FMO DATABASE

FMODB ID: 942R2

Calculation Name: 4X80-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4X80

Chain ID: H

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	221
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2274868.016382
FMO2-HF: Nuclear repulsion	2189528.180484
FMO2-HF: Total energy	-85339.835898
FMO2-MP2: Total energy	-85585.646626

3D Structure Molmil

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:1:GLU)

Summations of interaction energy for fragment #1(H:1:GLU)

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.
-31.87	-29.659	-0.007	-0.902	-1.303	0.005

Interaction energy analysis for fragmet #1(H:1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.974 / q_NPA : -0.998

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	3	LYS	1	0.938	0.968	3.543	-53.082	-50.988	-0.005	-0.828	-1.261	0.005
4	H	4	LEU	0	-0.002	-0.009	5.493	-2.006	-2.006	0.000	0.000	0.000	0.000
5	H	5	GLU	-1	-0.916	-0.951	8.285	31.886	31.886	0.000	0.000	0.000	0.000
6	H	6	GLU	-1	-0.762	-0.869	10.773	19.343	19.343	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.022	-0.019	14.527	0.011	0.011	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.006	-0.007	17.352	-0.370	-0.370	0.000	0.000	0.000	0.000
9	H	9	GLY	0	-0.005	0.017	20.624	-0.638	-0.638	0.000	0.000	0.000	0.000
10	H	10	GLY	0	0.029	0.002	22.554	0.074	0.074	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.032	-0.007	25.817	-0.077	-0.077	0.000	0.000	0.000	0.000
12	H	12	VAL	0	-0.021	-0.003	29.529	-0.103	-0.103	0.000	0.000	0.000	0.000
13	H	13	GLN	0	0.028	0.024	31.824	-0.087	-0.087	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.010	-0.019	34.666	0.125	0.125	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.031	-0.003	35.809	-0.191	-0.191	0.000	0.000	0.000	0.000
16	H	16	GLY	0	-0.030	-0.003	34.174	-0.063	-0.063	0.000	0.000	0.000	0.000
17	H	17	SER	0	-0.017	-0.027	30.949	0.006	0.006	0.000	0.000	0.000	0.000
18	H	18	MET	0	-0.005	0.004	25.111	0.141	0.141	0.000	0.000	0.000	0.000
19	H	19	LYS	1	0.923	0.975	22.592	-13.087	-13.087	0.000	0.000	0.000	0.000
20	H	20	LEU	0	0.011	0.019	19.895	0.283	0.283	0.000	0.000	0.000	0.000
21	H	21	SER	0	-0.031	-0.039	17.564	-0.537	-0.537	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.060	-0.036	13.361	-0.074	-0.074	0.000	0.000	0.000	0.000
23	H	23	ALA	0	0.011	0.024	11.329	-0.912	-0.912	0.000	0.000	0.000	0.000
24	H	24	ALA	0	0.028	0.010	9.579	1.537	1.537	0.000	0.000	0.000	0.000
25	H	25	SER	0	0.005	-0.009	5.004	0.702	0.702	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.035	0.015	3.963	0.843	0.870	-0.001	-0.061	0.034	0.000
27	H	27	PHE	0	-0.066	-0.033	4.675	-0.838	-0.748	-0.001	-0.013	-0.076	0.000
28	H	28	THR	0	0.035	0.020	7.962	0.238	0.238	0.000	0.000	0.000	0.000
29	H	29	SER	0	0.060	0.011	11.605	-0.762	-0.762	0.000	0.000	0.000	0.000
30	H	30	SER	0	-0.006	-0.002	13.308	-1.001	-1.001	0.000	0.000	0.000	0.000
31	H	31	ASP	-1	-0.900	-0.929	15.079	14.875	14.875	0.000	0.000	0.000	0.000
32	H	32	ALA	0	-0.004	0.002	13.778	0.028	0.028	0.000	0.000	0.000	0.000
33	H	33	TRP	0	-0.059	-0.016	15.916	-0.751	-0.751	0.000	0.000	0.000	0.000
34	H	34	MET	0	-0.003	0.006	13.198	0.997	0.997	0.000	0.000	0.000	0.000
35	H	35	ASH	0	-0.016	-0.048	17.161	-0.808	-0.808	0.000	0.000	0.000	0.000
36	H	36	TRP	0	-0.004	0.020	17.370	0.825	0.825	0.000	0.000	0.000	0.000
37	H	37	VAL	0	-0.003	-0.015	19.173	-0.785	-0.785	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.818	0.925	20.250	-10.163	-10.163	0.000	0.000	0.000	0.000
39	H	39	GLN	0	0.037	0.028	21.301	0.296	0.296	0.000	0.000	0.000	0.000
40	H	40	SER	0	0.027	0.015	23.862	0.123	0.123	0.000	0.000	0.000	0.000
41	H	41	PRO	0	-0.009	-0.009	27.057	0.029	0.029	0.000	0.000	0.000	0.000
42	H	42	GLU	-1	-0.913	-0.952	29.426	9.506	9.506	0.000	0.000	0.000	0.000
43	H	43	LYS	1	0.905	0.950	29.804	-9.522	-9.522	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.020	0.033	27.022	0.041	0.041	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.032	-0.028	21.031	0.215	0.215	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.847	-0.927	24.491	9.817	9.817	0.000	0.000	0.000	0.000
47	H	47	TRP	0	0.020	0.011	22.143	0.149	0.149	0.000	0.000	0.000	0.000
48	H	48	VAL	0	-0.025	0.002	23.588	-0.556	-0.556	0.000	0.000	0.000	0.000
49	H	49	ALA	0	0.020	-0.009	23.503	-0.515	-0.515	0.000	0.000	0.000	0.000
50	H	50	GLU	-1	-0.792	-0.836	21.201	13.158	13.158	0.000	0.000	0.000	0.000
51	H	51	ILE	0	-0.049	-0.020	20.207	-0.668	-0.668	0.000	0.000	0.000	0.000
52	H	52	ARG	1	0.867	0.932	20.531	-10.853	-10.853	0.000	0.000	0.000	0.000
53	H	53	ASN	0	0.030	0.001	21.444	0.244	0.244	0.000	0.000	0.000	0.000
54	H	54	DLY	0	0.055	0.040	22.319	-0.630	-0.630	0.000	0.000	0.000	0.000
55	H	55	ALA	0	-0.018	-0.018	24.417	0.098	0.098	0.000	0.000	0.000	0.000
56	H	56	ASN	0	0.006	0.000	25.584	0.008	0.008	0.000	0.000	0.000	0.000
57	H	57	ASN	0	0.020	0.038	25.560	-0.605	-0.605	0.000	0.000	0.000	0.000
58	H	58	HIS	0	0.042	0.021	28.504	-0.193	-0.193	0.000	0.000	0.000	0.000
59	H	59	ALA	0	-0.039	-0.030	25.397	0.155	0.155	0.000	0.000	0.000	0.000
60	H	60	ARG	1	0.920	0.954	25.331	-10.388	-10.388	0.000	0.000	0.000	0.000
61	H	61	HIS	0	0.007	0.019	26.251	-0.567	-0.567	0.000	0.000	0.000	0.000
62	H	62	TYR	0	0.007	-0.005	26.699	0.471	0.471	0.000	0.000	0.000	0.000
63	H	63	ASN	0	0.007	0.006	28.136	-0.670	-0.670	0.000	0.000	0.000	0.000
64	H	64	GLU	-1	-0.870	-0.953	29.767	8.315	8.315	0.000	0.000	0.000	0.000
65	H	65	SER	0	-0.009	-0.003	31.642	-0.159	-0.159	0.000	0.000	0.000	0.000
66	H	66	VAL	0	0.008	0.008	28.362	-0.112	-0.112	0.000	0.000	0.000	0.000
67	H	67	LYS	1	0.947	0.979	31.670	-8.683	-8.683	0.000	0.000	0.000	0.000
68	H	68	GLY	0	-0.031	-0.010	33.528	-0.202	-0.202	0.000	0.000	0.000	0.000
69	H	69	ARG	1	0.726	0.862	32.165	-9.334	-9.334	0.000	0.000	0.000	0.000
70	H	70	PHE	0	0.026	0.003	26.741	0.183	0.183	0.000	0.000	0.000	0.000
71	H	71	THR	0	-0.058	-0.027	27.311	-0.269	-0.269	0.000	0.000	0.000	0.000
72	H	72	ILE	0	-0.010	0.007	20.939	0.283	0.283	0.000	0.000	0.000	0.000
73	H	73	SER	0	-0.056	-0.047	22.628	-0.490	-0.490	0.000	0.000	0.000	0.000
74	H	74	ARG	1	0.807	0.877	17.385	-14.265	-14.265	0.000	0.000	0.000	0.000
75	H	75	ASP	-1	-0.853	-0.921	19.262	13.518	13.518	0.000	0.000	0.000	0.000
76	H	76	ASP	-1	-0.780	-0.901	17.103	15.840	15.840	0.000	0.000	0.000	0.000
77	H	77	SER	0	-0.092	-0.039	16.637	0.772	0.772	0.000	0.000	0.000	0.000
78	H	78	LYS	1	0.923	0.963	16.607	-14.372	-14.372	0.000	0.000	0.000	0.000
79	H	79	SER	0	-0.013	0.006	11.747	1.132	1.132	0.000	0.000	0.000	0.000
80	H	80	SER	0	-0.023	-0.013	13.039	1.069	1.069	0.000	0.000	0.000	0.000
81	H	81	VAL	0	-0.006	0.003	15.446	-1.073	-1.073	0.000	0.000	0.000	0.000
82	H	82	TYR	0	-0.041	-0.033	17.732	0.199	0.199	0.000	0.000	0.000	0.000
83	H	83	LEU	0	0.004	0.002	20.490	-0.369	-0.369	0.000	0.000	0.000	0.000
84	H	84	GLN	0	-0.025	-0.014	23.094	-0.015	-0.015	0.000	0.000	0.000	0.000
85	H	85	MET	0	-0.004	0.017	24.543	-0.179	-0.179	0.000	0.000	0.000	0.000
86	H	86	ASN	0	0.091	0.030	28.422	0.097	0.097	0.000	0.000	0.000	0.000
87	H	87	SER	0	-0.023	-0.018	32.169	-0.099	-0.099	0.000	0.000	0.000	0.000
88	H	88	LEU	0	-0.009	0.011	28.739	-0.076	-0.076	0.000	0.000	0.000	0.000
89	H	89	ARG	1	0.986	0.985	32.709	-8.801	-8.801	0.000	0.000	0.000	0.000
90	H	90	ALA	0	0.070	0.036	32.534	0.277	0.277	0.000	0.000	0.000	0.000
91	H	91	GLU	-1	-0.907	-0.952	32.138	8.850	8.850	0.000	0.000	0.000	0.000
92	H	92	ASP	-1	-0.790	-0.879	28.989	9.973	9.973	0.000	0.000	0.000	0.000
93	H	93	SER	0	-0.014	-0.008	27.612	0.502	0.502	0.000	0.000	0.000	0.000
94	H	94	GLY	0	0.027	0.012	25.447	-0.175	-0.175	0.000	0.000	0.000	0.000
95	H	95	ILE	0	-0.042	-0.007	18.981	0.097	0.097	0.000	0.000	0.000	0.000
96	H	96	TYR	0	-0.049	-0.056	20.276	-0.219	-0.219	0.000	0.000	0.000	0.000
97	H	97	TYR	0	0.006	-0.020	15.325	0.664	0.664	0.000	0.000	0.000	0.000
98	H	99	THR	0	-0.007	-0.036	13.657	0.905	0.905	0.000	0.000	0.000	0.000
99	H	100	ARG	1	0.840	0.905	9.436	-22.946	-22.946	0.000	0.000	0.000	0.000
100	H	101	THR	0	-0.005	-0.024	14.342	0.082	0.082	0.000	0.000	0.000	0.000
101	H	102	TYR	0	-0.010	-0.035	16.412	-0.606	-0.606	0.000	0.000	0.000	0.000
102	H	103	TYR	0	-0.010	0.019	10.151	0.845	0.845	0.000	0.000	0.000	0.000
103	H	104	TYR	0	0.011	-0.008	12.985	-0.185	-0.185	0.000	0.000	0.000	0.000
104	H	105	GLY	0	0.015	0.017	16.974	0.038	0.038	0.000	0.000	0.000	0.000
105	H	106	SER	0	0.003	0.002	19.786	-0.116	-0.116	0.000	0.000	0.000	0.000
106	H	107	SER	0	-0.024	0.000	20.765	-0.554	-0.554	0.000	0.000	0.000	0.000
107	H	108	TYR	0	0.004	-0.012	19.844	0.384	0.384	0.000	0.000	0.000	0.000
108	H	109	GLY	0	-0.001	0.005	20.133	-0.488	-0.488	0.000	0.000	0.000	0.000
109	H	110	TYR	0	-0.007	0.006	16.569	-0.512	-0.512	0.000	0.000	0.000	0.000
110	H	111	CYS	0	-0.045	-0.014	15.560	0.155	0.155	0.000	0.000	0.000	0.000
111	H	112	ASP	-1	-0.780	-0.873	12.030	20.540	20.540	0.000	0.000	0.000	0.000
112	H	113	VAL	0	-0.030	-0.004	8.232	1.571	1.571	0.000	0.000	0.000	0.000
113	H	114	TRP	0	-0.004	-0.023	10.430	-1.956	-1.956	0.000	0.000	0.000	0.000
114	H	115	GLY	0	0.041	0.032	10.300	2.103	2.103	0.000	0.000	0.000	0.000
115	H	116	THR	0	-0.063	-0.027	10.677	-0.316	-0.316	0.000	0.000	0.000	0.000
116	H	117	GLY	0	0.002	-0.002	12.886	-1.237	-1.237	0.000	0.000	0.000	0.000
117	H	118	THR	0	-0.050	-0.025	16.115	0.042	0.042	0.000	0.000	0.000	0.000
118	H	119	THR	0	0.008	-0.008	18.661	-0.218	-0.218	0.000	0.000	0.000	0.000
119	H	120	VAL	0	-0.005	0.007	22.266	-0.140	-0.140	0.000	0.000	0.000	0.000
120	H	121	THR	0	-0.013	-0.011	25.283	-0.165	-0.165	0.000	0.000	0.000	0.000
121	H	122	VAL	0	-0.003	0.003	28.779	-0.098	-0.098	0.000	0.000	0.000	0.000
122	H	123	SER	0	0.006	-0.019	31.880	-0.313	-0.313	0.000	0.000	0.000	0.000
123	H	124	SER	0	0.012	0.001	35.011	0.099	0.099	0.000	0.000	0.000	0.000
124	H	125	DAL	0	0.001	0.009	37.259	-0.171	-0.171	0.000	0.000	0.000	0.000
125	H	126	LYS	1	0.963	0.983	36.356	-7.320	-7.320	0.000	0.000	0.000	0.000
126	H	127	THR	0	-0.003	-0.012	32.782	0.010	0.010	0.000	0.000	0.000	0.000
127	H	128	THR	0	-0.041	-0.019	35.145	-0.309	-0.309	0.000	0.000	0.000	0.000
128	H	129	PRO	0	0.011	0.009	34.600	0.248	0.248	0.000	0.000	0.000	0.000
129	H	130	PRO	0	0.009	0.013	32.951	-0.222	-0.222	0.000	0.000	0.000	0.000
130	H	131	SER	0	-0.038	-0.008	36.148	-0.165	-0.165	0.000	0.000	0.000	0.000
131	H	132	VAL	0	0.009	-0.004	34.700	0.104	0.104	0.000	0.000	0.000	0.000
132	H	133	TYR	0	-0.016	-0.022	37.689	-0.203	-0.203	0.000	0.000	0.000	0.000
133	H	134	PRO	0	-0.012	0.000	39.317	0.179	0.179	0.000	0.000	0.000	0.000
134	H	135	LEU	0	-0.022	-0.014	38.925	-0.200	-0.200	0.000	0.000	0.000	0.000
135	H	136	ALA	0	0.008	0.004	41.320	0.142	0.142	0.000	0.000	0.000	0.000
136	H	137	PRO	0	0.006	-0.002	43.027	-0.108	-0.108	0.000	0.000	0.000	0.000
137	H	138	GLY	0	0.022	0.022	45.995	-0.074	-0.074	0.000	0.000	0.000	0.000
138	H	139	SER	0	-0.002	-0.018	49.797	0.015	0.015	0.000	0.000	0.000	0.000
139	H	140	ALA	0	0.013	0.006	52.440	-0.015	-0.015	0.000	0.000	0.000	0.000
140	H	141	ALA	0	-0.031	-0.003	49.373	-0.052	-0.052	0.000	0.000	0.000	0.000
141	H	142	GLN	0	0.015	-0.003	51.467	-0.062	-0.062	0.000	0.000	0.000	0.000
142	H	143	THR	0	-0.055	-0.010	46.193	0.067	0.067	0.000	0.000	0.000	0.000
143	H	144	ASN	0	0.024	0.023	45.340	-0.193	-0.193	0.000	0.000	0.000	0.000
144	H	145	SER	0	0.055	0.027	43.926	0.031	0.031	0.000	0.000	0.000	0.000
145	H	146	MET	0	-0.038	0.001	38.070	0.213	0.213	0.000	0.000	0.000	0.000
146	H	147	VAL	0	0.015	0.004	40.522	-0.204	-0.204	0.000	0.000	0.000	0.000
147	H	148	THR	0	-0.009	-0.016	37.730	0.182	0.182	0.000	0.000	0.000	0.000
148	H	149	LEU	0	-0.024	-0.005	37.679	-0.223	-0.223	0.000	0.000	0.000	0.000
149	H	150	GLY	0	0.039	-0.005	36.504	0.184	0.184	0.000	0.000	0.000	0.000
150	H	151	CYS	0	-0.068	0.006	31.928	0.108	0.108	0.000	0.000	0.000	0.000
151	H	152	LEU	0	-0.012	-0.003	36.240	0.096	0.096	0.000	0.000	0.000	0.000
152	H	153	VAL	0	0.015	0.009	32.674	-0.131	-0.131	0.000	0.000	0.000	0.000
153	H	154	LYS	1	0.953	0.960	35.849	-7.557	-7.557	0.000	0.000	0.000	0.000
154	H	155	GLY	0	0.018	0.016	38.367	-0.015	-0.015	0.000	0.000	0.000	0.000
155	H	156	TYR	0	0.017	0.002	30.910	-0.129	-0.129	0.000	0.000	0.000	0.000
156	H	157	PHE	0	0.042	0.033	33.440	0.038	0.038	0.000	0.000	0.000	0.000
157	H	158	PRO	0	0.000	0.018	29.400	-0.162	-0.162	0.000	0.000	0.000	0.000
158	H	159	GLU	-1	-0.782	-0.879	27.235	10.782	10.782	0.000	0.000	0.000	0.000
159	H	160	PRO	0	-0.025	-0.014	23.715	0.143	0.143	0.000	0.000	0.000	0.000
160	H	161	VAL	0	0.003	-0.008	26.825	-0.093	-0.093	0.000	0.000	0.000	0.000
161	H	162	THR	0	-0.043	-0.024	22.547	0.333	0.333	0.000	0.000	0.000	0.000
162	H	163	VAL	0	0.012	-0.009	25.703	-0.295	-0.295	0.000	0.000	0.000	0.000
163	H	164	THR	0	-0.040	-0.032	23.984	0.343	0.343	0.000	0.000	0.000	0.000
164	H	165	TRP	0	0.048	0.015	27.230	-0.592	-0.592	0.000	0.000	0.000	0.000
165	H	166	ASN	0	-0.042	-0.040	28.710	0.148	0.148	0.000	0.000	0.000	0.000
166	H	167	SER	0	0.017	-0.002	27.054	0.087	0.087	0.000	0.000	0.000	0.000
167	H	168	GLY	0	0.006	0.012	24.299	0.475	0.475	0.000	0.000	0.000	0.000
168	H	169	SER	0	-0.066	-0.028	24.953	0.358	0.358	0.000	0.000	0.000	0.000
169	H	170	LEU	0	-0.018	-0.008	26.874	-0.274	-0.274	0.000	0.000	0.000	0.000
170	H	171	SER	0	0.040	0.013	24.384	-0.037	-0.037	0.000	0.000	0.000	0.000
171	H	172	SER	0	-0.011	-0.005	26.500	0.051	0.051	0.000	0.000	0.000	0.000
172	H	173	GLY	0	0.021	0.009	28.920	-0.244	-0.244	0.000	0.000	0.000	0.000
173	H	174	VAL	0	-0.034	-0.014	27.761	-0.369	-0.369	0.000	0.000	0.000	0.000
174	H	175	HIS	0	0.010	0.007	29.889	0.372	0.372	0.000	0.000	0.000	0.000
175	H	176	THR	0	-0.024	-0.018	27.799	-0.429	-0.429	0.000	0.000	0.000	0.000
176	H	177	PHE	0	-0.029	-0.012	29.570	0.208	0.208	0.000	0.000	0.000	0.000
177	H	178	PRO	0	0.020	-0.001	29.788	0.095	0.095	0.000	0.000	0.000	0.000
178	H	179	ALA	0	0.009	0.024	31.002	-0.342	-0.342	0.000	0.000	0.000	0.000
179	H	180	VAL	0	-0.009	-0.003	33.011	0.005	0.005	0.000	0.000	0.000	0.000
180	H	181	LEU	0	-0.015	-0.007	35.597	-0.052	-0.052	0.000	0.000	0.000	0.000
181	H	182	GLN	0	-0.042	-0.031	37.413	-0.096	-0.096	0.000	0.000	0.000	0.000
182	H	183	SER	0	-0.032	-0.022	41.041	-0.032	-0.032	0.000	0.000	0.000	0.000
183	H	184	ASP	-1	-0.907	-0.956	38.760	7.795	7.795	0.000	0.000	0.000	0.000
184	H	185	LEU	0	-0.026	-0.005	37.658	0.116	0.116	0.000	0.000	0.000	0.000
185	H	186	TYR	0	0.029	0.015	32.383	-0.063	-0.063	0.000	0.000	0.000	0.000
186	H	187	THR	0	-0.038	-0.025	36.015	-0.166	-0.166	0.000	0.000	0.000	0.000
187	H	188	LEU	0	0.021	0.027	29.974	0.033	0.033	0.000	0.000	0.000	0.000
188	H	189	SER	0	0.003	0.003	34.643	-0.081	-0.081	0.000	0.000	0.000	0.000
189	H	190	SER	0	0.020	0.016	31.235	0.263	0.263	0.000	0.000	0.000	0.000
190	H	191	SER	0	0.018	0.008	33.500	-0.207	-0.207	0.000	0.000	0.000	0.000
191	H	192	VAL	0	0.040	0.024	32.323	0.330	0.330	0.000	0.000	0.000	0.000
192	H	193	THR	0	0.003	0.014	34.271	-0.421	-0.421	0.000	0.000	0.000	0.000
193	H	194	VAL	0	-0.013	-0.005	34.862	0.274	0.274	0.000	0.000	0.000	0.000
194	H	195	PRO	0	0.044	0.005	36.820	-0.231	-0.231	0.000	0.000	0.000	0.000
195	H	196	SER	0	0.015	-0.024	40.025	0.097	0.097	0.000	0.000	0.000	0.000
196	H	197	SER	0	-0.020	0.003	41.993	-0.058	-0.058	0.000	0.000	0.000	0.000
197	H	198	THR	0	-0.037	-0.012	36.794	0.031	0.031	0.000	0.000	0.000	0.000
198	H	199	TRP	0	-0.028	0.005	39.893	0.049	0.049	0.000	0.000	0.000	0.000
199	H	200	PRO	0	-0.046	-0.049	41.609	-0.110	-0.110	0.000	0.000	0.000	0.000
200	H	201	SER	0	-0.050	-0.104	41.595	0.046	0.046	0.000	0.000	0.000	0.000
201	H	202	GLN	0	0.316	0.147	37.226	-0.031	-0.031	0.000	0.000	0.000	0.000
202	H	203	THR	0	-0.214	-0.036	37.696	-0.279	-0.279	0.000	0.000	0.000	0.000
203	H	204	VAL	0	0.075	0.062	34.738	0.229	0.229	0.000	0.000	0.000	0.000
204	H	205	THR	0	-0.030	-0.035	33.454	-0.305	-0.305	0.000	0.000	0.000	0.000
205	H	207	ASN	0	0.012	0.004	28.210	0.111	0.111	0.000	0.000	0.000	0.000
206	H	208	VAL	0	0.022	0.014	29.270	0.246	0.246	0.000	0.000	0.000	0.000
207	H	209	ALA	0	-0.012	-0.002	26.416	-0.192	-0.192	0.000	0.000	0.000	0.000
208	H	210	HIS	0	0.007	0.001	27.936	0.073	0.073	0.000	0.000	0.000	0.000
209	H	211	PRO	0	0.019	-0.004	24.329	-0.237	-0.237	0.000	0.000	0.000	0.000
210	H	212	ALA	0	0.009	0.010	26.785	-0.097	-0.097	0.000	0.000	0.000	0.000
211	H	213	SER	0	-0.008	-0.025	29.093	-0.265	-0.265	0.000	0.000	0.000	0.000
212	H	214	SER	0	-0.040	-0.009	29.283	-0.145	-0.145	0.000	0.000	0.000	0.000
213	H	215	THR	0	-0.005	0.007	30.326	-0.262	-0.262	0.000	0.000	0.000	0.000
214	H	216	LYS	1	0.961	0.958	25.171	-11.673	-11.673	0.000	0.000	0.000	0.000
215	H	217	VAL	0	-0.019	0.004	30.994	-0.259	-0.259	0.000	0.000	0.000	0.000
216	H	218	ASP	-1	-0.815	-0.882	31.609	10.443	10.443	0.000	0.000	0.000	0.000
217	H	219	LYS	1	0.907	0.950	34.318	-8.165	-8.165	0.000	0.000	0.000	0.000
218	H	220	LYS	1	0.964	0.990	36.861	-7.646	-7.646	0.000	0.000	0.000	0.000
219	H	221	ILE	0	-0.012	-0.008	37.513	-0.197	-0.197	0.000	0.000	0.000	0.000
220	H	222	VAL	0	-0.043	-0.024	40.431	-0.010	-0.010	0.000	0.000	0.000	0.000
221	H	223	PRO	0	0.032	0.025	44.065	-0.068	-0.068	0.000	0.000	0.000	0.000

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