FMO DATABASE

FMODB ID: R8N58

Calculation Name: 1X42-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1X42

Chain ID: A

ChEMBL ID:

UniProt ID: O58216

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:

Apendix: None

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	229
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3007131.350932
FMO2-HF: Nuclear repulsion	2913932.131446
FMO2-HF: Total energy	-93199.219486
FMO2-MP2: Total energy	-93471.001112

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-14.843	-6.253	4.763	-4.64	-8.714	-0.033

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.002

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	3	ARG	1	0.798	0.873	2.434	-3.669	0.329	2.503	-2.352	-4.149	-0.007
4	A	4	ALA	0	-0.006	0.003	3.696	1.291	1.546	0.007	-0.012	-0.250	0.000
5	A	5	VAL	0	0.014	0.010	7.291	-0.332	-0.332	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.044	-0.016	10.022	0.287	0.287	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.021	-0.004	13.179	-0.028	-0.028	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.762	-0.874	16.844	-0.484	-0.484	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.004	-0.029	20.449	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.027	0.009	23.047	0.004	0.004	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.017	0.022	25.750	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.033	-0.013	19.548	-0.029	-0.029	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.031	-0.031	18.700	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.017	-0.005	22.814	0.032	0.032	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.030	-0.012	26.491	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.073	0.024	28.783	0.016	0.016	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.811	-0.887	30.939	-0.270	-0.270	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.064	0.031	32.317	0.017	0.017	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.812	-0.884	31.135	-0.255	-0.255	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.043	0.041	33.923	0.014	0.014	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.857	0.922	35.808	0.210	0.210	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.037	-0.028	35.225	0.012	0.012	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.029	-0.043	34.434	0.019	0.019	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.026	-0.016	39.095	0.010	0.010	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.780	0.871	41.002	0.146	0.146	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.010	0.022	38.135	0.007	0.007	0.000	0.000	0.000	0.000
27	A	27	MET	0	-0.010	-0.001	41.130	0.009	0.009	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.824	-0.902	45.129	-0.126	-0.126	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.821	-0.876	45.315	-0.123	-0.123	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.060	-0.034	45.275	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.074	-0.030	48.003	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.020	0.020	50.679	0.005	0.005	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.939	-0.978	52.651	-0.089	-0.089	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.077	-0.049	54.074	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.007	0.003	54.874	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.034	-0.013	50.981	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	ASN	0	0.008	-0.004	50.166	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.111	0.051	47.095	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.934	0.967	45.248	0.131	0.131	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.017	-0.001	45.910	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.021	0.009	45.603	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.005	-0.002	39.895	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.855	-0.925	42.239	-0.165	-0.165	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.817	-0.898	42.906	-0.142	-0.142	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.019	-0.051	38.526	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.832	-0.886	37.283	-0.221	-0.221	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.844	0.928	38.766	0.147	0.147	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.008	-0.013	40.047	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.015	-0.018	37.065	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.835	0.904	34.300	0.229	0.229	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.898	-0.947	35.741	-0.208	-0.208	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.007	0.001	37.710	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.015	-0.017	32.821	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.015	0.004	33.199	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.087	-0.041	33.685	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	TYR	0	0.017	0.008	33.354	0.008	0.008	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.019	0.025	29.229	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.053	-0.023	27.493	0.013	0.013	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.834	0.910	28.509	0.230	0.230	0.000	0.000	0.000	0.000
60	A	60	PRO	0	-0.007	-0.019	30.602	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.047	-0.051	30.096	0.005	0.005	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.786	0.862	32.061	0.191	0.191	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.002	0.009	34.154	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.017	-0.003	30.299	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.868	0.929	34.606	0.165	0.165	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.912	-0.964	37.220	-0.163	-0.163	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.041	-0.018	35.266	0.008	0.008	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.778	-0.861	35.589	-0.212	-0.212	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.781	-0.866	39.506	-0.135	-0.135	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.838	-0.871	42.345	-0.150	-0.150	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.027	-0.010	40.995	0.008	0.008	0.000	0.000	0.000	0.000
72	A	72	MET	0	0.004	0.002	43.554	0.009	0.009	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.758	0.853	45.254	0.132	0.132	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.997	1.004	46.777	0.142	0.142	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.033	-0.022	44.937	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.016	-0.001	49.023	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.969	-0.976	51.249	-0.101	-0.101	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.803	0.901	50.170	0.125	0.125	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.076	-0.079	49.684	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.020	0.037	54.366	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.002	0.029	48.773	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.907	0.925	52.732	0.098	0.098	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.003	-0.008	44.999	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.005	0.018	46.833	0.005	0.005	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.761	-0.893	47.447	-0.118	-0.118	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.030	0.009	45.483	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.035	0.011	41.363	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	TRP	0	0.063	0.018	34.691	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.909	-0.954	39.323	-0.133	-0.133	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.053	-0.030	40.511	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	91	HIS	0	-0.001	0.006	34.917	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.043	0.041	33.599	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.815	0.874	36.140	0.128	0.128	0.000	0.000	0.000	0.000
94	A	94	MET	0	-0.037	-0.024	37.843	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	HIS	1	0.820	0.875	32.405	0.228	0.228	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.051	-0.022	32.975	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.910	0.970	33.946	0.145	0.145	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.065	-0.052	35.985	0.007	0.007	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.042	0.051	31.776	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.878	-0.930	30.253	-0.214	-0.214	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.031	0.009	23.899	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	102	TYR	0	-0.026	-0.026	24.194	0.018	0.018	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.007	-0.019	24.845	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.775	-0.855	20.600	-0.441	-0.441	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.012	0.017	20.213	-0.042	-0.042	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.040	0.017	19.126	-0.046	-0.046	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.919	-0.960	18.612	-0.433	-0.433	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.041	0.016	14.870	-0.033	-0.033	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.014	0.015	14.558	-0.095	-0.095	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.926	0.948	14.279	0.295	0.295	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.094	-0.044	13.542	-0.027	-0.027	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.030	0.014	9.393	-0.070	-0.070	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.864	0.929	9.463	0.413	0.413	0.000	0.000	0.000	0.000
114	A	114	GLY	0	-0.059	-0.016	10.109	0.067	0.067	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.784	0.892	5.915	1.578	1.578	0.000	0.000	0.000	0.000
116	A	116	TYR	0	-0.047	-0.042	2.900	-1.197	-0.559	0.133	-0.095	-0.675	0.000
117	A	117	HIS	0	0.001	0.006	6.512	0.465	0.465	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.004	-0.007	8.958	-0.260	-0.260	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.006	-0.004	11.796	0.176	0.176	0.000	0.000	0.000	0.000
120	A	120	MET	0	-0.043	0.006	14.345	-0.026	-0.026	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.017	-0.016	15.540	0.025	0.025	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.011	-0.006	19.345	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.708	-0.829	22.980	-0.396	-0.396	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.063	-0.061	26.464	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.678	-0.788	28.182	-0.242	-0.242	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.003	-0.047	26.052	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.945	-0.963	28.431	-0.187	-0.187	0.000	0.000	0.000	0.000
128	A	128	TYR	0	-0.002	-0.028	30.934	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.011	0.004	23.801	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.024	-0.006	23.628	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.032	0.023	27.729	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	HIS	0	-0.003	-0.019	28.852	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.023	-0.003	22.706	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.829	-0.921	26.345	-0.243	-0.243	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.085	-0.023	28.151	0.008	0.008	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.045	-0.023	26.335	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.018	0.007	26.646	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.023	-0.028	21.508	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.836	0.943	21.241	0.218	0.218	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.881	-0.957	21.064	-0.290	-0.290	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.086	-0.047	17.820	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.006	-0.015	15.852	-0.080	-0.080	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.811	-0.880	12.281	-0.620	-0.620	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.048	-0.014	14.850	0.019	0.019	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.052	0.016	16.564	-0.054	-0.054	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.019	-0.002	18.082	0.052	0.052	0.000	0.000	0.000	0.000
147	A	147	THR	0	0.010	0.000	20.736	-0.026	-0.026	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.057	0.022	24.108	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.880	-0.896	26.430	-0.233	-0.233	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.847	-0.907	23.158	-0.371	-0.371	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.006	0.002	23.410	0.012	0.012	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.019	0.013	25.267	0.016	0.016	0.000	0.000	0.000	0.000
153	A	153	PHE	0	-0.061	-0.038	26.503	0.022	0.022	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.018	0.019	26.599	-0.028	-0.028	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.809	0.905	21.925	0.549	0.549	0.000	0.000	0.000	0.000
156	A	156	PRO	0	-0.007	-0.021	23.237	0.036	0.036	0.000	0.000	0.000	0.000
157	A	157	HIS	0	0.006	0.004	22.911	-0.043	-0.043	0.000	0.000	0.000	0.000
158	A	158	PRO	0	0.058	0.014	20.547	-0.032	-0.032	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.923	0.950	20.233	0.267	0.267	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.015	-0.002	21.321	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	161	PHE	0	0.032	0.016	16.753	-0.028	-0.028	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.901	-0.945	16.677	-0.527	-0.527	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.037	-0.016	17.187	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.022	0.018	16.020	0.015	0.015	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.007	-0.005	11.396	-0.030	-0.030	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.852	0.912	13.064	0.515	0.515	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.763	0.869	15.412	0.497	0.497	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.008	0.003	10.837	0.059	0.059	0.000	0.000	0.000	0.000
169	A	169	GLY	0	-0.013	0.022	10.953	0.020	0.020	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.067	-0.042	7.596	0.047	0.047	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.872	0.935	5.483	2.087	2.087	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.082	0.029	8.666	-0.428	-0.428	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.884	-0.953	6.204	-1.677	-1.677	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.862	-0.894	3.684	-3.323	-2.886	0.000	-0.075	-0.363	0.000
175	A	175	ALA	0	0.006	-0.007	5.673	-0.423	-0.423	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.050	0.029	8.085	0.188	0.188	0.000	0.000	0.000	0.000
177	A	177	TYR	0	-0.045	-0.036	10.517	0.163	0.163	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.004	-0.001	14.193	0.041	0.041	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.032	0.010	16.634	0.050	0.050	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.850	-0.925	20.258	-0.419	-0.419	0.000	0.000	0.000	0.000
181	A	181	ASN	0	0.037	0.035	23.218	0.041	0.041	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.046	-0.001	22.201	-0.032	-0.032	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.012	0.011	22.288	-0.029	-0.029	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.873	0.918	23.372	0.357	0.357	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.746	-0.867	20.002	-0.596	-0.596	0.000	0.000	0.000	0.000
186	A	186	CYS	0	-0.074	-0.003	17.988	-0.103	-0.103	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.037	0.020	18.215	-0.038	-0.038	0.000	0.000	0.000	0.000
188	A	188	GLY	0	-0.019	-0.022	19.750	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.030	-0.036	15.177	-0.042	-0.042	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.889	0.951	12.515	0.973	0.973	0.000	0.000	0.000	0.000
191	A	191	ASN	0	-0.042	-0.017	15.386	0.012	0.012	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.079	-0.028	14.386	0.059	0.059	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.006	0.003	11.668	-0.100	-0.100	0.000	0.000	0.000	0.000
194	A	194	MET	0	-0.064	-0.007	10.086	-0.157	-0.157	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.018	-0.001	8.626	0.280	0.280	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.039	-0.051	11.033	-0.015	-0.015	0.000	0.000	0.000	0.000
197	A	197	ILE	0	0.015	-0.005	11.616	0.024	0.024	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.003	-0.016	15.590	0.032	0.032	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.026	0.003	19.371	0.010	0.010	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.753	-0.892	21.394	-0.327	-0.327	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.824	0.887	23.325	0.434	0.434	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.873	0.933	26.398	0.292	0.292	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.053	-0.003	27.278	0.018	0.018	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.962	-0.994	28.245	-0.261	-0.261	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.777	0.865	25.202	0.429	0.429	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.915	0.955	26.644	0.263	0.263	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.970	-0.969	27.318	-0.244	-0.244	0.000	0.000	0.000	0.000
208	A	208	PHE	0	-0.024	-0.026	25.857	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	TRP	0	0.011	-0.018	22.740	-0.025	-0.025	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.803	-0.872	21.381	-0.387	-0.387	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.759	0.865	21.395	0.351	0.351	0.000	0.000	0.000	0.000
212	A	213	ASP	-1	-0.810	-0.854	13.311	-0.985	-0.985	0.000	0.000	0.000	0.000
213	A	214	PHE	0	0.027	0.013	10.786	0.019	0.019	0.000	0.000	0.000	0.000
214	A	215	ILE	0	-0.028	-0.007	15.936	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	216	VAL	0	-0.021	0.004	16.665	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	SER	0	-0.081	-0.038	19.787	0.037	0.037	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.783	-0.886	20.959	-0.417	-0.417	0.000	0.000	0.000	0.000
218	A	219	LEU	0	0.064	0.016	17.959	-0.059	-0.059	0.000	0.000	0.000	0.000
219	A	220	ARG	1	0.783	0.869	16.483	0.310	0.310	0.000	0.000	0.000	0.000
220	A	221	GLU	-1	-0.841	-0.925	15.941	-0.548	-0.548	0.000	0.000	0.000	0.000
221	A	222	VAL	0	0.038	0.018	11.978	-0.070	-0.070	0.000	0.000	0.000	0.000
222	A	223	ILE	0	0.000	-0.003	10.466	-0.194	-0.194	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.851	0.930	10.052	0.484	0.484	0.000	0.000	0.000	0.000
224	A	225	ILE	0	0.066	0.045	10.098	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	226	VAL	0	-0.002	-0.005	5.721	-0.136	-0.136	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.853	-0.918	6.270	-2.123	-2.123	0.000	0.000	0.000	0.000
227	A	228	GLU	-1	-0.971	-0.979	7.525	-0.441	-0.441	0.000	0.000	0.000	0.000
228	A	229	LEU	0	-0.064	-0.027	5.221	0.232	0.232	0.000	0.000	0.000	0.000
229	A	230	ASN	0	-0.079	-0.010	2.647	-4.353	-1.091	2.120	-2.106	-3.277	-0.026

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