FMO DATABASE

FMODB ID: 4JJYN

Calculation Name: 4S1V-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4S1V

Chain ID: D

ChEMBL ID:

UniProt ID: A0A0H2

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	314
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4410877.393667
FMO2-HF: Nuclear repulsion	4289977.025706
FMO2-HF: Total energy	-120900.367961
FMO2-MP2: Total energy	-121254.248855

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(D:0:MET)

Summations of interaction energy for fragment #1(D:0:MET)

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.
-9.347	-2.238	5.221	-4.655	-7.675	-0.021

Interaction energy analysis for fragmet #1(D:0:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.046 / q_NPA : -0.023

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	D	2	LYS	1	0.878	0.941	3.837	0.570	2.530	-0.024	-1.058	-0.877	0.001
4	D	3	ILE	0	-0.034	-0.020	5.300	-0.283	-0.283	0.000	0.000	0.000	0.000
5	D	4	ALA	0	0.023	0.024	8.883	0.098	0.098	0.000	0.000	0.000	0.000
6	D	5	ILE	0	-0.042	-0.028	11.912	-0.055	-0.055	0.000	0.000	0.000	0.000
7	D	6	LEU	0	0.029	0.013	14.512	0.012	0.012	0.000	0.000	0.000	0.000
8	D	7	ASP	-1	-0.761	-0.851	18.055	0.013	0.013	0.000	0.000	0.000	0.000
9	D	8	ASP	-1	-0.752	-0.879	19.064	0.119	0.119	0.000	0.000	0.000	0.000
10	D	9	TYR	0	-0.099	-0.078	21.068	0.010	0.010	0.000	0.000	0.000	0.000
11	D	10	GLN	0	-0.035	-0.009	24.230	-0.003	-0.003	0.000	0.000	0.000	0.000
12	D	11	ASN	0	-0.042	-0.001	21.115	0.017	0.017	0.000	0.000	0.000	0.000
13	D	12	VAL	0	0.004	-0.007	21.565	0.008	0.008	0.000	0.000	0.000	0.000
14	D	13	VAL	0	-0.037	-0.017	15.379	0.007	0.007	0.000	0.000	0.000	0.000
15	D	14	ARG	1	0.887	0.935	11.864	-0.454	-0.454	0.000	0.000	0.000	0.000
16	D	15	GLY	0	-0.013	0.008	16.819	0.018	0.018	0.000	0.000	0.000	0.000
17	D	16	LEU	0	-0.095	-0.029	17.340	-0.023	-0.023	0.000	0.000	0.000	0.000
18	D	17	ASN	0	-0.004	-0.021	17.256	0.041	0.041	0.000	0.000	0.000	0.000
19	D	18	ALA	0	0.026	0.012	15.597	0.026	0.026	0.000	0.000	0.000	0.000
20	D	19	PHE	0	-0.003	-0.006	11.803	0.032	0.032	0.000	0.000	0.000	0.000
21	D	20	GLN	0	-0.001	-0.001	11.493	0.106	0.106	0.000	0.000	0.000	0.000
22	D	21	CYS	0	-0.046	-0.018	10.600	0.070	0.070	0.000	0.000	0.000	0.000
23	D	22	LEU	0	-0.028	-0.003	7.101	-0.050	-0.050	0.000	0.000	0.000	0.000
24	D	23	GLN	0	-0.012	-0.009	6.935	0.648	0.648	0.000	0.000	0.000	0.000
25	D	24	GLY	0	-0.001	-0.001	4.229	-0.364	-0.246	-0.001	-0.022	-0.096	0.000
26	D	25	HIS	0	-0.001	0.009	2.660	-0.587	2.416	3.434	-2.418	-4.018	-0.014
27	D	26	ASP	-1	-0.864	-0.915	4.092	-2.029	-1.774	0.004	0.026	-0.285	0.001
28	D	27	VAL	0	0.007	0.000	5.654	-0.502	-0.502	0.000	0.000	0.000	0.000
29	D	28	THR	0	-0.045	-0.022	9.012	-0.139	-0.139	0.000	0.000	0.000	0.000
30	D	29	VAL	0	-0.033	-0.016	12.349	-0.024	-0.024	0.000	0.000	0.000	0.000
31	D	30	PHE	0	0.010	-0.004	15.140	-0.009	-0.009	0.000	0.000	0.000	0.000
32	D	31	ASN	0	-0.051	-0.043	18.553	-0.014	-0.014	0.000	0.000	0.000	0.000
33	D	32	ASP	-1	-0.765	-0.839	21.993	0.052	0.052	0.000	0.000	0.000	0.000
34	D	33	SER	0	0.022	-0.006	23.976	-0.004	-0.004	0.000	0.000	0.000	0.000
35	D	34	VAL	0	-0.031	-0.002	23.141	-0.001	-0.001	0.000	0.000	0.000	0.000
36	D	35	SER	0	0.032	0.013	26.220	-0.005	-0.005	0.000	0.000	0.000	0.000
37	D	36	ASP	-1	-0.816	-0.894	28.429	-0.020	-0.020	0.000	0.000	0.000	0.000
38	D	37	GLU	-1	-0.743	-0.848	25.241	-0.055	-0.055	0.000	0.000	0.000	0.000
39	D	38	THR	0	-0.030	-0.031	25.118	-0.007	-0.007	0.000	0.000	0.000	0.000
40	D	39	VAL	0	-0.023	-0.007	24.330	0.001	0.001	0.000	0.000	0.000	0.000
41	D	40	LEU	0	-0.028	-0.010	20.992	0.005	0.005	0.000	0.000	0.000	0.000
42	D	41	ILE	0	-0.001	-0.009	20.547	-0.001	-0.001	0.000	0.000	0.000	0.000
43	D	42	GLU	-1	-0.865	-0.938	19.822	-0.036	-0.036	0.000	0.000	0.000	0.000
44	D	43	ARG	1	0.739	0.843	17.896	-0.046	-0.046	0.000	0.000	0.000	0.000
45	D	44	LEU	0	-0.008	-0.023	15.954	0.017	0.017	0.000	0.000	0.000	0.000
46	D	45	LYS	1	0.893	0.959	15.222	0.030	0.030	0.000	0.000	0.000	0.000
47	D	46	PRO	0	-0.041	-0.017	12.195	-0.032	-0.032	0.000	0.000	0.000	0.000
48	D	47	PHE	0	-0.068	-0.024	10.153	-0.039	-0.039	0.000	0.000	0.000	0.000
49	D	48	GLU	-1	-0.749	-0.852	6.183	-1.307	-1.307	0.000	0.000	0.000	0.000
50	D	49	ALA	0	0.003	0.000	8.023	-0.103	-0.103	0.000	0.000	0.000	0.000
51	D	50	LEU	0	0.016	0.012	9.884	0.147	0.147	0.000	0.000	0.000	0.000
52	D	51	VAL	0	-0.028	-0.009	11.213	-0.047	-0.047	0.000	0.000	0.000	0.000
53	D	52	LEU	0	0.012	0.012	13.902	0.035	0.035	0.000	0.000	0.000	0.000
54	D	53	ILE	0	0.035	0.045	17.680	-0.004	-0.004	0.000	0.000	0.000	0.000
55	D	54	ARG	1	0.751	0.844	20.275	0.056	0.056	0.000	0.000	0.000	0.000
56	D	55	GLU	-1	-0.850	-0.924	22.533	-0.055	-0.055	0.000	0.000	0.000	0.000
57	D	56	ARG	1	0.857	0.941	23.016	-0.029	-0.029	0.000	0.000	0.000	0.000
58	D	57	THR	0	0.030	0.004	21.173	0.004	0.004	0.000	0.000	0.000	0.000
59	D	58	PRO	0	-0.051	-0.020	22.887	-0.011	-0.011	0.000	0.000	0.000	0.000
60	D	59	ILE	0	-0.015	-0.020	19.468	0.001	0.001	0.000	0.000	0.000	0.000
61	D	60	THR	0	-0.030	-0.038	22.775	-0.009	-0.009	0.000	0.000	0.000	0.000
62	D	61	GLU	-1	-0.809	-0.905	23.430	-0.116	-0.116	0.000	0.000	0.000	0.000
63	D	62	ASN	0	-0.041	-0.042	24.155	-0.011	-0.011	0.000	0.000	0.000	0.000
64	D	63	LEU	0	0.007	0.011	20.231	-0.001	-0.001	0.000	0.000	0.000	0.000
65	D	64	LEU	0	0.012	-0.003	18.466	-0.006	-0.006	0.000	0.000	0.000	0.000
66	D	65	ALA	0	-0.006	0.006	19.715	-0.013	-0.013	0.000	0.000	0.000	0.000
67	D	66	HIS	1	0.782	0.894	21.616	0.084	0.084	0.000	0.000	0.000	0.000
68	D	67	LEU	0	0.008	0.004	16.406	0.017	0.017	0.000	0.000	0.000	0.000
69	D	68	PRO	0	0.014	0.005	16.336	-0.026	-0.026	0.000	0.000	0.000	0.000
70	D	69	ASN	0	-0.032	-0.019	11.796	-0.032	-0.032	0.000	0.000	0.000	0.000
71	D	70	LEU	0	-0.040	-0.005	11.121	-0.093	-0.093	0.000	0.000	0.000	0.000
72	D	71	LYS	1	0.880	0.923	6.286	1.037	1.037	0.000	0.000	0.000	0.000
73	D	72	LEU	0	-0.034	-0.007	8.721	-0.008	-0.008	0.000	0.000	0.000	0.000
74	D	73	ILE	0	0.029	0.028	11.241	0.078	0.078	0.000	0.000	0.000	0.000
75	D	74	SER	0	-0.042	-0.038	11.953	-0.035	-0.035	0.000	0.000	0.000	0.000
76	D	75	GLN	0	0.003	-0.016	14.018	0.055	0.055	0.000	0.000	0.000	0.000
77	D	76	THR	0	-0.006	-0.025	17.212	-0.006	-0.006	0.000	0.000	0.000	0.000
78	D	77	GLY	0	-0.003	0.005	18.933	0.005	0.005	0.000	0.000	0.000	0.000
79	D	78	LYS	1	0.934	0.973	20.966	0.084	0.084	0.000	0.000	0.000	0.000
80	D	79	VAL	0	0.030	0.024	20.890	0.016	0.016	0.000	0.000	0.000	0.000
81	D	80	SER	0	-0.113	-0.085	23.364	0.006	0.006	0.000	0.000	0.000	0.000
82	D	81	ASN	0	-0.016	-0.015	26.486	-0.009	-0.009	0.000	0.000	0.000	0.000
83	D	82	HIS	0	-0.017	0.000	21.571	0.004	0.004	0.000	0.000	0.000	0.000
84	D	83	ILE	0	0.005	0.001	20.133	-0.003	-0.003	0.000	0.000	0.000	0.000
85	D	84	ASP	-1	-0.820	-0.901	23.729	-0.129	-0.129	0.000	0.000	0.000	0.000
86	D	85	VAL	0	0.033	0.007	19.913	-0.007	-0.007	0.000	0.000	0.000	0.000
87	D	86	PRO	0	0.054	0.025	21.371	-0.015	-0.015	0.000	0.000	0.000	0.000
88	D	87	LEU	0	-0.054	-0.032	23.115	-0.008	-0.008	0.000	0.000	0.000	0.000
89	D	88	CYS	0	-0.038	-0.025	18.226	0.001	0.001	0.000	0.000	0.000	0.000
90	D	89	GLU	-1	-0.884	-0.940	18.225	-0.280	-0.280	0.000	0.000	0.000	0.000
91	D	90	ARG	1	0.876	0.952	19.356	0.130	0.130	0.000	0.000	0.000	0.000
92	D	91	TYR	0	-0.120	-0.076	19.278	0.012	0.012	0.000	0.000	0.000	0.000
93	D	92	GLY	0	-0.024	-0.001	16.480	-0.007	-0.007	0.000	0.000	0.000	0.000
94	D	93	VAL	0	-0.053	-0.017	13.945	-0.059	-0.059	0.000	0.000	0.000	0.000
95	D	94	THR	0	0.001	0.001	12.400	0.016	0.016	0.000	0.000	0.000	0.000
96	D	95	VAL	0	0.017	-0.001	14.023	0.002	0.002	0.000	0.000	0.000	0.000
97	D	96	LEU	0	-0.015	0.008	11.623	-0.006	-0.006	0.000	0.000	0.000	0.000
98	D	97	GLU	-1	-0.859	-0.912	15.686	-0.121	-0.121	0.000	0.000	0.000	0.000
99	D	98	GLY	0	0.041	0.020	17.989	-0.013	-0.013	0.000	0.000	0.000	0.000
100	D	99	ILE	0	-0.025	-0.024	19.783	0.000	0.000	0.000	0.000	0.000	0.000
101	D	100	GLY	0	-0.002	-0.008	23.485	0.011	0.011	0.000	0.000	0.000	0.000
102	D	101	SER	0	0.027	-0.006	26.372	-0.001	-0.001	0.000	0.000	0.000	0.000
103	D	102	PRO	0	-0.029	-0.014	28.261	0.003	0.003	0.000	0.000	0.000	0.000
104	D	103	VAL	0	-0.020	-0.011	30.705	0.002	0.002	0.000	0.000	0.000	0.000
105	D	104	ALA	0	0.080	0.045	29.237	0.001	0.001	0.000	0.000	0.000	0.000
106	D	105	PRO	0	0.045	0.014	29.949	0.002	0.002	0.000	0.000	0.000	0.000
107	D	106	ALA	0	-0.036	-0.017	32.862	0.001	0.001	0.000	0.000	0.000	0.000
108	D	107	GLU	-1	-0.907	-0.959	34.554	0.002	0.002	0.000	0.000	0.000	0.000
109	D	108	LEU	0	-0.029	0.004	33.499	0.001	0.001	0.000	0.000	0.000	0.000
110	D	109	CYS	0	-0.030	-0.006	35.792	0.001	0.001	0.000	0.000	0.000	0.000
111	D	110	TRP	0	0.042	0.008	38.379	0.000	0.000	0.000	0.000	0.000	0.000
112	D	111	SER	0	-0.005	0.001	38.300	0.001	0.001	0.000	0.000	0.000	0.000
113	D	112	LEU	0	0.015	0.011	37.528	0.001	0.001	0.000	0.000	0.000	0.000
114	D	113	ILE	0	0.021	0.020	41.163	0.000	0.000	0.000	0.000	0.000	0.000
115	D	114	LEU	0	-0.038	-0.013	43.182	0.000	0.000	0.000	0.000	0.000	0.000
116	D	115	ALA	0	0.000	-0.001	42.806	0.000	0.000	0.000	0.000	0.000	0.000
117	D	116	ALA	0	0.046	0.017	44.812	0.001	0.001	0.000	0.000	0.000	0.000
118	D	117	SER	0	-0.030	-0.002	46.599	-0.001	-0.001	0.000	0.000	0.000	0.000
119	D	118	ARG	1	0.864	0.934	48.473	-0.007	-0.007	0.000	0.000	0.000	0.000
120	D	119	HIS	0	0.039	0.028	48.942	0.001	0.001	0.000	0.000	0.000	0.000
121	D	120	LEU	0	-0.005	-0.004	43.818	0.001	0.001	0.000	0.000	0.000	0.000
122	D	121	PRO	0	0.031	0.004	43.121	0.001	0.001	0.000	0.000	0.000	0.000
123	D	122	SER	0	0.050	0.026	45.155	0.001	0.001	0.000	0.000	0.000	0.000
124	D	123	TYR	0	-0.012	-0.001	48.558	0.000	0.000	0.000	0.000	0.000	0.000
125	D	124	ILE	0	-0.034	-0.011	44.149	0.001	0.001	0.000	0.000	0.000	0.000
126	D	125	GLU	-1	-0.857	-0.909	45.874	0.019	0.019	0.000	0.000	0.000	0.000
127	D	126	GLN	0	-0.022	-0.027	47.218	0.000	0.000	0.000	0.000	0.000	0.000
128	D	127	LEU	0	-0.047	-0.012	49.063	0.000	0.000	0.000	0.000	0.000	0.000
129	D	128	HIS	0	-0.103	-0.066	45.436	0.002	0.002	0.000	0.000	0.000	0.000
130	D	129	ALA	0	-0.028	0.003	48.904	0.001	0.001	0.000	0.000	0.000	0.000
131	D	130	GLY	0	-0.028	-0.005	51.228	0.000	0.000	0.000	0.000	0.000	0.000
132	D	131	HIS	0	-0.037	-0.015	53.821	-0.002	-0.002	0.000	0.000	0.000	0.000
133	D	132	TRP	0	0.005	-0.004	53.864	0.000	0.000	0.000	0.000	0.000	0.000
134	D	133	GLN	0	-0.035	-0.026	54.611	0.000	0.000	0.000	0.000	0.000	0.000
135	D	134	GLN	0	0.016	0.016	54.778	-0.002	-0.002	0.000	0.000	0.000	0.000
136	D	135	ASN	0	-0.015	-0.036	52.145	0.001	0.001	0.000	0.000	0.000	0.000
137	D	136	GLY	0	0.060	0.030	52.809	0.000	0.000	0.000	0.000	0.000	0.000
138	D	137	GLY	0	-0.031	-0.014	54.621	-0.001	-0.001	0.000	0.000	0.000	0.000
139	D	138	LEU	0	0.014	0.013	51.047	-0.001	-0.001	0.000	0.000	0.000	0.000
140	D	139	GLY	0	-0.004	0.014	55.525	-0.001	-0.001	0.000	0.000	0.000	0.000
141	D	140	LEU	0	-0.005	-0.008	56.072	0.001	0.001	0.000	0.000	0.000	0.000
142	D	141	GLY	0	0.036	0.032	53.336	0.000	0.000	0.000	0.000	0.000	0.000
143	D	142	ARG	1	0.863	0.918	50.997	0.001	0.001	0.000	0.000	0.000	0.000
144	D	143	THR	0	-0.029	-0.019	52.464	0.001	0.001	0.000	0.000	0.000	0.000
145	D	144	LEU	0	0.024	-0.001	47.155	0.000	0.000	0.000	0.000	0.000	0.000
146	D	145	SER	0	0.011	0.009	51.794	-0.001	-0.001	0.000	0.000	0.000	0.000
147	D	146	GLY	0	-0.001	-0.003	54.322	0.001	0.001	0.000	0.000	0.000	0.000
148	D	147	ARG	1	0.751	0.860	53.431	0.002	0.002	0.000	0.000	0.000	0.000
149	D	148	THR	0	0.003	-0.001	53.319	-0.001	-0.001	0.000	0.000	0.000	0.000
150	D	149	LEU	0	-0.014	-0.014	45.760	0.000	0.000	0.000	0.000	0.000	0.000
151	D	150	GLY	0	0.003	-0.003	49.532	-0.001	-0.001	0.000	0.000	0.000	0.000
152	D	151	ILE	0	-0.019	-0.013	43.687	0.000	0.000	0.000	0.000	0.000	0.000
153	D	152	TRP	0	0.057	0.025	44.290	-0.001	-0.001	0.000	0.000	0.000	0.000
154	D	153	GLY	0	-0.036	-0.024	41.125	-0.002	-0.002	0.000	0.000	0.000	0.000
155	D	154	LEU	0	0.058	0.025	41.668	0.001	0.001	0.000	0.000	0.000	0.000
156	D	155	GLY	0	0.019	0.019	38.032	-0.002	-0.002	0.000	0.000	0.000	0.000
157	D	156	LYS	1	0.982	0.966	31.584	0.055	0.055	0.000	0.000	0.000	0.000
158	D	157	ILE	0	0.020	0.012	32.665	0.002	0.002	0.000	0.000	0.000	0.000
159	D	158	GLY	0	0.059	0.030	36.830	0.003	0.003	0.000	0.000	0.000	0.000
160	D	159	GLN	0	-0.062	-0.040	39.963	0.002	0.002	0.000	0.000	0.000	0.000
161	D	160	ARG	1	0.965	0.993	35.166	0.019	0.019	0.000	0.000	0.000	0.000
162	D	161	ILE	0	-0.002	0.010	38.883	0.002	0.002	0.000	0.000	0.000	0.000
163	D	162	ALA	0	0.037	0.020	41.856	0.002	0.002	0.000	0.000	0.000	0.000
164	D	163	GLN	0	-0.016	-0.013	41.274	0.001	0.001	0.000	0.000	0.000	0.000
165	D	164	PHE	0	-0.032	-0.017	38.228	0.001	0.001	0.000	0.000	0.000	0.000
166	D	165	GLY	0	0.074	0.018	44.414	0.001	0.001	0.000	0.000	0.000	0.000
167	D	166	HIS	0	-0.002	0.012	47.426	0.001	0.001	0.000	0.000	0.000	0.000
168	D	167	VAL	0	-0.015	-0.008	46.522	0.001	0.001	0.000	0.000	0.000	0.000
169	D	168	PHE	0	-0.047	-0.023	45.256	0.002	0.002	0.000	0.000	0.000	0.000
170	D	169	GLY	0	0.010	0.010	49.868	0.001	0.001	0.000	0.000	0.000	0.000
171	D	170	MET	0	-0.064	-0.005	49.392	0.000	0.000	0.000	0.000	0.000	0.000
172	D	171	PRO	0	-0.001	0.005	52.044	-0.001	-0.001	0.000	0.000	0.000	0.000
173	D	172	ILE	0	-0.007	0.014	48.250	0.000	0.000	0.000	0.000	0.000	0.000
174	D	173	LEU	0	0.017	0.013	50.917	-0.001	-0.001	0.000	0.000	0.000	0.000
175	D	174	VAL	0	0.013	-0.002	47.268	0.000	0.000	0.000	0.000	0.000	0.000
176	D	175	TRP	0	0.030	0.026	48.636	0.000	0.000	0.000	0.000	0.000	0.000
177	D	176	GLY	0	0.051	0.022	46.972	-0.001	-0.001	0.000	0.000	0.000	0.000
178	D	177	SER	0	0.010	0.015	45.409	0.001	0.001	0.000	0.000	0.000	0.000
179	D	178	GLU	-1	-0.859	-0.938	48.184	-0.025	-0.025	0.000	0.000	0.000	0.000
180	D	179	ALA	0	0.008	0.010	46.303	0.000	0.000	0.000	0.000	0.000	0.000
181	D	180	SER	0	-0.038	-0.030	45.073	-0.001	-0.001	0.000	0.000	0.000	0.000
182	D	181	ARG	1	0.914	0.952	46.618	0.024	0.024	0.000	0.000	0.000	0.000
183	D	182	GLN	0	-0.025	-0.011	49.859	0.002	0.002	0.000	0.000	0.000	0.000
184	D	183	LYS	1	0.880	0.939	44.219	0.032	0.032	0.000	0.000	0.000	0.000
185	D	184	ALA	0	0.003	-0.021	47.884	0.001	0.001	0.000	0.000	0.000	0.000
186	D	185	LEU	0	0.023	0.015	49.153	0.001	0.001	0.000	0.000	0.000	0.000
187	D	186	GLU	-1	-0.868	-0.911	48.504	-0.029	-0.029	0.000	0.000	0.000	0.000
188	D	187	LEU	0	-0.100	-0.049	45.136	0.000	0.000	0.000	0.000	0.000	0.000
189	D	188	GLY	0	-0.010	0.013	49.644	0.001	0.001	0.000	0.000	0.000	0.000
190	D	189	TYR	0	-0.058	-0.033	46.420	0.001	0.001	0.000	0.000	0.000	0.000
191	D	190	GLN	0	0.022	0.003	52.323	0.000	0.000	0.000	0.000	0.000	0.000
192	D	191	ALA	0	-0.016	-0.012	52.550	-0.001	-0.001	0.000	0.000	0.000	0.000
193	D	192	ALA	0	-0.027	-0.017	53.242	0.001	0.001	0.000	0.000	0.000	0.000
194	D	193	ALA	0	0.009	-0.004	55.041	-0.001	-0.001	0.000	0.000	0.000	0.000
195	D	194	ASP	-1	-0.827	-0.933	55.569	-0.016	-0.016	0.000	0.000	0.000	0.000
196	D	195	LYS	1	0.833	0.908	50.376	0.019	0.019	0.000	0.000	0.000	0.000
197	D	196	ALA	0	0.024	0.007	53.864	0.001	0.001	0.000	0.000	0.000	0.000
198	D	197	GLU	-1	-0.884	-0.950	56.892	-0.012	-0.012	0.000	0.000	0.000	0.000
199	D	198	PHE	0	-0.063	-0.037	47.949	0.001	0.001	0.000	0.000	0.000	0.000
200	D	199	PHE	0	0.001	-0.019	48.322	0.000	0.000	0.000	0.000	0.000	0.000
201	D	200	ALA	0	0.029	0.036	53.676	0.001	0.001	0.000	0.000	0.000	0.000
202	D	201	LYS	1	0.893	0.945	56.207	0.011	0.011	0.000	0.000	0.000	0.000
203	D	202	ALA	0	-0.005	0.010	51.243	0.001	0.001	0.000	0.000	0.000	0.000
204	D	203	ASP	-1	-0.821	-0.876	53.303	-0.005	-0.005	0.000	0.000	0.000	0.000
205	D	204	VAL	0	-0.005	-0.004	47.026	0.001	0.001	0.000	0.000	0.000	0.000
206	D	205	LEU	0	-0.001	0.015	46.751	-0.001	-0.001	0.000	0.000	0.000	0.000
207	D	206	SER	0	0.015	0.002	41.775	0.001	0.001	0.000	0.000	0.000	0.000
208	D	207	LEU	0	-0.003	0.002	41.449	-0.002	-0.002	0.000	0.000	0.000	0.000
209	D	208	HIS	0	0.006	0.000	37.952	0.002	0.002	0.000	0.000	0.000	0.000
210	D	209	LEU	0	-0.001	0.013	39.038	-0.003	-0.003	0.000	0.000	0.000	0.000
211	D	210	ARG	1	0.974	0.979	33.344	0.052	0.052	0.000	0.000	0.000	0.000
212	D	211	LEU	0	0.043	0.034	34.865	0.001	0.001	0.000	0.000	0.000	0.000
213	D	212	ASN	0	-0.015	-0.019	35.372	-0.003	-0.003	0.000	0.000	0.000	0.000
214	D	213	ASP	-1	-0.774	-0.888	37.683	-0.042	-0.042	0.000	0.000	0.000	0.000
215	D	214	ALA	0	-0.043	-0.005	40.491	0.002	0.002	0.000	0.000	0.000	0.000
216	D	215	THR	0	-0.046	-0.046	39.361	0.002	0.002	0.000	0.000	0.000	0.000
217	D	216	ARG	1	0.881	0.935	36.682	0.040	0.040	0.000	0.000	0.000	0.000
218	D	217	GLY	0	0.004	0.003	41.813	0.000	0.000	0.000	0.000	0.000	0.000
219	D	218	ILE	0	-0.064	-0.011	44.039	0.001	0.001	0.000	0.000	0.000	0.000
220	D	219	VAL	0	-0.080	-0.042	45.118	0.001	0.001	0.000	0.000	0.000	0.000
221	D	220	THR	0	0.041	-0.010	47.342	0.001	0.001	0.000	0.000	0.000	0.000
222	D	221	LYS	1	0.966	0.952	50.104	0.008	0.008	0.000	0.000	0.000	0.000
223	D	222	GLN	0	-0.001	-0.014	51.831	0.001	0.001	0.000	0.000	0.000	0.000
224	D	223	ASP	-1	-0.764	-0.826	50.946	-0.016	-0.016	0.000	0.000	0.000	0.000
225	D	224	LEU	0	0.025	0.007	47.956	0.001	0.001	0.000	0.000	0.000	0.000
226	D	225	LEU	0	-0.041	-0.021	52.090	0.001	0.001	0.000	0.000	0.000	0.000
227	D	226	ALA	0	-0.007	0.017	55.484	0.001	0.001	0.000	0.000	0.000	0.000
228	D	227	MET	0	-0.090	-0.016	49.869	0.000	0.000	0.000	0.000	0.000	0.000
229	D	228	LYS	1	0.860	0.926	55.324	0.007	0.007	0.000	0.000	0.000	0.000
230	D	229	PRO	0	0.003	0.011	55.885	0.000	0.000	0.000	0.000	0.000	0.000
231	D	230	ASP	-1	-0.785	-0.885	55.970	-0.002	-0.002	0.000	0.000	0.000	0.000
232	D	231	SER	0	-0.055	-0.035	52.390	0.000	0.000	0.000	0.000	0.000	0.000
233	D	232	LEU	0	-0.030	-0.005	46.285	0.001	0.001	0.000	0.000	0.000	0.000
234	D	233	PHE	0	-0.002	-0.010	44.099	-0.001	-0.001	0.000	0.000	0.000	0.000
235	D	234	VAL	0	0.022	0.000	41.419	0.001	0.001	0.000	0.000	0.000	0.000
236	D	235	ASN	0	0.003	-0.019	39.451	-0.003	-0.003	0.000	0.000	0.000	0.000
237	D	236	THR	0	0.058	-0.005	36.160	0.001	0.001	0.000	0.000	0.000	0.000
238	D	237	SER	0	-0.078	-0.025	35.194	-0.002	-0.002	0.000	0.000	0.000	0.000
239	D	238	ARG	1	0.863	0.901	30.635	0.030	0.030	0.000	0.000	0.000	0.000
240	D	239	ALA	0	0.060	0.056	36.404	0.000	0.000	0.000	0.000	0.000	0.000
241	D	240	GLU	-1	-0.738	-0.864	35.130	-0.025	-0.025	0.000	0.000	0.000	0.000
242	D	241	LEU	0	-0.063	-0.023	38.865	-0.002	-0.002	0.000	0.000	0.000	0.000
243	D	242	VAL	0	-0.061	-0.030	41.500	0.000	0.000	0.000	0.000	0.000	0.000
244	D	243	GLU	-1	-0.831	-0.911	43.660	-0.014	-0.014	0.000	0.000	0.000	0.000
245	D	244	SER	0	-0.015	-0.029	43.097	0.002	0.002	0.000	0.000	0.000	0.000
246	D	245	GLY	0	0.021	0.016	44.733	0.001	0.001	0.000	0.000	0.000	0.000
247	D	246	ALA	0	-0.043	-0.018	46.645	0.001	0.001	0.000	0.000	0.000	0.000
248	D	247	LEU	0	0.013	-0.002	43.818	0.001	0.001	0.000	0.000	0.000	0.000
249	D	248	TYR	0	0.063	0.026	46.334	0.000	0.000	0.000	0.000	0.000	0.000
250	D	249	SER	0	-0.013	0.003	48.004	0.000	0.000	0.000	0.000	0.000	0.000
251	D	250	VAL	0	-0.006	-0.015	51.125	0.001	0.001	0.000	0.000	0.000	0.000
252	D	251	MET	0	-0.031	-0.005	48.104	0.001	0.001	0.000	0.000	0.000	0.000
253	D	252	GLN	0	-0.009	0.002	51.295	0.001	0.001	0.000	0.000	0.000	0.000
254	D	253	ALA	0	-0.024	-0.002	52.908	0.000	0.000	0.000	0.000	0.000	0.000
255	D	254	ASN	0	-0.038	-0.024	54.975	0.001	0.001	0.000	0.000	0.000	0.000
256	D	255	PRO	0	0.051	0.017	54.384	0.000	0.000	0.000	0.000	0.000	0.000
257	D	256	MET	0	-0.051	-0.009	55.122	0.001	0.001	0.000	0.000	0.000	0.000
258	D	257	ARG	1	0.837	0.936	51.309	0.005	0.005	0.000	0.000	0.000	0.000
259	D	258	GLN	0	0.038	-0.006	48.977	0.000	0.000	0.000	0.000	0.000	0.000
260	D	259	ALA	0	-0.006	-0.013	45.545	-0.002	-0.002	0.000	0.000	0.000	0.000
261	D	260	ALA	0	-0.004	0.005	42.388	0.002	0.002	0.000	0.000	0.000	0.000
262	D	261	VAL	0	-0.016	-0.012	39.667	-0.003	-0.003	0.000	0.000	0.000	0.000
263	D	262	ASP	-1	-0.788	-0.898	33.541	0.007	0.007	0.000	0.000	0.000	0.000
264	D	263	VAL	0	-0.054	-0.014	33.547	0.001	0.001	0.000	0.000	0.000	0.000
265	D	264	TYR	0	-0.029	-0.049	34.920	0.001	0.001	0.000	0.000	0.000	0.000
266	D	265	GLU	-1	-0.869	-0.931	35.542	-0.014	-0.014	0.000	0.000	0.000	0.000
267	D	266	ASN	0	-0.034	-0.014	34.352	-0.004	-0.004	0.000	0.000	0.000	0.000
268	D	267	GLU	-1	-0.786	-0.864	31.034	0.000	0.000	0.000	0.000	0.000	0.000
269	D	268	PRO	0	0.034	-0.005	29.039	-0.001	-0.001	0.000	0.000	0.000	0.000
270	D	269	ALA	0	0.010	0.038	31.878	-0.002	-0.002	0.000	0.000	0.000	0.000
271	D	270	LEU	0	-0.019	-0.026	33.417	0.004	0.004	0.000	0.000	0.000	0.000
272	D	271	PRO	0	0.054	0.008	37.263	-0.002	-0.002	0.000	0.000	0.000	0.000
273	D	272	ASN	0	-0.044	-0.025	37.564	-0.001	-0.001	0.000	0.000	0.000	0.000
274	D	273	ASN	0	-0.032	-0.010	35.520	-0.001	-0.001	0.000	0.000	0.000	0.000
275	D	274	GLU	-1	-0.799	-0.887	39.066	-0.002	-0.002	0.000	0.000	0.000	0.000
276	D	275	PRO	0	0.047	0.017	41.067	0.002	0.002	0.000	0.000	0.000	0.000
277	D	276	LEU	0	-0.017	-0.006	41.859	0.000	0.000	0.000	0.000	0.000	0.000
278	D	277	LEU	0	-0.019	-0.011	38.602	0.001	0.001	0.000	0.000	0.000	0.000
279	D	278	SER	0	-0.113	-0.055	43.219	0.001	0.001	0.000	0.000	0.000	0.000
280	D	279	LEU	0	-0.028	-0.011	46.587	0.000	0.000	0.000	0.000	0.000	0.000
281	D	280	PRO	0	0.030	0.017	47.342	0.000	0.000	0.000	0.000	0.000	0.000
282	D	281	ASN	0	-0.062	-0.034	49.154	0.001	0.001	0.000	0.000	0.000	0.000
283	D	282	VAL	0	-0.025	-0.021	43.780	-0.002	-0.002	0.000	0.000	0.000	0.000
284	D	283	LEU	0	-0.015	0.007	40.910	0.002	0.002	0.000	0.000	0.000	0.000
285	D	284	CYS	0	0.004	0.006	39.469	-0.002	-0.002	0.000	0.000	0.000	0.000
286	D	285	ALA	0	0.001	0.003	35.883	0.003	0.003	0.000	0.000	0.000	0.000
287	D	286	PRO	0	0.014	0.011	32.074	-0.003	-0.003	0.000	0.000	0.000	0.000
288	D	287	HIS	1	0.799	0.886	30.320	0.008	0.008	0.000	0.000	0.000	0.000
289	D	288	LEU	0	-0.002	-0.030	29.949	0.002	0.002	0.000	0.000	0.000	0.000
290	D	289	GLY	0	-0.018	-0.002	31.169	0.001	0.001	0.000	0.000	0.000	0.000
291	D	290	TYR	0	0.006	0.011	24.512	-0.001	-0.001	0.000	0.000	0.000	0.000
292	D	291	VAL	0	-0.001	0.016	25.822	0.002	0.002	0.000	0.000	0.000	0.000
293	D	292	GLU	-1	-0.730	-0.849	26.071	0.024	0.024	0.000	0.000	0.000	0.000
294	D	293	LYS	1	0.894	0.943	22.454	-0.087	-0.087	0.000	0.000	0.000	0.000
295	D	294	ASN	0	-0.034	-0.049	23.964	0.005	0.005	0.000	0.000	0.000	0.000
296	D	295	SER	0	-0.077	-0.053	24.145	-0.009	-0.009	0.000	0.000	0.000	0.000
297	D	296	TYR	0	0.042	0.004	21.010	-0.014	-0.014	0.000	0.000	0.000	0.000
298	D	297	GLU	-1	-0.718	-0.835	19.481	0.105	0.105	0.000	0.000	0.000	0.000
299	D	298	ILE	0	-0.021	-0.005	19.163	-0.007	-0.007	0.000	0.000	0.000	0.000
300	D	299	TYR	0	-0.067	-0.046	19.628	-0.023	-0.023	0.000	0.000	0.000	0.000
301	D	300	PHE	0	0.039	-0.009	15.005	-0.023	-0.023	0.000	0.000	0.000	0.000
302	D	301	GLN	0	-0.013	-0.002	14.591	0.039	0.039	0.000	0.000	0.000	0.000
303	D	302	ALA	0	-0.021	-0.006	14.696	-0.027	-0.027	0.000	0.000	0.000	0.000
304	D	303	ALA	0	0.013	0.007	14.403	-0.046	-0.046	0.000	0.000	0.000	0.000
305	D	304	PHE	0	0.066	0.005	10.608	-0.036	-0.036	0.000	0.000	0.000	0.000
306	D	305	GLU	-1	-0.816	-0.880	9.740	-0.211	-0.211	0.000	0.000	0.000	0.000
307	D	306	ASN	0	-0.060	-0.030	10.339	-0.164	-0.164	0.000	0.000	0.000	0.000
308	D	307	VAL	0	0.018	0.019	5.926	-0.162	-0.162	0.000	0.000	0.000	0.000
309	D	308	VAL	0	-0.009	0.002	5.935	-0.421	-0.421	0.000	0.000	0.000	0.000
310	D	309	LYS	1	0.839	0.897	6.454	-0.067	-0.067	0.000	0.000	0.000	0.000
311	D	310	PHE	0	0.028	0.005	6.554	-0.177	-0.177	0.000	0.000	0.000	0.000
312	D	311	ALA	0	-0.034	-0.012	2.270	-0.804	-0.336	0.854	-0.307	-1.015	0.001
313	D	312	HIS	0	-0.024	-0.006	2.737	-4.158	-2.915	0.955	-0.875	-1.324	-0.010
314	D	313	SER	0	-0.083	-0.027	4.881	0.388	0.450	-0.001	-0.001	-0.060	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:0:MET)