FMO DATABASE

FMODB ID: 4JNGN

Calculation Name: 3N4T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3N4T

Chain ID: A

ChEMBL ID:

UniProt ID: O68183

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	OptH
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	297
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4540069.836198
FMO2-HF: Nuclear repulsion	4417595.925964
FMO2-HF: Total energy	-122473.910234
FMO2-MP2: Total energy	-122831.230531

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.
-14.792	-11.726	18.343	-7.546	-13.862	-0.009

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 : -0.025 / q_NPA : -0.009

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	THR	0	0.033	0.006	3.794	-1.082	0.592	-0.023	-0.697	-0.953	0.004
4	A	4	TYR	0	-0.054	-0.043	6.207	0.132	0.132	0.000	0.000	0.000	0.000
5	A	5	THR	0	0.005	0.002	9.995	-0.071	-0.071	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.080	0.014	13.159	0.074	0.074	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.836	-0.907	16.027	0.205	0.205	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.071	-0.031	12.028	0.038	0.038	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.007	0.015	13.501	0.054	0.054	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.874	-0.946	15.573	0.245	0.245	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.909	0.955	17.913	-0.333	-0.333	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.063	-0.040	15.294	0.012	0.012	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.015	-0.009	17.422	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.893	-0.948	19.817	0.253	0.253	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.056	-0.026	19.554	0.018	0.018	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.063	-0.045	19.863	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.004	0.008	21.556	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.018	0.010	25.184	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.935	-0.969	26.813	0.165	0.165	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.073	-0.017	23.193	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.006	-0.008	26.296	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.006	0.015	21.231	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.036	-0.026	25.318	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.009	-0.011	24.276	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.018	0.020	17.123	0.025	0.025	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.856	-0.893	18.301	0.059	0.059	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.028	-0.027	12.231	0.048	0.048	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.059	-0.019	15.402	-0.048	-0.048	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.064	0.026	13.494	-0.070	-0.070	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.939	-0.962	6.169	0.724	0.724	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.054	0.039	7.568	-0.240	-0.240	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.045	0.010	3.703	-0.172	0.014	0.001	-0.022	-0.165	0.000
33	A	33	ASP	-1	-0.755	-0.861	3.133	0.133	1.377	0.085	-0.577	-0.751	-0.005
34	A	34	CYS	0	-0.064	-0.040	5.830	1.134	1.134	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.056	0.047	6.229	-0.225	-0.225	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.008	-0.009	9.708	0.031	0.031	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.029	0.001	10.851	-0.040	-0.040	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.803	-0.884	15.911	0.145	0.145	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.014	-0.008	19.094	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.002	-0.006	21.848	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.810	0.892	23.344	-0.095	-0.095	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.908	-0.943	24.995	0.132	0.132	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.033	-0.035	22.345	0.008	0.008	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.004	-0.003	16.737	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.027	0.007	16.405	0.032	0.032	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.798	0.904	12.531	-0.456	-0.456	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.029	0.004	10.032	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.032	0.018	8.087	0.196	0.196	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.879	0.952	3.036	-5.019	-3.801	1.580	-0.662	-2.136	0.003
50	A	50	HIS	0	-0.017	-0.024	2.437	0.528	-2.493	11.664	-3.512	-5.131	0.002
51	A	51	SER	0	0.017	0.007	4.805	-1.216	-1.186	-0.001	-0.011	-0.018	0.000
52	A	52	ARG	1	0.870	0.942	7.172	-0.672	-0.672	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.082	0.044	7.534	-0.491	-0.491	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.055	-0.039	8.277	-0.505	-0.505	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.038	-0.021	10.724	-0.307	-0.307	0.000	0.000	0.000	0.000
56	A	56	ASN	0	0.015	0.003	9.461	-0.178	-0.178	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.026	0.032	12.196	-0.138	-0.138	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.046	-0.019	13.844	-0.165	-0.165	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.034	-0.006	16.065	-0.095	-0.095	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.785	-0.877	14.876	0.433	0.433	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.000	-0.010	17.497	-0.073	-0.073	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.073	-0.040	19.796	-0.085	-0.085	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.034	0.005	19.282	-0.044	-0.044	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.031	0.017	19.880	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.906	0.957	23.125	-0.393	-0.393	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.794	0.910	25.162	-0.283	-0.283	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.026	-0.023	24.032	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	68	HIS	0	0.056	0.048	27.718	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.053	-0.036	28.619	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.917	0.967	30.045	-0.152	-0.152	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.001	0.015	26.496	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.038	-0.009	30.311	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.021	-0.012	27.983	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.011	0.004	27.847	0.011	0.011	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.034	0.018	23.760	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.017	-0.006	20.248	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.894	-0.948	23.301	0.201	0.201	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.059	-0.033	21.234	0.017	0.017	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.019	-0.003	23.272	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.023	0.005	20.950	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.060	-0.048	19.439	0.017	0.017	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.028	0.032	17.043	-0.040	-0.040	0.000	0.000	0.000	0.000
83	A	83	MET	0	-0.036	-0.025	18.068	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.006	0.007	15.858	0.088	0.088	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.002	-0.006	12.961	-0.047	-0.047	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.933	-0.959	13.103	1.267	1.267	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.010	-0.011	10.602	0.073	0.073	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.049	-0.020	5.914	0.428	0.428	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.051	0.014	12.046	-0.160	-0.160	0.000	0.000	0.000	0.000
90	A	90	MET	0	-0.036	-0.017	13.528	-0.163	-0.163	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.019	-0.019	12.327	0.168	0.168	0.000	0.000	0.000	0.000
92	A	92	PHE	0	0.044	0.025	12.384	0.085	0.085	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.010	-0.001	14.358	-0.062	-0.062	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.007	0.014	17.058	0.026	0.026	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.001	-0.014	16.294	-0.027	-0.027	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.032	0.015	21.393	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.813	0.904	22.527	-0.101	-0.101	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.014	0.002	23.217	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	99	LYN	0	0.003	0.005	24.514	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.039	0.002	26.617	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.059	-0.022	24.195	0.005	0.005	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.112	0.050	20.463	0.005	0.005	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.021	0.010	22.814	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	104	THR	0	0.024	0.023	23.225	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.121	0.059	23.246	0.016	0.016	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.000	0.009	26.214	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.003	-0.017	27.445	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.023	0.010	28.469	0.011	0.011	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.003	-0.024	30.185	0.016	0.016	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.043	-0.012	32.098	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.043	-0.004	31.884	0.007	0.007	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.027	0.012	35.058	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.964	0.964	37.037	0.046	0.046	0.000	0.000	0.000	0.000
114	A	114	GLN	0	-0.040	-0.034	38.508	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	SER	0	0.062	0.031	35.640	0.003	0.003	0.000	0.000	0.000	0.000
116	A	116	GLN	0	0.028	0.024	33.699	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.021	-0.016	34.042	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.040	-0.013	35.774	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.063	0.039	30.611	0.006	0.006	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.018	0.016	31.146	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.905	0.949	32.517	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.853	-0.945	31.954	0.028	0.028	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.036	0.025	26.835	0.009	0.009	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.006	0.012	29.438	0.007	0.007	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.891	0.948	31.679	-0.034	-0.034	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.038	0.011	24.559	0.007	0.007	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.031	0.013	24.944	0.010	0.010	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.006	-0.008	28.525	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.981	-0.987	31.124	0.074	0.074	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.027	-0.021	23.779	0.010	0.010	0.000	0.000	0.000	0.000
131	A	131	HIS	0	-0.030	0.011	25.306	0.006	0.006	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.013	-0.007	29.179	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.081	-0.021	27.980	0.005	0.005	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.027	-0.012	30.545	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.073	0.028	26.172	0.012	0.012	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.033	-0.034	29.478	0.009	0.009	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.041	-0.013	30.830	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	PHE	0	-0.031	0.000	24.512	0.016	0.016	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.950	0.973	24.674	-0.294	-0.294	0.000	0.000	0.000	0.000
140	A	140	SER	0	0.051	0.010	24.980	0.009	0.009	0.000	0.000	0.000	0.000
141	A	141	ASN	0	0.013	0.009	19.893	-0.048	-0.048	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.018	0.004	20.124	0.024	0.024	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.035	-0.008	21.579	-0.021	-0.021	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.003	0.012	17.894	0.005	0.005	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.876	-0.938	21.322	0.065	0.065	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.035	0.002	20.005	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.885	0.922	22.678	-0.031	-0.031	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.920	-0.953	21.513	0.065	0.065	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.822	0.909	15.356	0.133	0.133	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.011	0.008	19.100	-0.031	-0.031	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.005	-0.009	21.303	-0.035	-0.035	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.882	-0.953	17.805	0.055	0.055	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.787	-0.867	16.096	-0.175	-0.175	0.000	0.000	0.000	0.000
154	A	154	ASN	0	0.027	0.008	17.934	-0.056	-0.056	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.856	0.932	20.068	-0.056	-0.056	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.859	0.930	12.727	0.028	0.028	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.038	0.022	16.773	-0.041	-0.041	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.807	0.895	18.724	0.106	0.106	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.917	0.965	17.687	0.129	0.129	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.030	-0.028	13.290	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.062	0.033	17.708	-0.018	-0.018	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.067	-0.020	20.426	0.018	0.018	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.885	0.926	22.457	0.207	0.207	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.817	-0.892	18.905	-0.437	-0.437	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.032	0.017	22.610	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.934	0.967	25.151	0.210	0.210	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.002	-0.009	28.801	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.019	-0.004	30.759	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	GLN	0	0.040	0.029	26.309	0.006	0.006	0.000	0.000	0.000	0.000
170	A	170	MET	0	0.045	0.034	23.121	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.924	0.972	27.116	0.116	0.116	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.826	0.911	28.499	0.135	0.135	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.072	0.046	22.823	0.004	0.004	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.892	-0.950	25.660	-0.087	-0.087	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.811	-0.899	27.441	-0.094	-0.094	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.020	0.009	22.466	0.010	0.010	0.000	0.000	0.000	0.000
177	A	177	TYR	0	0.019	-0.009	19.239	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.859	0.932	25.896	0.091	0.091	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.890	-0.954	29.452	-0.079	-0.079	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.046	-0.020	23.808	0.010	0.010	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.040	-0.029	25.441	0.013	0.013	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.985	-0.983	28.645	-0.030	-0.030	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.035	-0.010	30.416	0.012	0.012	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.821	-0.927	30.565	0.006	0.006	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.027	0.008	30.170	0.009	0.009	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.012	-0.016	26.129	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	PHE	0	-0.018	-0.009	25.131	0.008	0.008	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.912	0.976	28.762	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	TYR	0	0.018	0.020	24.987	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	190	TYR	0	-0.046	-0.036	30.925	0.007	0.007	0.000	0.000	0.000	0.000
191	A	191	PRO	0	-0.013	-0.003	27.090	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	CYS	0	-0.048	-0.001	26.808	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.011	-0.008	22.912	0.007	0.007	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.029	-0.001	20.469	-0.015	-0.015	0.000	0.000	0.000	0.000
195	A	195	HIS	0	-0.045	-0.040	17.358	0.013	0.013	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.111	-0.087	16.511	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.830	-0.891	13.577	-0.081	-0.081	0.000	0.000	0.000	0.000
198	A	198	PHE	0	-0.040	-0.021	16.658	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.053	0.029	16.935	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	200	SER	0	0.002	-0.008	19.901	0.025	0.025	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.885	-0.941	16.252	-0.096	-0.096	0.000	0.000	0.000	0.000
202	A	202	HIS	1	0.737	0.878	14.031	0.015	0.015	0.000	0.000	0.000	0.000
203	A	203	ILE	0	0.001	-0.001	19.101	0.028	0.028	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.013	0.003	21.457	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	205	PHE	0	-0.008	-0.014	24.592	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.754	-0.878	27.907	0.029	0.029	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.013	-0.035	30.360	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.953	-0.953	32.851	0.006	0.006	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.837	0.911	34.981	-0.042	-0.042	0.000	0.000	0.000	0.000
210	A	210	ASN	0	-0.066	-0.031	34.017	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	211	THR	0	-0.065	-0.036	33.254	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.039	0.015	27.484	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	CYS	0	-0.086	-0.038	28.061	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.011	0.005	25.674	0.011	0.011	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.022	0.027	21.685	-0.017	-0.017	0.000	0.000	0.000	0.000
216	A	216	ILE	0	0.007	-0.013	18.037	0.030	0.030	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.820	-0.909	14.637	0.211	0.211	0.000	0.000	0.000	0.000
218	A	218	PHE	0	0.022	0.008	16.423	-0.040	-0.040	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.039	-0.017	13.188	0.019	0.019	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.839	-0.905	11.846	0.256	0.256	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.062	-0.017	14.494	-0.045	-0.045	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.046	-0.033	18.048	0.041	0.041	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.042	-0.018	20.228	-0.025	-0.025	0.000	0.000	0.000	0.000
224	A	224	SER	0	0.014	-0.007	21.039	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.745	-0.867	23.677	0.009	0.009	0.000	0.000	0.000	0.000
226	A	226	PRO	0	0.069	0.016	24.434	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.810	-0.903	26.198	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.029	-0.029	20.957	-0.030	-0.030	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.722	-0.850	21.723	0.041	0.041	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.040	-0.028	23.305	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.001	-0.012	21.656	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.063	-0.049	19.176	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.012	0.015	20.636	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	234	MET	0	-0.107	-0.073	23.380	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.898	-0.941	20.861	-0.233	-0.233	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.850	-0.945	23.791	-0.111	-0.111	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-1.046	-0.995	25.305	-0.158	-0.158	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.902	-0.940	18.331	-0.328	-0.328	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.863	-0.928	19.133	-0.135	-0.135	0.000	0.000	0.000	0.000
240	A	240	TYR	0	-0.135	-0.102	22.914	0.013	0.013	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.078	0.063	26.081	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	MET	0	-0.048	-0.046	27.953	0.015	0.015	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.943	-0.969	30.496	-0.045	-0.045	0.000	0.000	0.000	0.000
244	A	244	PHE	0	-0.013	0.002	28.552	0.011	0.011	0.000	0.000	0.000	0.000
245	A	245	VAL	0	0.073	0.027	26.881	0.013	0.013	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.015	-0.005	30.126	0.011	0.011	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.879	0.941	33.539	0.044	0.044	0.000	0.000	0.000	0.000
248	A	248	ILE	0	-0.005	0.012	28.478	0.008	0.008	0.000	0.000	0.000	0.000
249	A	249	LEU	0	0.019	0.014	30.081	0.009	0.009	0.000	0.000	0.000	0.000
250	A	250	ASN	0	-0.017	-0.022	33.188	0.009	0.009	0.000	0.000	0.000	0.000
251	A	251	HIS	0	-0.092	-0.043	35.069	0.008	0.008	0.000	0.000	0.000	0.000
252	A	252	TYR	0	-0.061	-0.075	29.856	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.832	0.926	34.665	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	254	HIS	0	0.030	0.015	31.073	0.002	0.002	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.870	0.926	35.560	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.872	-0.900	34.853	-0.020	-0.020	0.000	0.000	0.000	0.000
257	A	257	ILE	0	0.088	0.033	33.364	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	258	PRO	0	-0.019	-0.021	33.058	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	259	THR	0	0.037	0.000	30.945	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	260	VAL	0	-0.013	0.006	28.062	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	261	LEU	0	0.028	0.004	28.291	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.975	-0.990	29.220	-0.068	-0.068	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.786	0.876	25.829	0.001	0.001	0.000	0.000	0.000	0.000
264	A	264	TYR	0	0.023	0.006	23.676	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	265	ARG	1	0.952	0.978	24.530	0.073	0.073	0.000	0.000	0.000	0.000
266	A	266	MET	0	-0.093	-0.020	23.327	-0.023	-0.023	0.000	0.000	0.000	0.000
267	A	267	LYS	1	1.025	0.995	17.741	0.112	0.112	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.889	-0.942	20.412	-0.215	-0.215	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.914	0.954	21.385	0.114	0.114	0.000	0.000	0.000	0.000
270	A	270	TYR	0	-0.066	-0.054	17.450	-0.015	-0.015	0.000	0.000	0.000	0.000
271	A	271	TRP	0	0.064	0.036	11.940	-0.016	-0.016	0.000	0.000	0.000	0.000
272	A	272	SER	0	0.011	-0.012	15.934	-0.053	-0.053	0.000	0.000	0.000	0.000
273	A	273	PHE	0	0.000	-0.028	16.252	-0.055	-0.055	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.829	-0.905	13.177	-0.307	-0.307	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.808	0.906	11.862	0.459	0.459	0.000	0.000	0.000	0.000
276	A	276	ILE	0	-0.054	-0.002	11.417	-0.158	-0.158	0.000	0.000	0.000	0.000
277	A	277	ILE	0	-0.022	-0.019	11.179	-0.103	-0.103	0.000	0.000	0.000	0.000
278	A	278	TYR	0	0.017	0.011	7.874	-0.062	-0.062	0.000	0.000	0.000	0.000
279	A	279	GLY	0	0.052	0.036	6.728	-0.502	-0.502	0.000	0.000	0.000	0.000
280	A	280	LYS	1	0.864	0.930	7.509	0.425	0.425	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.905	-0.962	7.138	-0.266	-0.266	0.000	0.000	0.000	0.000
282	A	282	TYR	0	-0.074	-0.049	2.083	0.377	-0.252	3.737	-0.789	-2.319	0.002
283	A	283	GLY	0	-0.029	0.001	2.883	-3.936	-2.681	0.367	-0.723	-0.900	-0.009
284	A	284	TYR	0	-0.060	-0.018	2.374	-2.379	-1.270	0.933	-0.553	-1.489	-0.006
285	A	285	MET	0	0.016	-0.028	6.778	0.536	0.536	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.846	-0.921	9.357	-1.410	-1.410	0.000	0.000	0.000	0.000
287	A	287	TRP	0	0.044	0.020	8.385	0.044	0.044	0.000	0.000	0.000	0.000
288	A	288	TYR	0	-0.085	-0.041	10.995	0.205	0.205	0.000	0.000	0.000	0.000
289	A	289	GLU	-1	-0.910	-0.982	12.670	-0.522	-0.522	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.868	-0.898	14.623	-0.597	-0.597	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.043	0.021	15.313	0.083	0.083	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.049	-0.024	16.674	0.091	0.091	0.000	0.000	0.000	0.000
293	A	293	ASN	0	-0.098	-0.054	18.565	0.089	0.089	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.752	-0.867	18.869	-0.416	-0.416	0.000	0.000	0.000	0.000
295	A	295	ILE	0	-0.032	-0.012	18.929	0.046	0.046	0.000	0.000	0.000	0.000
296	A	296	ARG	1	0.728	0.871	21.483	0.412	0.412	0.000	0.000	0.000	0.000
297	A	297	SER	0	-0.021	0.001	24.700	0.034	0.034	0.000	0.000	0.000	0.000

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