FMO DATABASE

FMODB ID: MNN8Z

Calculation Name: 4R3O-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4R3O

Chain ID: G

ChEMBL ID:

UniProt ID: P25786

Base Structure: X-ray

Registration Date: 2023-09-21

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	245
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3090591.240081
FMO2-HF: Nuclear repulsion	2994060.10207
FMO2-HF: Total energy	-96531.138011
FMO2-MP2: Total energy	-96809.653439

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(G:1:SER)

Summations of interaction energy for fragment #1(G:1: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.
0.288	3.565	5.147	-4.477	-3.946	-0.003

Interaction energy analysis for fragmet #1(G:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.011

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	G	3	ILE	0	-0.017	0.008	3.811	-0.825	1.560	-0.030	-1.210	-1.144	-0.002
4	G	4	GLY	0	0.054	0.038	6.488	-0.347	-0.347	0.000	0.000	0.000	0.000
5	G	5	THR	0	-0.061	-0.040	9.889	0.016	0.016	0.000	0.000	0.000	0.000
6	G	6	GLY	0	0.038	0.024	12.787	0.028	0.028	0.000	0.000	0.000	0.000
7	G	7	TYR	0	-0.033	-0.029	10.235	0.010	0.010	0.000	0.000	0.000	0.000
8	G	8	ASP	-1	-0.834	-0.903	9.694	-0.125	-0.125	0.000	0.000	0.000	0.000
9	G	9	LEU	0	-0.012	0.005	11.699	-0.088	-0.088	0.000	0.000	0.000	0.000
10	G	10	SER	0	-0.005	-0.009	14.937	-0.020	-0.020	0.000	0.000	0.000	0.000
11	G	11	ALA	0	0.014	-0.004	14.885	0.031	0.031	0.000	0.000	0.000	0.000
12	G	12	SER	0	-0.063	-0.010	16.281	0.023	0.023	0.000	0.000	0.000	0.000
13	G	13	THR	0	-0.030	-0.017	13.947	-0.011	-0.011	0.000	0.000	0.000	0.000
14	G	14	PHE	0	0.009	0.018	11.903	-0.007	-0.007	0.000	0.000	0.000	0.000
15	G	15	SER	0	-0.031	-0.046	7.055	-0.160	-0.160	0.000	0.000	0.000	0.000
16	G	16	PRO	0	-0.008	-0.014	9.174	0.001	0.001	0.000	0.000	0.000	0.000
17	G	17	ASP	-1	-0.840	-0.884	4.771	2.828	2.907	-0.001	-0.004	-0.074	0.000
18	G	18	GLY	0	-0.022	-0.002	8.403	0.024	0.024	0.000	0.000	0.000	0.000
19	G	19	ARG	1	0.762	0.852	1.824	-3.570	-3.002	5.178	-3.217	-2.529	-0.001
20	G	20	VAL	0	0.081	0.040	8.605	-0.137	-0.137	0.000	0.000	0.000	0.000
21	G	21	PHE	0	0.075	0.018	3.965	-0.185	0.023	0.001	-0.043	-0.166	0.000
22	G	22	GLN	0	0.013	0.013	9.209	-0.191	-0.191	0.000	0.000	0.000	0.000
23	G	23	VAL	0	0.050	0.017	11.680	-0.084	-0.084	0.000	0.000	0.000	0.000
24	G	24	GLU	-1	-0.800	-0.863	4.872	0.624	0.661	-0.001	-0.003	-0.033	0.000
25	G	25	TYR	0	-0.108	-0.082	7.063	-0.348	-0.348	0.000	0.000	0.000	0.000
26	G	26	ALA	0	0.010	0.011	10.245	-0.014	-0.014	0.000	0.000	0.000	0.000
27	G	27	MET	0	0.005	-0.003	9.969	0.013	0.013	0.000	0.000	0.000	0.000
28	G	28	LYS	1	0.955	0.982	5.693	2.376	2.376	0.000	0.000	0.000	0.000
29	G	29	ALA	0	-0.026	-0.014	10.677	0.003	0.003	0.000	0.000	0.000	0.000
30	G	30	VAL	0	-0.033	-0.012	14.026	0.024	0.024	0.000	0.000	0.000	0.000
31	G	31	GLU	-1	-0.825	-0.893	10.482	-0.161	-0.161	0.000	0.000	0.000	0.000
32	G	32	ASN	0	-0.024	0.000	13.041	-0.011	-0.011	0.000	0.000	0.000	0.000
33	G	33	SER	0	-0.012	0.011	15.664	0.033	0.033	0.000	0.000	0.000	0.000
34	G	34	SER	0	-0.067	-0.043	18.763	-0.005	-0.005	0.000	0.000	0.000	0.000
35	G	35	THR	0	0.033	0.016	19.996	0.001	0.001	0.000	0.000	0.000	0.000
36	G	36	ALA	0	-0.015	-0.002	21.585	0.006	0.006	0.000	0.000	0.000	0.000
37	G	37	ILE	0	-0.004	-0.005	22.465	0.006	0.006	0.000	0.000	0.000	0.000
38	G	38	GLY	0	0.015	-0.007	24.740	-0.002	-0.002	0.000	0.000	0.000	0.000
39	G	39	ILE	0	-0.028	-0.016	26.443	0.007	0.007	0.000	0.000	0.000	0.000
40	G	40	ARG	1	0.917	0.969	29.052	-0.042	-0.042	0.000	0.000	0.000	0.000
41	G	41	CYS	0	-0.046	-0.027	31.481	0.001	0.001	0.000	0.000	0.000	0.000
42	G	42	LYS	1	0.822	0.911	34.713	-0.006	-0.006	0.000	0.000	0.000	0.000
43	G	43	ASP	-1	-0.734	-0.841	37.878	0.005	0.005	0.000	0.000	0.000	0.000
44	G	44	GLY	0	0.012	-0.026	36.813	-0.002	-0.002	0.000	0.000	0.000	0.000
45	G	45	VAL	0	-0.074	-0.037	30.584	0.003	0.003	0.000	0.000	0.000	0.000
46	G	46	VAL	0	-0.003	0.007	32.122	-0.003	-0.003	0.000	0.000	0.000	0.000
47	G	47	PHE	0	-0.033	-0.017	27.085	0.001	0.001	0.000	0.000	0.000	0.000
48	G	48	GLY	0	0.053	0.012	28.405	-0.001	-0.001	0.000	0.000	0.000	0.000
49	G	49	VAL	0	-0.038	-0.021	25.663	-0.002	-0.002	0.000	0.000	0.000	0.000
50	G	50	GLU	-1	-0.727	-0.848	23.533	-0.135	-0.135	0.000	0.000	0.000	0.000
51	G	51	LYS	1	0.706	0.862	25.851	0.050	0.050	0.000	0.000	0.000	0.000
52	G	52	LEU	0	0.011	-0.001	23.495	0.004	0.004	0.000	0.000	0.000	0.000
53	G	53	VAL	0	-0.008	0.009	27.711	0.002	0.002	0.000	0.000	0.000	0.000
54	G	54	LEU	0	-0.014	-0.009	26.259	-0.006	-0.006	0.000	0.000	0.000	0.000
55	G	55	SER	0	0.014	-0.007	30.333	0.000	0.000	0.000	0.000	0.000	0.000
56	G	56	LYS	1	0.948	0.968	34.106	0.095	0.095	0.000	0.000	0.000	0.000
57	G	57	LEU	0	0.006	0.008	37.184	0.004	0.004	0.000	0.000	0.000	0.000
58	G	58	TYR	0	-0.075	-0.029	31.307	0.000	0.000	0.000	0.000	0.000	0.000
59	G	59	GLU	-1	-0.843	-0.922	36.810	-0.046	-0.046	0.000	0.000	0.000	0.000
60	G	60	GLU	-1	-0.922	-0.952	36.881	-0.047	-0.047	0.000	0.000	0.000	0.000
61	G	61	GLY	0	-0.016	-0.006	35.656	0.004	0.004	0.000	0.000	0.000	0.000
62	G	62	SER	0	-0.009	-0.005	33.797	0.005	0.005	0.000	0.000	0.000	0.000
63	G	63	ASN	0	-0.083	-0.055	29.191	0.000	0.000	0.000	0.000	0.000	0.000
64	G	64	LYS	1	0.940	0.970	30.008	0.035	0.035	0.000	0.000	0.000	0.000
65	G	65	ARG	1	0.812	0.899	22.148	0.101	0.101	0.000	0.000	0.000	0.000
66	G	66	LEU	0	0.025	0.017	27.934	0.004	0.004	0.000	0.000	0.000	0.000
67	G	67	PHE	0	-0.045	-0.030	28.047	-0.001	-0.001	0.000	0.000	0.000	0.000
68	G	68	ASN	0	0.038	0.024	32.235	0.003	0.003	0.000	0.000	0.000	0.000
69	G	69	VAL	0	0.003	0.000	30.551	-0.001	-0.001	0.000	0.000	0.000	0.000
70	G	70	ASP	-1	-0.712	-0.849	33.942	0.017	0.017	0.000	0.000	0.000	0.000
71	G	71	ARG	1	0.867	0.931	37.086	-0.014	-0.014	0.000	0.000	0.000	0.000
72	G	72	HIS	0	-0.038	-0.022	37.166	-0.005	-0.005	0.000	0.000	0.000	0.000
73	G	73	VAL	0	-0.016	0.015	32.179	0.002	0.002	0.000	0.000	0.000	0.000
74	G	74	GLY	0	0.051	0.034	32.732	-0.003	-0.003	0.000	0.000	0.000	0.000
75	G	75	MET	0	-0.037	-0.024	25.697	0.007	0.007	0.000	0.000	0.000	0.000
76	G	76	ALA	0	0.026	0.029	26.307	-0.007	-0.007	0.000	0.000	0.000	0.000
77	G	77	VAL	0	-0.019	-0.007	23.470	0.006	0.006	0.000	0.000	0.000	0.000
78	G	78	ALA	0	0.024	-0.004	19.668	-0.009	-0.009	0.000	0.000	0.000	0.000
79	G	79	GLY	0	0.036	0.019	18.670	0.005	0.005	0.000	0.000	0.000	0.000
80	G	80	LEU	0	-0.035	-0.017	19.253	0.002	0.002	0.000	0.000	0.000	0.000
81	G	81	LEU	0	0.021	0.002	21.087	0.019	0.019	0.000	0.000	0.000	0.000
82	G	82	ALA	0	-0.002	-0.009	24.679	0.012	0.012	0.000	0.000	0.000	0.000
83	G	83	ASP	-1	-0.660	-0.800	20.798	-0.069	-0.069	0.000	0.000	0.000	0.000
84	G	84	ALA	0	0.040	0.026	23.563	0.014	0.014	0.000	0.000	0.000	0.000
85	G	85	ARG	1	0.924	0.962	24.868	0.063	0.063	0.000	0.000	0.000	0.000
86	G	86	SER	0	-0.001	-0.001	25.956	0.008	0.008	0.000	0.000	0.000	0.000
87	G	87	LEU	0	0.033	0.006	22.272	0.007	0.007	0.000	0.000	0.000	0.000
88	G	88	ALA	0	-0.018	-0.008	26.922	0.008	0.008	0.000	0.000	0.000	0.000
89	G	89	ASP	-1	-0.880	-0.936	29.673	-0.008	-0.008	0.000	0.000	0.000	0.000
90	G	90	ILE	0	0.007	0.012	27.444	0.004	0.004	0.000	0.000	0.000	0.000
91	G	91	ALA	0	-0.007	-0.007	29.224	0.005	0.005	0.000	0.000	0.000	0.000
92	G	92	ARG	1	0.825	0.903	31.094	0.011	0.011	0.000	0.000	0.000	0.000
93	G	93	GLU	-1	-0.918	-0.949	34.238	0.021	0.021	0.000	0.000	0.000	0.000
94	G	94	GLU	-1	-0.819	-0.877	31.895	0.049	0.049	0.000	0.000	0.000	0.000
95	G	95	ALA	0	-0.002	-0.013	34.523	0.002	0.002	0.000	0.000	0.000	0.000
96	G	96	SER	0	-0.043	-0.015	36.388	0.000	0.000	0.000	0.000	0.000	0.000
97	G	97	ASN	0	0.043	0.012	36.982	-0.001	-0.001	0.000	0.000	0.000	0.000
98	G	98	PHE	0	0.010	0.011	37.178	0.001	0.001	0.000	0.000	0.000	0.000
99	G	99	ARG	1	0.825	0.873	39.294	-0.017	-0.017	0.000	0.000	0.000	0.000
100	G	100	SER	0	-0.054	-0.033	42.211	-0.001	-0.001	0.000	0.000	0.000	0.000
101	G	101	ASN	0	-0.056	-0.025	40.843	-0.001	-0.001	0.000	0.000	0.000	0.000
102	G	102	PHE	0	-0.029	-0.007	39.193	0.001	0.001	0.000	0.000	0.000	0.000
103	G	103	GLY	0	-0.002	0.013	44.089	0.000	0.000	0.000	0.000	0.000	0.000
104	G	104	TYR	0	-0.043	-0.026	40.525	-0.002	-0.002	0.000	0.000	0.000	0.000
105	G	105	ASN	0	0.016	0.006	40.184	0.000	0.000	0.000	0.000	0.000	0.000
106	G	106	ILE	0	0.036	0.042	34.326	0.001	0.001	0.000	0.000	0.000	0.000
107	G	107	PRO	0	0.041	0.027	35.381	-0.002	-0.002	0.000	0.000	0.000	0.000
108	G	108	LEU	0	-0.004	-0.003	30.341	0.002	0.002	0.000	0.000	0.000	0.000
109	G	109	LYS	1	0.888	0.938	29.844	-0.053	-0.053	0.000	0.000	0.000	0.000
110	G	110	HIS	0	0.051	0.035	29.741	0.008	0.008	0.000	0.000	0.000	0.000
111	G	111	LEU	0	0.003	-0.002	30.594	0.003	0.003	0.000	0.000	0.000	0.000
112	G	112	ALA	0	-0.020	-0.016	26.439	0.000	0.000	0.000	0.000	0.000	0.000
113	G	113	ASP	-1	-0.885	-0.940	26.384	0.100	0.100	0.000	0.000	0.000	0.000
114	G	114	ARG	1	0.769	0.860	26.894	-0.052	-0.052	0.000	0.000	0.000	0.000
115	G	115	VAL	0	0.015	0.000	25.507	0.002	0.002	0.000	0.000	0.000	0.000
116	G	116	ALA	0	-0.011	0.003	22.753	-0.002	-0.002	0.000	0.000	0.000	0.000
117	G	117	MET	0	0.015	0.007	22.757	0.016	0.016	0.000	0.000	0.000	0.000
118	G	118	TYR	0	-0.016	-0.007	24.586	0.005	0.005	0.000	0.000	0.000	0.000
119	G	119	VAL	0	-0.028	-0.020	19.535	-0.005	-0.005	0.000	0.000	0.000	0.000
120	G	120	HIS	0	0.042	0.025	18.892	-0.004	-0.004	0.000	0.000	0.000	0.000
121	G	121	ALA	0	-0.001	0.014	20.739	0.013	0.013	0.000	0.000	0.000	0.000
122	G	122	TYR	0	-0.065	-0.038	20.878	-0.007	-0.007	0.000	0.000	0.000	0.000
123	G	123	THR	0	-0.131	-0.077	16.388	-0.001	-0.001	0.000	0.000	0.000	0.000
124	G	124	LEU	0	0.017	0.018	17.419	0.031	0.031	0.000	0.000	0.000	0.000
125	G	125	TYR	0	0.006	0.000	19.868	0.011	0.011	0.000	0.000	0.000	0.000
126	G	126	SER	0	0.001	0.000	20.286	-0.009	-0.009	0.000	0.000	0.000	0.000
127	G	127	ALA	0	-0.028	-0.014	21.272	-0.017	-0.017	0.000	0.000	0.000	0.000
128	G	128	VAL	0	-0.012	0.005	22.055	-0.013	-0.013	0.000	0.000	0.000	0.000
129	G	129	ARG	1	0.764	0.852	18.683	0.076	0.076	0.000	0.000	0.000	0.000
130	G	130	PRO	0	0.059	0.021	15.147	-0.002	-0.002	0.000	0.000	0.000	0.000
131	G	131	PHE	0	0.041	0.027	17.980	-0.035	-0.035	0.000	0.000	0.000	0.000
132	G	132	GLY	0	0.023	0.012	16.636	-0.001	-0.001	0.000	0.000	0.000	0.000
133	G	133	CYS	0	-0.094	-0.056	17.693	-0.020	-0.020	0.000	0.000	0.000	0.000
134	G	134	SER	0	0.086	0.048	16.436	0.017	0.017	0.000	0.000	0.000	0.000
135	G	135	PHE	0	-0.033	-0.026	19.079	-0.018	-0.018	0.000	0.000	0.000	0.000
136	G	136	MET	0	-0.021	0.013	22.575	0.013	0.013	0.000	0.000	0.000	0.000
137	G	137	LEU	0	0.024	0.016	24.838	-0.008	-0.008	0.000	0.000	0.000	0.000
138	G	138	GLY	0	0.024	0.009	28.224	0.006	0.006	0.000	0.000	0.000	0.000
139	G	139	SER	0	-0.057	-0.059	31.054	-0.002	-0.002	0.000	0.000	0.000	0.000
140	G	140	TYR	0	-0.019	-0.031	34.497	0.002	0.002	0.000	0.000	0.000	0.000
141	G	141	SER	0	-0.025	-0.008	37.582	-0.002	-0.002	0.000	0.000	0.000	0.000
142	G	142	VAL	0	0.065	0.026	40.475	0.001	0.001	0.000	0.000	0.000	0.000
143	G	143	ASN	0	-0.015	-0.007	42.630	0.000	0.000	0.000	0.000	0.000	0.000
144	G	144	ASP	-1	-0.854	-0.905	36.543	0.045	0.045	0.000	0.000	0.000	0.000
145	G	145	GLY	0	0.018	0.026	37.400	0.003	0.003	0.000	0.000	0.000	0.000
146	G	146	ALA	0	-0.009	0.000	34.935	-0.001	-0.001	0.000	0.000	0.000	0.000
147	G	147	GLN	0	-0.095	-0.074	31.490	0.010	0.010	0.000	0.000	0.000	0.000
148	G	148	LEU	0	0.038	0.010	26.513	-0.006	-0.006	0.000	0.000	0.000	0.000
149	G	149	TYR	0	-0.002	0.004	25.546	0.004	0.004	0.000	0.000	0.000	0.000
150	G	150	MET	0	-0.066	-0.026	17.252	-0.018	-0.018	0.000	0.000	0.000	0.000
151	G	151	ILE	0	0.029	0.020	20.402	0.020	0.020	0.000	0.000	0.000	0.000
152	G	152	ASP	-1	-0.779	-0.868	15.181	0.183	0.183	0.000	0.000	0.000	0.000
153	G	153	PRO	0	-0.007	-0.019	14.336	0.015	0.015	0.000	0.000	0.000	0.000
154	G	154	SER	0	-0.065	-0.063	13.753	0.012	0.012	0.000	0.000	0.000	0.000
155	G	155	GLY	0	0.008	-0.001	15.722	0.009	0.009	0.000	0.000	0.000	0.000
156	G	156	VAL	0	-0.043	-0.001	16.074	-0.005	-0.005	0.000	0.000	0.000	0.000
157	G	157	SER	0	0.051	0.010	18.887	-0.027	-0.027	0.000	0.000	0.000	0.000
158	G	158	TYR	0	-0.011	-0.001	18.047	0.000	0.000	0.000	0.000	0.000	0.000
159	G	159	GLY	0	0.017	0.010	22.699	-0.016	-0.016	0.000	0.000	0.000	0.000
160	G	160	TYR	0	-0.026	-0.024	19.274	0.007	0.007	0.000	0.000	0.000	0.000
161	G	161	TRP	0	-0.001	-0.022	25.550	-0.007	-0.007	0.000	0.000	0.000	0.000
162	G	162	GLY	0	0.047	0.018	25.704	-0.010	-0.010	0.000	0.000	0.000	0.000
163	G	163	CYS	0	-0.075	-0.018	21.001	0.011	0.011	0.000	0.000	0.000	0.000
164	G	164	ALA	0	0.057	0.018	20.322	-0.013	-0.013	0.000	0.000	0.000	0.000
165	G	165	ILE	0	-0.006	-0.005	17.507	0.016	0.016	0.000	0.000	0.000	0.000
166	G	166	GLY	0	0.031	0.024	16.654	-0.002	-0.002	0.000	0.000	0.000	0.000
167	G	167	LYS	1	0.868	0.920	16.016	0.258	0.258	0.000	0.000	0.000	0.000
168	G	168	ALA	0	0.010	0.025	15.979	-0.012	-0.012	0.000	0.000	0.000	0.000
169	G	169	ARG	1	0.853	0.906	10.822	0.029	0.029	0.000	0.000	0.000	0.000
170	G	170	GLN	0	0.057	0.007	15.391	0.033	0.033	0.000	0.000	0.000	0.000
171	G	171	ALA	0	0.038	0.030	17.413	0.011	0.011	0.000	0.000	0.000	0.000
172	G	172	ALA	0	0.077	0.044	20.387	0.012	0.012	0.000	0.000	0.000	0.000
173	G	173	LYS	1	0.857	0.917	17.710	-0.040	-0.040	0.000	0.000	0.000	0.000
174	G	174	THR	0	-0.019	-0.013	20.491	0.004	0.004	0.000	0.000	0.000	0.000
175	G	175	GLU	-1	-0.827	-0.906	22.993	-0.053	-0.053	0.000	0.000	0.000	0.000
176	G	176	ILE	0	-0.011	-0.008	23.662	0.005	0.005	0.000	0.000	0.000	0.000
177	G	177	GLU	-1	-0.943	-0.964	21.878	0.033	0.033	0.000	0.000	0.000	0.000
178	G	178	LYS	1	0.798	0.897	26.598	0.050	0.050	0.000	0.000	0.000	0.000
179	G	179	LEU	0	-0.045	-0.013	29.589	0.000	0.000	0.000	0.000	0.000	0.000
180	G	180	GLN	0	0.004	0.000	31.075	0.009	0.009	0.000	0.000	0.000	0.000
181	G	181	MET	0	0.052	0.003	28.421	0.002	0.002	0.000	0.000	0.000	0.000
182	G	182	LYS	1	0.907	0.957	30.386	-0.041	-0.041	0.000	0.000	0.000	0.000
183	G	183	GLU	-1	-0.836	-0.917	34.963	0.016	0.016	0.000	0.000	0.000	0.000
184	G	184	MET	0	-0.047	0.010	35.443	-0.002	-0.002	0.000	0.000	0.000	0.000
185	G	185	THR	0	-0.002	-0.026	38.059	0.002	0.002	0.000	0.000	0.000	0.000
186	G	186	CYS	0	-0.001	-0.030	36.739	-0.003	-0.003	0.000	0.000	0.000	0.000
187	G	187	ARG	1	0.824	0.902	37.693	0.012	0.012	0.000	0.000	0.000	0.000
188	G	188	ASP	-1	-0.857	-0.911	38.515	-0.010	-0.010	0.000	0.000	0.000	0.000
189	G	189	ILE	0	-0.030	-0.013	32.843	-0.003	-0.003	0.000	0.000	0.000	0.000
190	G	190	VAL	0	0.017	0.013	34.142	-0.004	-0.004	0.000	0.000	0.000	0.000
191	G	191	LYS	1	0.888	0.942	34.511	0.017	0.017	0.000	0.000	0.000	0.000
192	G	192	GLU	-1	-0.717	-0.826	32.355	-0.034	-0.034	0.000	0.000	0.000	0.000
193	G	193	VAL	0	-0.017	0.004	29.437	-0.004	-0.004	0.000	0.000	0.000	0.000
194	G	194	ALA	0	0.016	-0.002	29.989	-0.007	-0.007	0.000	0.000	0.000	0.000
195	G	195	LYS	1	0.841	0.903	31.427	0.028	0.028	0.000	0.000	0.000	0.000
196	G	196	ILE	0	0.016	0.010	25.942	-0.007	-0.007	0.000	0.000	0.000	0.000
197	G	197	ILE	0	-0.043	-0.017	25.799	-0.010	-0.010	0.000	0.000	0.000	0.000
198	G	198	TYR	0	-0.047	-0.058	27.330	-0.012	-0.012	0.000	0.000	0.000	0.000
199	G	199	ILE	0	-0.049	-0.011	26.231	-0.007	-0.007	0.000	0.000	0.000	0.000
200	G	200	VAL	0	-0.035	-0.018	22.076	-0.010	-0.010	0.000	0.000	0.000	0.000
201	G	201	HIS	1	0.760	0.878	23.525	0.106	0.106	0.000	0.000	0.000	0.000
202	G	202	ASP	-1	-0.765	-0.870	22.685	-0.205	-0.205	0.000	0.000	0.000	0.000
203	G	203	GLU	-1	-0.866	-0.929	25.177	-0.118	-0.118	0.000	0.000	0.000	0.000
204	G	204	VAL	0	0.000	0.006	26.155	0.004	0.004	0.000	0.000	0.000	0.000
205	G	205	LYS	1	0.788	0.877	19.375	0.238	0.238	0.000	0.000	0.000	0.000
206	G	206	ASP	-1	-0.863	-0.934	22.899	-0.208	-0.208	0.000	0.000	0.000	0.000
207	G	207	LYS	1	0.776	0.890	25.866	0.158	0.158	0.000	0.000	0.000	0.000
208	G	208	ALA	0	0.054	0.029	29.636	0.003	0.003	0.000	0.000	0.000	0.000
209	G	209	PHE	0	-0.044	-0.034	28.947	-0.007	-0.007	0.000	0.000	0.000	0.000
210	G	210	GLU	-1	-0.764	-0.868	30.760	-0.055	-0.055	0.000	0.000	0.000	0.000
211	G	211	LEU	0	0.014	0.007	30.506	-0.003	-0.003	0.000	0.000	0.000	0.000
212	G	212	GLU	-1	-0.786	-0.882	30.466	-0.048	-0.048	0.000	0.000	0.000	0.000
213	G	213	LEU	0	0.008	-0.015	31.467	0.000	0.000	0.000	0.000	0.000	0.000
214	G	214	SER	0	-0.003	-0.028	32.649	-0.001	-0.001	0.000	0.000	0.000	0.000
215	G	215	TRP	0	0.020	0.013	34.228	0.001	0.001	0.000	0.000	0.000	0.000
216	G	216	VAL	0	0.010	-0.010	34.167	0.000	0.000	0.000	0.000	0.000	0.000
217	G	217	GLY	0	0.026	0.005	36.747	0.003	0.003	0.000	0.000	0.000	0.000
218	G	218	GLU	-1	-0.849	-0.892	39.412	0.010	0.010	0.000	0.000	0.000	0.000
219	G	219	LEU	0	-0.026	-0.001	42.116	-0.001	-0.001	0.000	0.000	0.000	0.000
220	G	220	THR	0	0.020	-0.014	40.644	-0.001	-0.001	0.000	0.000	0.000	0.000
221	G	221	ASN	0	-0.028	-0.005	43.431	0.001	0.001	0.000	0.000	0.000	0.000
222	G	222	GLY	0	-0.002	-0.001	40.774	0.002	0.002	0.000	0.000	0.000	0.000
223	G	223	ARG	1	0.821	0.910	40.123	-0.005	-0.005	0.000	0.000	0.000	0.000
224	G	224	HIS	0	0.005	0.035	33.893	-0.002	-0.002	0.000	0.000	0.000	0.000
225	G	225	GLU	-1	-0.933	-0.967	37.872	-0.007	-0.007	0.000	0.000	0.000	0.000
226	G	226	ILE	0	0.006	0.003	36.862	-0.001	-0.001	0.000	0.000	0.000	0.000
227	G	227	VAL	0	-0.007	-0.008	36.605	0.002	0.002	0.000	0.000	0.000	0.000
228	G	228	PRO	0	0.001	-0.001	39.039	-0.003	-0.003	0.000	0.000	0.000	0.000
229	G	229	LYS	1	0.909	0.944	41.473	0.036	0.036	0.000	0.000	0.000	0.000
230	G	230	ASP	-1	-0.852	-0.926	42.562	-0.024	-0.024	0.000	0.000	0.000	0.000
231	G	231	ILE	0	0.000	-0.009	40.223	-0.001	-0.001	0.000	0.000	0.000	0.000
232	G	232	ARG	1	0.932	0.985	36.420	0.036	0.036	0.000	0.000	0.000	0.000
233	G	233	GLU	-1	-0.825	-0.915	38.618	-0.040	-0.040	0.000	0.000	0.000	0.000
234	G	234	GLU	-1	-0.817	-0.879	40.967	-0.023	-0.023	0.000	0.000	0.000	0.000
235	G	235	ALA	0	-0.027	-0.018	36.510	-0.001	-0.001	0.000	0.000	0.000	0.000
236	G	236	GLU	-1	-0.822	-0.906	35.602	-0.057	-0.057	0.000	0.000	0.000	0.000
237	G	237	LYS	1	0.864	0.955	37.326	0.032	0.032	0.000	0.000	0.000	0.000
238	G	238	TYR	0	-0.025	-0.046	35.761	-0.002	-0.002	0.000	0.000	0.000	0.000
239	G	239	ALA	0	0.003	0.019	33.756	-0.001	-0.001	0.000	0.000	0.000	0.000
240	G	240	LYS	1	0.879	0.925	35.397	0.053	0.053	0.000	0.000	0.000	0.000
241	G	241	GLU	-1	-0.950	-0.996	36.862	-0.042	-0.042	0.000	0.000	0.000	0.000
242	G	242	SER	0	-0.018	-0.017	35.403	0.001	0.001	0.000	0.000	0.000	0.000
243	G	243	LEU	0	-0.057	-0.017	30.719	-0.001	-0.001	0.000	0.000	0.000	0.000
244	G	244	LYS	1	0.840	0.934	34.501	0.050	0.050	0.000	0.000	0.000	0.000
245	G	245	GLU	-1	-0.940	-0.952	34.522	-0.052	-0.052	0.000	0.000	0.000	0.000

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