	ALA	0	0.010	0.033	23.431	0.001	0.001	0.000	0.000	0.000	0.000
144	H	258	GLU	-1	-0.806	-0.901	20.267	0.206	0.206	0.000	0.000	0.000	0.000
145	H	259	GLU	-1	-0.900	-0.931	23.241	0.139	0.139	0.000	0.000	0.000	0.000
146	H	260	SER	0	-0.057	-0.033	26.534	0.003	0.003	0.000	0.000	0.000	0.000
147	H	261	THR	0	-0.071	-0.052	27.956	0.009	0.009	0.000	0.000	0.000	0.000
148	H	262	ARG	1	0.762	0.836	29.550	-0.067	-0.067	0.000	0.000	0.000	0.000
149	H	263	ARG	1	0.828	0.915	22.340	-0.173	-0.173	0.000	0.000	0.000	0.000
150	H	264	MET	0	-0.008	-0.009	23.758	0.001	0.001	0.000	0.000	0.000	0.000
151	H	265	VAL	0	-0.021	-0.013	20.423	0.015	0.015	0.000	0.000	0.000	0.000
152	H	266	GLU	-1	-0.899	-0.943	17.084	-0.155	-0.155	0.000	0.000	0.000	0.000
153	H	267	VAL	0	-0.066	-0.048	17.748	0.054	0.054	0.000	0.000	0.000	0.000
154	H	268	PRO	0	0.004	-0.001	13.741	-0.021	-0.021	0.000	0.000	0.000	0.000
155	H	269	ILE	0	0.003	0.016	16.768	0.060	0.060	0.000	0.000	0.000	0.000
156	H	270	PRO	0	-0.027	-0.019	15.303	-0.026	-0.026	0.000	0.000	0.000	0.000
157	H	271	GLU	-1	-0.893	-0.943	13.213	0.107	0.107	0.000	0.000	0.000	0.000
158	H	272	GLY	0	-0.058	-0.029	17.245	0.019	0.019	0.000	0.000	0.000	0.000
159	H	273	SER	0	-0.046	-0.040	19.523	-0.020	-0.020	0.000	0.000	0.000	0.000
160	H	274	LYS	1	0.847	0.928	23.182	-0.221	-0.221	0.000	0.000	0.000	0.000
161	H	275	LEU	0	0.051	0.026	24.097	-0.007	-0.007	0.000	0.000	0.000	0.000
162	H	276	GLU	-1	-0.856	-0.925	22.301	-0.031	-0.031	0.000	0.000	0.000	0.000
163	H	277	GLY	0	-0.038	-0.010	25.068	0.004	0.004	0.000	0.000	0.000	0.000
164	H	278	VAL	0	-0.058	-0.017	27.975	-0.004	-0.004	0.000	0.000	0.000	0.000
165	H	279	SER	0	-0.032	-0.047	28.982	-0.006	-0.006	0.000	0.000	0.000	0.000
166	H	280	VAL	0	0.012	-0.009	29.260	0.010	0.010	0.000	0.000	0.000	0.000
167	H	281	LEU	0	-0.055	-0.021	31.467	0.005	0.005	0.000	0.000	0.000	0.000
168	H	282	ASP	-1	-0.889	-0.912	32.710	0.022	0.022	0.000	0.000	0.000	0.000
169	H	283	ALA	0	-0.014	-0.004	29.466	0.007	0.007	0.000	0.000	0.000	0.000
170	H	284	ASP	-1	-0.889	-0.929	31.527	0.048	0.048	0.000	0.000	0.000	0.000
171	H	285	ILE	0	0.014	-0.002	26.631	0.008	0.008	0.000	0.000	0.000	0.000
172	H	286	HIS	0	0.020	0.015	30.576	0.008	0.008	0.000	0.000	0.000	0.000
173	H	287	ASP	-1	-0.934	-0.958	32.785	0.064	0.064	0.000	0.000	0.000	0.000
174	H	288	VAL	0	-0.027	-0.006	30.788	0.009	0.009	0.000	0.000	0.000	0.000
175	H	289	THR	0	-0.061	-0.047	27.390	0.019	0.019	0.000	0.000	0.000	0.000
176	H	290	GLY	0	-0.059	-0.024	30.123	0.011	0.011	0.000	0.000	0.000	0.000
177	H	291	VAL	0	-0.062	-0.026	26.024	-0.003	-0.003	0.000	0.000	0.000	0.000
178	H	292	ILE	0	0.031	0.020	29.307	-0.005	-0.005	0.000	0.000	0.000	0.000
179	H	293	ILE	0	-0.029	-0.018	26.546	-0.001	-0.001	0.000	0.000	0.000	0.000
180	H	294	ILE	0	0.000	-0.004	27.804	-0.005	-0.005	0.000	0.000	0.000	0.000
181	H	295	GLY	0	0.033	0.005	27.099	-0.010	-0.010	0.000	0.000	0.000	0.000
182	H	296	VAL	0	-0.056	-0.019	23.318	0.017	0.017	0.000	0.000	0.000	0.000
183	H	297	GLY	0	0.008	0.018	21.475	-0.012	-0.012	0.000	0.000	0.000	0.000
184	H	298	ARG	1	0.747	0.815	20.945	0.094	0.094	0.000	0.000	0.000	0.000
185	H	299	GLY	0	-0.014	-0.006	19.542	0.000	0.000	0.000	0.000	0.000	0.000
186	H	300	ASP	-1	-0.879	-0.945	17.880	-0.428	-0.428	0.000	0.000	0.000	0.000
187	H	301	GLU	-1	-0.895	-0.924	20.762	-0.143	-0.143	0.000	0.000	0.000	0.000
188	H	302	LEU	0	-0.056	-0.042	23.632	0.004	0.004	0.000	0.000	0.000	0.000
189	H	303	ILE	0	0.017	0.015	25.600	0.009	0.009	0.000	0.000	0.000	0.000
190	H	304	ILE	0	-0.014	-0.022	28.276	0.011	0.011	0.000	0.000	0.000	0.000
191	H	305	ASP	-1	-0.973	-0.982	30.098	-0.022	-0.022	0.000	0.000	0.000	0.000
192	H	306	PRO	0	-0.008	0.016	29.173	-0.003	-0.003	0.000	0.000	0.000	0.000
193	H	307	PRO	0	0.010	0.008	31.688	0.008	0.008	0.000	0.000	0.000	0.000
194	H	308	ARG	1	0.945	0.950	33.502	0.010	0.010	0.000	0.000	0.000	0.000
195	H	309	ASP	-1	-0.887	-0.954	34.619	-0.028	-0.028	0.000	0.000	0.000	0.000
196	H	310	TYR	0	-0.051	-0.029	24.627	-0.010	-0.010	0.000	0.000	0.000	0.000
197	H	311	SER	0	0.005	0.008	29.157	0.006	0.006	0.000	0.000	0.000	0.000
198	H	312	PHE	0	0.026	0.011	24.322	-0.014	-0.014	0.000	0.000	0.000	0.000
199	H	313	ARG	1	0.917	0.958	22.163	0.096	0.096	0.000	0.000	0.000	0.000
200	H	314	ALA	0	0.010	0.004	17.909	0.006	0.006	0.000	0.000	0.000	0.000
201	H	315	GLY	0	-0.052	-0.029	16.073	-0.038	-0.038	0.000	0.000	0.000	0.000
202	H	316	ASP	-1	-0.748	-0.831	17.098	-0.110	-0.110	0.000	0.000	0.000	0.000
203	H	317	ILE	0	-0.035	-0.020	15.516	0.036	0.036	0.000	0.000	0.000	0.000
204	H	318	ILE	0	0.000	0.012	19.339	-0.013	-0.013	0.000	0.000	0.000	0.000
205	H	319	LEU	0	0.034	0.018	21.346	0.011	0.011	0.000	0.000	0.000	0.000
206	H	320	GLY	0	0.025	0.003	23.579	-0.003	-0.003	0.000	0.000	0.000	0.000
207	H	321	ILE	0	-0.019	0.000	25.361	0.005	0.005	0.000	0.000	0.000	0.000
208	H	322	GLY	0	0.017	-0.003	27.267	-0.001	-0.001	0.000	0.000	0.000	0.000
209	H	323	LYS	1	0.870	0.936	27.624	-0.109	-0.109	0.000	0.000	0.000	0.000
210	H	324	PRO	0	0.036	0.017	25.029	0.005	0.005	0.000	0.000	0.000	0.000
211	H	325	GLU	-1	-0.810	-0.902	25.427	0.153	0.153	0.000	0.000	0.000	0.000
212	H	326	GLU	-1	-0.802	-0.848	27.842	0.087	0.087	0.000	0.000	0.000	0.000
213	H	327	ILE	0	0.065	0.029	21.898	0.005	0.005	0.000	0.000	0.000	0.000
214	H	328	GLU	-1	-0.876	-0.934	20.774	0.348	0.348	0.000	0.000	0.000	0.000
215	H	329	ARG	1	0.869	0.942	23.644	-0.112	-0.112	0.000	0.000	0.000	0.000
216	H	330	LEU	0	0.052	0.034	22.423	0.002	0.002	0.000	0.000	0.000	0.000
217	H	331	LYS	1	0.882	0.923	17.677	-0.322	-0.322	0.000	0.000	0.000	0.000
218	H	332	ASN	0	-0.091	-0.061	21.285	0.019	0.019	0.000	0.000	0.000	0.000
219	H	333	TYR	0	-0.071	-0.039	23.416	0.000	0.000	0.000	0.000	0.000	0.000
220	H	334	ILE	0	0.036	0.028	19.695	-0.010	-0.010	0.000	0.000	0.000	0.000
221	H	335	SER	0	-0.032	-0.009	19.482	-0.010	-0.010	0.000	0.000	0.000	0.000
222	H	336	ALA	0	0.002	-0.005	19.207	-0.033	-0.033	0.000	0.000	0.000	0.000

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