FMO DATABASE

FMODB ID: R8LR8

Calculation Name: 3GOZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GOZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZSW6

Base Structure: X-ray

Registration Date: 2023-09-23

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	320
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4386056.269182
FMO2-HF: Nuclear repulsion	4266624.663639
FMO2-HF: Total energy	-119431.605543
FMO2-MP2: Total energy	-119784.51751

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.
-23.563	-21.08	19.606	-8.944	-13.146	-0.018

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 : -0.004 / q_NPA : 0.029

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	TYR	0	0.021	0.005	2.628	-5.607	-2.249	1.532	-1.862	-3.029	-0.008
4	A	4	LYS	1	0.917	0.963	4.092	1.703	1.875	0.002	-0.039	-0.135	0.000
5	A	5	LEU	0	0.026	0.028	7.639	-0.079	-0.079	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.032	-0.014	9.736	0.098	0.098	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.001	-0.001	12.936	0.015	0.015	0.000	0.000	0.000	0.000
8	A	8	HIS	0	0.000	-0.009	16.025	0.042	0.042	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.007	-0.016	19.338	0.009	0.009	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.005	-0.004	22.514	0.013	0.013	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.011	0.013	17.581	0.003	0.003	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.051	0.014	19.321	0.013	0.013	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.002	-0.002	16.644	-0.034	-0.034	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.008	-0.007	15.795	-0.038	-0.038	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.863	-0.914	16.301	-0.221	-0.221	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.888	-0.935	13.259	-0.470	-0.470	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.020	-0.019	11.603	-0.125	-0.125	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.098	-0.050	11.227	-0.034	-0.034	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.068	-0.039	10.353	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.049	-0.015	6.062	-0.198	-0.198	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.005	0.002	4.136	-0.085	0.254	0.008	-0.056	-0.290	0.000
22	A	22	HIS	0	0.043	0.008	5.893	-0.327	-0.327	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.002	-0.005	4.112	0.515	0.793	0.000	-0.055	-0.224	0.000
24	A	24	VAL	0	-0.033	-0.011	2.184	-8.734	-5.083	4.736	-3.581	-4.806	-0.023
25	A	25	THR	0	-0.015	-0.010	1.954	-7.024	-12.871	13.323	-3.208	-4.268	0.012
26	A	26	SER	0	-0.049	-0.027	3.926	-1.148	-0.616	0.005	-0.143	-0.394	0.001
27	A	27	LEU	0	0.050	0.021	5.438	-1.501	-1.501	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.887	-0.948	7.778	-0.326	-0.326	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.019	0.006	9.901	-0.110	-0.110	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.057	-0.040	12.817	0.102	0.102	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.061	-0.034	15.002	-0.037	-0.037	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.030	0.023	13.428	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.028	-0.008	17.773	0.019	0.019	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.062	0.012	17.053	0.017	0.017	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.041	-0.021	20.815	0.013	0.013	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.098	-0.045	24.016	0.014	0.014	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.025	0.033	19.029	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.040	0.012	23.092	0.021	0.021	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.021	-0.024	23.169	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.013	0.008	23.722	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.869	-0.944	21.383	-0.169	-0.169	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.019	0.015	17.164	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.015	-0.004	19.050	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.042	-0.033	20.287	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.015	-0.009	15.952	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.004	-0.013	15.435	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.022	0.009	16.006	0.014	0.014	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.074	-0.024	15.902	0.039	0.039	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.013	-0.004	10.725	-0.080	-0.080	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.003	0.002	8.098	0.087	0.087	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.034	0.004	9.899	0.027	0.027	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.051	-0.041	5.658	0.051	0.051	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.045	-0.005	6.607	0.524	0.524	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.028	0.019	7.186	-0.035	-0.035	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.025	-0.011	8.175	-0.154	-0.154	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.062	0.035	9.329	-0.172	-0.172	0.000	0.000	0.000	0.000
57	A	57	ASN	0	0.014	0.012	11.725	0.145	0.145	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.075	0.033	13.405	-0.085	-0.085	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.062	-0.022	16.107	0.010	0.010	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.033	0.014	17.892	-0.043	-0.043	0.000	0.000	0.000	0.000
61	A	61	ASN	0	0.001	-0.016	16.923	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.001	-0.008	21.139	0.007	0.007	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.034	0.010	20.524	0.010	0.010	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.014	0.000	24.864	0.010	0.010	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.062	-0.037	27.922	0.008	0.008	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.873	0.978	24.041	0.121	0.121	0.000	0.000	0.000	0.000
67	A	67	ASN	0	0.035	0.013	28.250	0.012	0.012	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.037	-0.010	29.468	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.887	-0.935	29.895	-0.032	-0.032	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.885	-0.936	27.441	-0.085	-0.085	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.056	-0.020	23.861	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.011	-0.002	24.959	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.015	-0.014	25.811	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.007	0.003	20.377	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.027	-0.022	20.924	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.011	0.006	21.158	0.014	0.014	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.050	-0.014	21.095	0.009	0.009	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.042	-0.013	15.603	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.001	0.007	13.803	0.030	0.030	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.036	0.011	15.517	0.036	0.036	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.030	-0.012	10.527	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.042	-0.006	11.466	0.123	0.123	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.043	0.024	11.851	-0.034	-0.034	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.027	-0.013	11.789	-0.037	-0.037	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.045	0.019	13.222	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.007	0.008	14.470	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.055	0.014	16.479	-0.048	-0.048	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.060	-0.028	18.445	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.044	0.013	20.763	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.008	-0.016	20.476	-0.036	-0.036	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.043	0.024	24.457	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.028	0.002	24.411	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.025	-0.016	28.384	0.006	0.006	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.039	-0.020	31.481	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.845	0.965	29.135	0.053	0.053	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.021	-0.029	33.235	0.006	0.006	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.013	-0.054	34.835	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.865	-0.935	35.252	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.876	-0.927	32.932	-0.033	-0.033	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.030	0.000	29.298	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.018	0.010	30.407	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.913	0.966	31.147	0.025	0.025	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.022	-0.028	26.448	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.025	-0.031	25.695	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.016	0.013	26.254	0.009	0.009	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.061	-0.014	25.912	0.004	0.004	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.064	-0.020	20.682	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.066	0.039	19.428	0.011	0.011	0.000	0.000	0.000	0.000
109	A	109	PHE	0	-0.007	-0.013	21.179	0.017	0.017	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.040	-0.041	16.979	0.019	0.019	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.044	-0.005	16.362	0.045	0.045	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.013	0.003	16.652	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.034	-0.014	15.403	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.049	0.031	16.974	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.834	-0.908	17.422	0.034	0.034	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.031	0.012	19.448	-0.025	-0.025	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.027	0.003	21.502	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	118	TRP	0	-0.057	-0.028	21.942	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.027	-0.005	23.556	-0.025	-0.025	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.848	-0.917	27.107	-0.045	-0.045	0.000	0.000	0.000	0.000
121	A	121	PHE	0	-0.005	-0.008	26.423	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.031	0.002	31.312	0.003	0.003	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.041	-0.033	33.946	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.911	0.985	33.288	0.016	0.016	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.022	-0.022	36.301	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.019	-0.032	37.353	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.007	-0.005	37.881	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.842	-0.909	36.684	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.001	-0.006	30.502	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.918	0.961	33.598	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	131	GLN	0	0.036	0.056	35.114	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.002	-0.002	31.361	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	PHE	0	0.017	-0.022	28.587	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.079	-0.020	30.439	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.024	-0.021	31.232	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.023	0.008	24.773	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.028	0.034	23.577	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.006	-0.020	25.644	0.008	0.008	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.020	-0.027	21.625	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.034	-0.001	21.260	0.026	0.026	0.000	0.000	0.000	0.000
141	A	141	THR	0	0.018	0.026	20.672	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.023	-0.003	18.544	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.065	0.037	20.602	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	ASN	0	-0.011	-0.019	18.385	-0.019	-0.019	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.040	0.014	21.911	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.826	0.914	17.998	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.038	0.017	24.242	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.040	-0.024	25.979	-0.018	-0.018	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.839	-0.931	28.898	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.030	0.002	29.676	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.021	0.000	32.900	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.032	-0.007	35.028	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.826	0.931	35.754	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.035	0.013	38.392	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.091	0.019	40.192	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.925	-0.956	40.684	0.017	0.017	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.820	-0.913	38.938	0.011	0.011	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.028	-0.028	34.635	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.001	0.003	36.387	0.004	0.004	0.000	0.000	0.000	0.000
160	A	160	GLN	0	-0.009	-0.006	38.096	0.004	0.004	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.025	-0.014	32.957	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.022	0.004	32.307	0.004	0.004	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.043	-0.020	34.049	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.073	-0.030	34.047	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.031	-0.008	28.646	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.024	0.022	27.900	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.043	0.014	29.653	0.006	0.006	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.024	-0.001	25.771	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.050	-0.009	24.796	0.015	0.015	0.000	0.000	0.000	0.000
170	A	170	ASN	0	0.030	0.009	23.258	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.027	-0.011	20.699	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.051	0.026	23.418	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.012	-0.015	19.899	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.046	0.011	23.630	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.965	1.011	20.764	-0.045	-0.045	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.000	-0.003	25.094	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.033	-0.031	26.872	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	178	ASN	0	0.010	0.013	29.804	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.079	0.030	30.851	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.062	-0.020	33.809	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.025	-0.018	35.788	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.854	0.961	37.392	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	183	ASN	0	0.080	0.045	39.934	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	CYS	0	-0.028	-0.003	41.206	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.050	0.026	41.751	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.914	-0.968	41.505	0.014	0.014	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.020	-0.007	34.971	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.029	0.009	37.915	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.949	0.970	39.759	-0.018	-0.018	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.019	-0.007	32.502	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.023	-0.005	32.991	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.018	0.019	35.886	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.060	-0.028	37.862	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.034	-0.007	31.120	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.042	0.017	32.070	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.002	-0.014	32.761	0.006	0.006	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.045	-0.047	29.962	0.006	0.006	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.041	-0.007	27.252	0.011	0.011	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.027	0.006	26.913	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.028	-0.017	23.421	0.006	0.006	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.022	0.016	25.483	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.851	-0.919	21.555	0.103	0.103	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.033	0.004	24.726	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.041	-0.020	23.313	-0.014	-0.014	0.000	0.000	0.000	0.000
205	A	205	ALA	0	-0.009	-0.031	25.218	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	206	ASN	0	-0.027	-0.025	27.093	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.021	0.005	30.291	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.018	0.002	31.375	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.025	-0.010	33.535	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.054	-0.029	35.231	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.800	0.934	37.761	-0.019	-0.019	0.000	0.000	0.000	0.000
212	A	212	SER	0	0.025	0.011	39.739	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	TYR	0	0.053	-0.014	37.556	0.003	0.003	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.013	0.013	41.378	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.862	-0.946	41.344	0.018	0.018	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.015	-0.008	35.848	0.002	0.002	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.009	0.024	38.486	0.003	0.003	0.000	0.000	0.000	0.000
218	A	218	TYR	0	-0.002	-0.002	40.458	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	ILE	0	0.000	-0.018	36.035	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	PHE	0	-0.006	-0.028	33.554	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	SER	0	-0.030	-0.021	36.738	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	SER	0	-0.048	-0.016	38.964	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.069	-0.023	32.392	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	PRO	0	-0.003	0.012	34.380	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	ASN	0	-0.006	-0.029	34.876	0.006	0.006	0.000	0.000	0.000	0.000
226	A	226	HIS	0	-0.027	0.009	32.253	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.036	0.004	29.055	0.009	0.009	0.000	0.000	0.000	0.000
228	A	228	VAL	0	0.038	0.034	27.623	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.018	0.002	23.257	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.069	0.033	26.488	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.003	0.000	21.104	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.045	0.009	24.970	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	233	CYS	0	-0.037	0.001	23.505	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	234	LEU	0	0.012	-0.004	22.451	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	235	ASN	0	0.048	0.022	26.655	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	236	CYS	0	-0.047	-0.009	30.037	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.071	0.030	32.033	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	HIS	0	0.075	0.038	34.103	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.005	0.007	37.139	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	PRO	0	0.045	0.040	35.875	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	SER	0	0.007	-0.003	38.652	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.065	0.012	41.681	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.836	-0.909	43.201	0.026	0.026	0.000	0.000	0.000	0.000
244	A	244	ASN	0	-0.005	-0.001	41.160	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.003	-0.012	36.686	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.821	0.915	40.334	-0.025	-0.025	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.009	-0.010	42.933	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.028	0.001	36.669	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.948	0.990	39.352	-0.038	-0.038	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.910	-0.973	39.800	0.046	0.046	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.105	-0.058	38.108	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	LEU	0	0.009	0.006	32.475	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.957	0.968	34.609	-0.044	-0.044	0.000	0.000	0.000	0.000
254	A	254	HIS	0	0.048	0.034	34.785	0.003	0.003	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.037	0.005	29.649	0.005	0.005	0.000	0.000	0.000	0.000
256	A	256	GLN	0	0.023	0.005	28.684	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.041	-0.031	22.984	0.009	0.009	0.000	0.000	0.000	0.000
258	A	258	VAL	0	0.032	0.023	26.194	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	259	TYR	0	-0.047	-0.007	19.097	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	LEU	0	0.033	-0.005	24.304	-0.013	-0.013	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.789	-0.896	24.544	0.052	0.052	0.000	0.000	0.000	0.000
262	A	262	TYR	0	0.027	-0.009	24.115	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.856	-0.953	25.876	0.015	0.015	0.000	0.000	0.000	0.000
264	A	264	ILE	0	-0.031	-0.001	27.914	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	265	VAL	0	0.035	-0.006	28.291	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.832	0.929	26.783	-0.028	-0.028	0.000	0.000	0.000	0.000
267	A	267	ASN	0	-0.038	-0.017	30.677	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	MET	0	-0.081	-0.004	33.944	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	SER	0	0.018	0.006	35.882	0.002	0.002	0.000	0.000	0.000	0.000
270	A	270	LYS	1	1.031	0.992	37.655	-0.035	-0.035	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.876	-0.937	38.810	0.035	0.035	0.000	0.000	0.000	0.000
272	A	272	GLN	0	0.020	0.005	37.615	0.002	0.002	0.000	0.000	0.000	0.000
273	A	273	CYS	0	-0.027	0.001	34.495	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.922	0.962	35.966	-0.047	-0.047	0.000	0.000	0.000	0.000
275	A	275	ALA	0	-0.016	-0.009	38.367	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	LEU	0	-0.009	-0.013	31.895	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	GLY	0	0.049	0.019	34.303	0.002	0.002	0.000	0.000	0.000	0.000
278	A	278	ALA	0	-0.047	-0.017	35.312	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.012	0.011	35.450	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	280	PHE	0	-0.036	-0.020	31.636	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	PRO	0	0.013	0.002	34.484	0.004	0.004	0.000	0.000	0.000	0.000
282	A	282	ASN	0	-0.070	-0.046	35.244	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	ILE	0	-0.057	0.011	28.951	0.006	0.006	0.000	0.000	0.000	0.000
284	A	284	GLN	0	-0.017	-0.010	27.878	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.872	0.923	20.491	-0.197	-0.197	0.000	0.000	0.000	0.000
286	A	286	ILE	0	0.037	0.026	26.121	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	287	ILE	0	-0.041	-0.017	19.770	0.008	0.008	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.015	-0.003	22.752	-0.012	-0.012	0.000	0.000	0.000	0.000
289	A	289	VAL	0	0.011	0.016	18.912	0.016	0.016	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.832	-0.914	18.126	0.047	0.047	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.937	0.957	21.088	0.003	0.003	0.000	0.000	0.000	0.000
292	A	292	ASN	0	-0.051	-0.026	17.300	-0.017	-0.017	0.000	0.000	0.000	0.000
293	A	293	GLY	0	-0.002	0.004	17.043	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	294	LYS	1	0.944	0.969	12.620	-0.157	-0.157	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.903	-0.960	15.797	0.259	0.259	0.000	0.000	0.000	0.000
296	A	296	ILE	0	-0.043	-0.025	16.573	0.007	0.007	0.000	0.000	0.000	0.000
297	A	297	HIS	0	0.006	0.003	17.331	0.015	0.015	0.000	0.000	0.000	0.000
298	A	298	PRO	0	0.035	0.004	19.279	-0.017	-0.017	0.000	0.000	0.000	0.000
299	A	299	SER	0	-0.015	-0.021	21.289	-0.007	-0.007	0.000	0.000	0.000	0.000
300	A	300	HIS	0	-0.040	-0.025	16.598	0.004	0.004	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.060	0.030	22.225	-0.010	-0.010	0.000	0.000	0.000	0.000
302	A	302	ILE	0	0.047	0.036	24.760	0.003	0.003	0.000	0.000	0.000	0.000
303	A	303	PRO	0	0.027	0.006	27.573	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	ILE	0	0.032	0.035	23.448	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	305	SER	0	-0.008	-0.006	26.669	0.004	0.004	0.000	0.000	0.000	0.000
306	A	306	ASN	0	-0.026	-0.020	27.801	0.002	0.002	0.000	0.000	0.000	0.000
307	A	307	LEU	0	0.016	0.004	28.108	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	308	ILE	0	0.027	0.019	24.703	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.935	0.984	29.314	-0.064	-0.064	0.000	0.000	0.000	0.000
310	A	310	GLU	-1	-0.878	-0.953	32.192	0.050	0.050	0.000	0.000	0.000	0.000
311	A	311	LEU	0	-0.053	-0.031	29.694	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	312	SER	0	-0.068	-0.048	30.710	0.004	0.004	0.000	0.000	0.000	0.000
313	A	313	GLY	0	-0.026	0.005	32.969	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.932	0.974	29.870	-0.100	-0.100	0.000	0.000	0.000	0.000
315	A	315	ALA	0	0.002	-0.001	35.884	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	316	ASP	-1	-0.872	-0.913	36.897	0.059	0.059	0.000	0.000	0.000	0.000
317	A	317	VAL	0	0.014	-0.013	38.724	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	318	PRO	0	-0.019	-0.009	40.269	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	319	SER	0	-0.047	-0.043	39.899	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.062	-0.006	42.252	-0.002	-0.002	0.000	0.000	0.000	0.000

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