FMO DATABASE

FMODB ID: QY39Y

Calculation Name: 3ZSF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZSF

Chain ID: A

ChEMBL ID:

UniProt ID: Q5F9M1

Base Structure: X-ray

Registration Date: 2023-09-20

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	237
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2673335.699088
FMO2-HF: Nuclear repulsion	2585609.083047
FMO2-HF: Total energy	-87726.616041
FMO2-MP2: Total energy	-87987.459203

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:39:GLY)

Summations of interaction energy for fragment #1(A:39:GLY)

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.
-4.21	-1.126	0.261	-1.57	-1.774	0.003

Interaction energy analysis for fragmet #1(A:39:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.004

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	41	LEU	0	0.016	-0.002	3.828	1.532	2.173	0.001	-0.359	-0.282	0.001
4	A	42	ILE	0	0.032	0.013	6.644	0.578	0.578	0.000	0.000	0.000	0.000
5	A	43	GLU	-1	-0.815	-0.863	3.278	-2.170	-1.138	0.076	-0.556	-0.552	-0.003
6	A	44	ARG	1	0.777	0.864	3.374	-1.709	-0.298	0.184	-0.655	-0.940	0.005
7	A	45	ILE	0	-0.016	-0.003	5.594	-0.274	-0.274	0.000	0.000	0.000	0.000
8	A	46	ASN	0	0.022	-0.001	8.263	-0.049	-0.049	0.000	0.000	0.000	0.000
9	A	47	ASN	0	-0.037	-0.009	5.224	-0.428	-0.428	0.000	0.000	0.000	0.000
10	A	48	LYS	1	0.747	0.869	8.522	-0.570	-0.570	0.000	0.000	0.000	0.000
11	A	49	GLY	0	0.073	0.049	7.048	0.060	0.060	0.000	0.000	0.000	0.000
12	A	50	THR	0	-0.043	-0.025	6.993	-0.623	-0.623	0.000	0.000	0.000	0.000
13	A	51	VAL	0	0.009	0.006	7.359	0.301	0.301	0.000	0.000	0.000	0.000
14	A	52	THR	0	-0.044	-0.034	9.206	-0.110	-0.110	0.000	0.000	0.000	0.000
15	A	53	VAL	0	0.018	-0.006	11.527	-0.070	-0.070	0.000	0.000	0.000	0.000
16	A	54	GLY	0	0.004	0.008	15.082	0.008	0.008	0.000	0.000	0.000	0.000
17	A	55	THR	0	-0.026	-0.031	17.599	0.007	0.007	0.000	0.000	0.000	0.000
18	A	56	GLU	-1	-0.763	-0.888	21.191	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	57	GLY	0	-0.018	0.007	24.350	0.001	0.001	0.000	0.000	0.000	0.000
20	A	58	THR	0	-0.040	-0.038	25.658	0.002	0.002	0.000	0.000	0.000	0.000
21	A	59	TYR	0	0.035	0.017	28.567	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	60	ALA	0	-0.016	0.012	30.024	0.005	0.005	0.000	0.000	0.000	0.000
23	A	61	PRO	0	-0.028	-0.001	32.210	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	62	PHE	0	0.034	0.005	27.912	0.006	0.006	0.000	0.000	0.000	0.000
25	A	63	THR	0	-0.023	-0.035	23.671	0.011	0.011	0.000	0.000	0.000	0.000
26	A	64	TYR	0	-0.025	0.004	26.596	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	65	HIS	1	0.807	0.877	24.948	-0.048	-0.048	0.000	0.000	0.000	0.000
28	A	66	ASP	-1	-0.812	-0.913	29.333	0.066	0.066	0.000	0.000	0.000	0.000
29	A	67	LYS	1	0.829	0.881	31.890	-0.057	-0.057	0.000	0.000	0.000	0.000
30	A	68	ASP	-1	-0.842	-0.889	32.008	0.060	0.060	0.000	0.000	0.000	0.000
31	A	69	GLY	0	0.009	0.007	30.024	0.003	0.003	0.000	0.000	0.000	0.000
32	A	70	LYS	1	0.845	0.933	25.359	-0.111	-0.111	0.000	0.000	0.000	0.000
33	A	71	LEU	0	-0.035	0.009	21.369	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	72	THR	0	0.007	-0.043	25.030	0.013	0.013	0.000	0.000	0.000	0.000
35	A	73	GLY	0	0.036	0.017	26.667	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	74	TYR	0	-0.027	-0.034	26.829	0.011	0.011	0.000	0.000	0.000	0.000
37	A	75	ASP	-1	-0.714	-0.825	23.684	0.032	0.032	0.000	0.000	0.000	0.000
38	A	76	VAL	0	-0.022	0.006	21.672	0.011	0.011	0.000	0.000	0.000	0.000
39	A	77	GLU	-1	-0.753	-0.844	22.145	0.142	0.142	0.000	0.000	0.000	0.000
40	A	78	VAL	0	0.032	0.017	22.590	0.014	0.014	0.000	0.000	0.000	0.000
41	A	79	THR	0	-0.037	-0.022	17.644	0.011	0.011	0.000	0.000	0.000	0.000
42	A	80	ARG	1	0.744	0.840	18.714	-0.114	-0.114	0.000	0.000	0.000	0.000
43	A	81	ALA	0	0.044	0.034	19.986	0.026	0.026	0.000	0.000	0.000	0.000
44	A	82	VAL	0	0.010	0.004	17.102	0.009	0.009	0.000	0.000	0.000	0.000
45	A	83	ALA	0	-0.061	-0.039	15.608	0.025	0.025	0.000	0.000	0.000	0.000
46	A	84	GLU	-1	-0.935	-0.973	16.390	0.247	0.247	0.000	0.000	0.000	0.000
47	A	85	LYS	1	0.842	0.924	18.895	-0.133	-0.133	0.000	0.000	0.000	0.000
48	A	86	LEU	0	-0.051	-0.015	13.753	0.006	0.006	0.000	0.000	0.000	0.000
49	A	87	GLY	0	0.016	0.018	14.022	0.080	0.080	0.000	0.000	0.000	0.000
50	A	88	VAL	0	-0.075	-0.018	10.808	0.109	0.109	0.000	0.000	0.000	0.000
51	A	89	LYS	1	0.896	0.934	11.473	-0.801	-0.801	0.000	0.000	0.000	0.000
52	A	90	VAL	0	0.000	-0.009	12.015	0.083	0.083	0.000	0.000	0.000	0.000
53	A	91	GLU	-1	-0.864	-0.922	12.025	0.411	0.411	0.000	0.000	0.000	0.000
54	A	92	PHE	0	0.017	-0.001	14.250	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	93	LYS	1	0.855	0.932	12.455	-0.168	-0.168	0.000	0.000	0.000	0.000
56	A	94	GLU	-1	-0.782	-0.879	17.399	0.042	0.042	0.000	0.000	0.000	0.000
57	A	95	THR	0	-0.032	-0.018	19.915	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	96	GLN	0	0.048	0.028	22.397	0.009	0.009	0.000	0.000	0.000	0.000
59	A	97	TRP	0	0.029	0.010	24.254	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	98	ASP	-1	-0.894	-0.957	24.269	-0.071	-0.071	0.000	0.000	0.000	0.000
61	A	99	SER	0	-0.061	-0.034	21.961	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	100	MET	0	-0.065	0.005	20.015	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	101	MET	0	0.079	0.037	19.167	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	102	ALA	0	-0.017	-0.007	19.472	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	103	GLY	0	0.014	-0.008	17.522	-0.033	-0.033	0.000	0.000	0.000	0.000
66	A	104	LEU	0	-0.010	0.018	14.162	-0.040	-0.040	0.000	0.000	0.000	0.000
67	A	105	LYS	1	0.962	0.996	14.758	0.168	0.168	0.000	0.000	0.000	0.000
68	A	106	ALA	0	-0.121	-0.059	15.862	-0.043	-0.043	0.000	0.000	0.000	0.000
69	A	107	GLY	0	0.019	0.013	11.834	-0.047	-0.047	0.000	0.000	0.000	0.000
70	A	108	ARG	1	0.891	0.947	10.867	0.155	0.155	0.000	0.000	0.000	0.000
71	A	109	PHE	0	-0.021	-0.020	11.256	0.066	0.066	0.000	0.000	0.000	0.000
72	A	110	ASP	-1	-0.765	-0.834	8.010	-0.198	-0.198	0.000	0.000	0.000	0.000
73	A	111	VAL	0	0.004	0.000	11.149	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	112	VAL	0	-0.033	-0.002	14.609	0.020	0.020	0.000	0.000	0.000	0.000
75	A	113	ALA	0	0.016	0.005	18.090	0.002	0.002	0.000	0.000	0.000	0.000
76	A	114	ASN	0	-0.016	-0.040	20.764	0.014	0.014	0.000	0.000	0.000	0.000
77	A	115	GLN	0	-0.006	-0.002	24.139	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	116	VAL	0	0.031	0.037	23.154	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	117	GLY	0	0.080	0.028	25.585	0.003	0.003	0.000	0.000	0.000	0.000
80	A	118	LEU	0	-0.069	-0.027	23.081	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	119	THR	0	0.078	0.038	27.013	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	120	SER	0	-0.010	0.007	29.499	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	121	PRO	0	0.088	0.039	28.868	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	122	GLU	-1	-0.824	-0.892	28.487	-0.101	-0.101	0.000	0.000	0.000	0.000
85	A	123	ARG	1	0.819	0.870	24.851	0.084	0.084	0.000	0.000	0.000	0.000
86	A	124	GLN	0	-0.011	-0.004	24.129	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	125	ALA	0	-0.001	0.012	23.957	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	126	THR	0	-0.067	-0.040	21.487	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	127	PHE	0	-0.044	-0.027	18.217	-0.025	-0.025	0.000	0.000	0.000	0.000
90	A	128	ASP	-1	-0.785	-0.867	18.127	-0.174	-0.174	0.000	0.000	0.000	0.000
91	A	129	LYS	1	0.776	0.868	19.695	0.040	0.040	0.000	0.000	0.000	0.000
92	A	130	SER	0	-0.017	-0.011	19.474	0.000	0.000	0.000	0.000	0.000	0.000
93	A	131	GLU	-1	-0.834	-0.918	21.149	0.005	0.005	0.000	0.000	0.000	0.000
94	A	132	PRO	0	-0.074	-0.033	23.757	0.008	0.008	0.000	0.000	0.000	0.000
95	A	133	TYR	0	-0.009	-0.034	22.032	0.006	0.006	0.000	0.000	0.000	0.000
96	A	134	SER	0	0.010	0.012	26.624	0.007	0.007	0.000	0.000	0.000	0.000
97	A	135	TRP	0	-0.006	0.015	29.811	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	136	SER	0	-0.007	-0.018	32.780	0.004	0.004	0.000	0.000	0.000	0.000
99	A	137	GLY	0	0.055	0.020	35.199	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	138	ALA	0	-0.038	0.001	38.260	0.002	0.002	0.000	0.000	0.000	0.000
101	A	139	VAL	0	-0.003	0.003	41.547	0.001	0.001	0.000	0.000	0.000	0.000
102	A	140	LEU	0	-0.020	-0.009	44.113	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	141	VAL	0	-0.013	-0.002	46.383	0.002	0.002	0.000	0.000	0.000	0.000
104	A	142	ALA	0	0.055	0.026	49.173	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	143	HIS	0	0.012	-0.006	52.733	0.002	0.002	0.000	0.000	0.000	0.000
106	A	144	ASN	0	0.070	0.014	53.366	0.000	0.000	0.000	0.000	0.000	0.000
107	A	145	ASP	-1	-0.830	-0.875	55.677	0.005	0.005	0.000	0.000	0.000	0.000
108	A	146	SER	0	0.004	0.017	55.881	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	147	ASN	0	0.017	0.000	57.297	0.000	0.000	0.000	0.000	0.000	0.000
110	A	148	ILE	0	0.015	0.011	53.639	0.000	0.000	0.000	0.000	0.000	0.000
111	A	149	LYS	1	0.844	0.920	53.220	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	150	SER	0	-0.028	-0.032	51.197	0.000	0.000	0.000	0.000	0.000	0.000
113	A	151	ILE	0	0.043	0.014	47.595	0.000	0.000	0.000	0.000	0.000	0.000
114	A	152	ALA	0	0.012	0.006	51.484	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	153	ASP	-1	-0.852	-0.915	54.927	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	154	ILE	0	0.049	0.018	51.408	0.000	0.000	0.000	0.000	0.000	0.000
117	A	155	LYS	1	0.930	0.987	55.771	0.009	0.009	0.000	0.000	0.000	0.000
118	A	156	GLY	0	-0.030	-0.027	57.538	0.001	0.001	0.000	0.000	0.000	0.000
119	A	157	VAL	0	-0.047	-0.004	57.116	0.000	0.000	0.000	0.000	0.000	0.000
120	A	158	LYS	1	0.892	0.953	57.432	0.003	0.003	0.000	0.000	0.000	0.000
121	A	159	THR	0	0.023	0.000	51.735	0.001	0.001	0.000	0.000	0.000	0.000
122	A	160	ALA	0	0.019	0.022	52.017	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	161	GLN	0	-0.010	0.005	47.168	0.001	0.001	0.000	0.000	0.000	0.000
124	A	162	SER	0	0.050	0.050	46.348	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	163	LEU	0	0.028	-0.007	48.055	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	164	THR	0	-0.020	-0.002	46.149	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	165	SER	0	-0.021	0.004	43.503	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	166	ASN	0	0.057	0.000	39.489	0.001	0.001	0.000	0.000	0.000	0.000
129	A	167	TYR	0	0.028	-0.002	39.046	0.000	0.000	0.000	0.000	0.000	0.000
130	A	168	GLY	0	0.027	0.030	44.902	0.001	0.001	0.000	0.000	0.000	0.000
131	A	169	GLU	-1	-0.956	-0.979	45.730	-0.019	-0.019	0.000	0.000	0.000	0.000
132	A	170	LYS	1	1.017	1.007	40.670	0.016	0.016	0.000	0.000	0.000	0.000
133	A	171	ALA	0	0.021	0.008	47.279	0.001	0.001	0.000	0.000	0.000	0.000
134	A	172	LYS	1	0.935	0.968	50.392	0.016	0.016	0.000	0.000	0.000	0.000
135	A	173	ALA	0	-0.010	0.007	49.440	0.000	0.000	0.000	0.000	0.000	0.000
136	A	174	ALA	0	-0.024	-0.007	50.807	0.000	0.000	0.000	0.000	0.000	0.000
137	A	175	GLY	0	-0.032	-0.031	52.657	0.001	0.001	0.000	0.000	0.000	0.000
138	A	176	ALA	0	0.005	0.028	53.809	0.001	0.001	0.000	0.000	0.000	0.000
139	A	177	GLN	0	0.022	0.013	55.729	0.000	0.000	0.000	0.000	0.000	0.000
140	A	178	LEU	0	-0.034	-0.014	51.834	0.001	0.001	0.000	0.000	0.000	0.000
141	A	179	VAL	0	-0.032	-0.020	54.549	0.000	0.000	0.000	0.000	0.000	0.000
142	A	180	PRO	0	-0.014	-0.011	52.991	0.000	0.000	0.000	0.000	0.000	0.000
143	A	181	VAL	0	-0.017	-0.009	49.463	0.001	0.001	0.000	0.000	0.000	0.000
144	A	182	ASP	-1	-0.832	-0.917	47.790	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	183	GLY	0	-0.023	-0.023	45.490	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	184	LEU	0	0.011	0.016	42.380	0.000	0.000	0.000	0.000	0.000	0.000
147	A	185	ALA	0	0.069	0.049	45.649	0.000	0.000	0.000	0.000	0.000	0.000
148	A	186	GLN	0	0.022	-0.001	47.537	0.000	0.000	0.000	0.000	0.000	0.000
149	A	187	SER	0	-0.070	-0.042	48.094	0.000	0.000	0.000	0.000	0.000	0.000
150	A	188	LEU	0	0.018	-0.005	46.680	0.000	0.000	0.000	0.000	0.000	0.000
151	A	189	THR	0	0.049	0.032	50.863	0.000	0.000	0.000	0.000	0.000	0.000
152	A	190	LEU	0	-0.040	-0.024	53.455	0.000	0.000	0.000	0.000	0.000	0.000
153	A	191	ILE	0	-0.052	-0.020	51.423	0.000	0.000	0.000	0.000	0.000	0.000
154	A	192	GLU	-1	-0.933	-0.968	52.106	0.008	0.008	0.000	0.000	0.000	0.000
155	A	193	GLN	0	-0.067	-0.043	56.346	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	194	LYS	1	0.854	0.921	58.583	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	195	ARG	1	0.904	0.963	58.959	0.000	0.000	0.000	0.000	0.000	0.000
158	A	196	ALA	0	-0.045	-0.031	55.435	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	197	ASP	-1	-0.883	-0.940	56.944	0.001	0.001	0.000	0.000	0.000	0.000
160	A	198	ALA	0	-0.038	-0.028	52.415	0.001	0.001	0.000	0.000	0.000	0.000
161	A	199	THR	0	-0.019	-0.018	47.899	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	200	LEU	0	-0.001	0.003	46.067	0.001	0.001	0.000	0.000	0.000	0.000
163	A	201	ASN	0	0.004	-0.015	41.883	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	202	ASP	-1	-0.780	-0.869	36.790	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	203	GLU	-1	-0.768	-0.871	37.823	0.014	0.014	0.000	0.000	0.000	0.000
166	A	204	LEU	0	-0.003	0.001	32.811	0.003	0.003	0.000	0.000	0.000	0.000
167	A	205	ALA	0	0.014	0.000	36.877	0.003	0.003	0.000	0.000	0.000	0.000
168	A	206	VAL	0	-0.004	-0.012	38.457	0.002	0.002	0.000	0.000	0.000	0.000
169	A	207	LEU	0	-0.020	-0.008	38.121	0.001	0.001	0.000	0.000	0.000	0.000
170	A	208	ASP	-1	-0.795	-0.884	36.732	0.024	0.024	0.000	0.000	0.000	0.000
171	A	209	TYR	0	0.018	0.002	38.907	0.001	0.001	0.000	0.000	0.000	0.000
172	A	210	LEU	0	-0.010	-0.018	42.205	0.001	0.001	0.000	0.000	0.000	0.000
173	A	211	LYS	1	0.845	0.953	37.290	-0.037	-0.037	0.000	0.000	0.000	0.000
174	A	212	LYS	1	0.789	0.882	36.602	-0.021	-0.021	0.000	0.000	0.000	0.000
175	A	213	ASN	0	-0.080	-0.031	42.846	0.000	0.000	0.000	0.000	0.000	0.000
176	A	214	PRO	0	0.054	0.027	45.877	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	215	ASN	0	-0.062	-0.042	48.038	0.000	0.000	0.000	0.000	0.000	0.000
178	A	216	ALA	0	-0.019	0.003	48.626	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	217	GLY	0	0.074	0.043	50.747	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	218	VAL	0	-0.051	-0.031	49.508	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	219	LYS	1	0.824	0.912	49.159	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	220	ILE	0	0.020	0.005	43.429	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	221	VAL	0	-0.048	-0.031	47.803	0.001	0.001	0.000	0.000	0.000	0.000
184	A	222	TRP	0	0.030	0.012	45.294	0.000	0.000	0.000	0.000	0.000	0.000
185	A	223	SER	0	-0.046	-0.029	42.439	0.001	0.001	0.000	0.000	0.000	0.000
186	A	224	ALA	0	0.014	0.012	41.208	0.000	0.000	0.000	0.000	0.000	0.000
187	A	225	PRO	0	0.030	0.018	41.761	0.002	0.002	0.000	0.000	0.000	0.000
188	A	226	ALA	0	0.030	0.002	37.751	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	227	ASP	-1	-0.916	-0.949	37.350	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	228	GLU	-1	-0.969	-0.989	38.485	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	229	LYS	1	0.761	0.890	35.706	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	230	VAL	0	-0.028	-0.024	31.099	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	231	GLY	0	0.047	0.016	29.916	0.005	0.005	0.000	0.000	0.000	0.000
194	A	232	SER	0	-0.036	-0.048	26.496	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	233	GLY	0	0.033	0.012	23.605	0.010	0.010	0.000	0.000	0.000	0.000
196	A	234	LEU	0	-0.022	0.003	17.437	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	235	ILE	0	-0.002	0.016	19.127	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	236	VAL	0	0.013	-0.004	13.973	0.007	0.007	0.000	0.000	0.000	0.000
199	A	237	ASN	0	0.018	-0.018	12.755	0.068	0.068	0.000	0.000	0.000	0.000
200	A	238	LYS	1	0.827	0.911	15.339	0.166	0.166	0.000	0.000	0.000	0.000
201	A	239	GLY	0	0.011	0.013	14.694	-0.063	-0.063	0.000	0.000	0.000	0.000
202	A	240	ASN	0	-0.031	-0.023	10.587	-0.206	-0.206	0.000	0.000	0.000	0.000
203	A	241	ASP	-1	-0.867	-0.938	13.161	-0.159	-0.159	0.000	0.000	0.000	0.000
204	A	242	GLU	-1	-0.895	-0.961	11.633	-0.152	-0.152	0.000	0.000	0.000	0.000
205	A	243	ALA	0	-0.017	-0.013	10.853	0.070	0.070	0.000	0.000	0.000	0.000
206	A	244	VAL	0	0.024	0.021	12.739	0.067	0.067	0.000	0.000	0.000	0.000
207	A	245	ALA	0	0.024	0.033	16.303	0.036	0.036	0.000	0.000	0.000	0.000
208	A	246	LYS	1	0.935	0.981	12.717	-0.173	-0.173	0.000	0.000	0.000	0.000
209	A	247	PHE	0	0.034	0.012	12.581	0.024	0.024	0.000	0.000	0.000	0.000
210	A	248	SER	0	0.033	-0.002	17.426	0.004	0.004	0.000	0.000	0.000	0.000
211	A	249	THR	0	-0.065	-0.041	19.264	0.001	0.001	0.000	0.000	0.000	0.000
212	A	250	ALA	0	0.027	0.011	18.446	0.003	0.003	0.000	0.000	0.000	0.000
213	A	251	ILE	0	-0.028	-0.010	20.495	0.000	0.000	0.000	0.000	0.000	0.000
214	A	252	ASN	0	0.007	-0.013	23.045	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	253	GLU	-1	-0.864	-0.924	21.664	0.146	0.146	0.000	0.000	0.000	0.000
216	A	254	LEU	0	-0.031	-0.008	22.299	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	255	LYS	1	0.789	0.898	26.062	-0.033	-0.033	0.000	0.000	0.000	0.000
218	A	256	ALA	0	-0.029	-0.001	28.549	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	257	ASP	-1	-0.781	-0.858	26.845	0.107	0.107	0.000	0.000	0.000	0.000
220	A	258	GLY	0	0.051	0.013	30.181	0.002	0.002	0.000	0.000	0.000	0.000
221	A	259	THR	0	-0.037	-0.047	26.687	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	260	LEU	0	0.041	0.025	25.690	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	261	LYS	1	0.944	0.997	29.588	-0.046	-0.046	0.000	0.000	0.000	0.000
224	A	262	LYS	1	0.793	0.892	30.323	-0.092	-0.092	0.000	0.000	0.000	0.000
225	A	263	LEU	0	0.039	0.014	26.511	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	264	GLY	0	0.014	0.006	31.099	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	265	GLU	-1	-0.878	-0.952	33.446	0.035	0.035	0.000	0.000	0.000	0.000
228	A	266	GLN	0	-0.024	-0.009	30.917	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	267	PHE	0	-0.040	-0.030	29.308	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	268	PHE	0	-0.023	-0.033	31.770	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	269	GLY	0	-0.053	-0.003	36.913	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	270	LYS	1	0.863	0.920	37.563	-0.022	-0.022	0.000	0.000	0.000	0.000
233	A	271	ASP	-1	-0.785	-0.868	33.902	0.042	0.042	0.000	0.000	0.000	0.000
234	A	272	ILE	0	-0.004	0.006	31.375	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	273	SER	0	-0.051	-0.049	30.114	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	274	VAL	0	-0.013	-0.013	31.617	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	275	GLN	0	-0.019	-0.006	33.399	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:39:GLY)