FMO DATABASE

FMODB ID: 94QZ2

Calculation Name: 3ESH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3ESH

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-06-26

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	277
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4206420.926972
FMO2-HF: Nuclear repulsion	4094830.349538
FMO2-HF: Total energy	-111590.577434
FMO2-MP2: Total energy	-111917.643647

3D Structure Molmil

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.
-19.816	-11.398	15.475	-7.44	-16.45	-0.05

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 : 0.022 / q_NPA : 0.014

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	ILE	0	-0.002	0.001	2.312	-1.525	0.430	2.309	-1.430	-2.833	-0.002
4	A	4	GLY	0	0.030	0.006	5.383	-0.195	-0.134	-0.001	-0.003	-0.057	0.000
5	A	5	ASP	-1	-0.923	-0.962	8.726	0.523	0.523	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.064	-0.033	7.087	0.007	0.007	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.032	0.004	3.880	-0.048	0.118	-0.001	-0.043	-0.122	0.000
8	A	8	ILE	0	-0.030	-0.023	2.498	-0.500	0.899	0.539	-0.506	-1.431	0.000
9	A	9	HIS	0	0.033	0.014	2.101	-12.758	-10.985	5.372	-3.339	-3.806	-0.036
10	A	10	TYR	0	-0.021	-0.008	4.418	0.668	0.790	-0.001	-0.021	-0.099	0.000
11	A	11	LEU	0	0.006	0.003	7.542	0.258	0.258	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.025	-0.016	11.021	-0.041	-0.041	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.018	0.002	14.062	0.092	0.092	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.040	0.021	16.509	0.057	0.057	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.009	-0.026	17.368	-0.052	-0.052	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.016	0.001	19.684	0.049	0.049	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.770	0.863	21.964	0.252	0.252	0.000	0.000	0.000	0.000
18	A	18	MET	0	0.009	0.013	23.633	0.037	0.037	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.818	-0.908	25.604	-0.213	-0.213	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.062	0.001	25.550	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.037	-0.022	26.610	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.002	0.005	28.156	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	MET	0	0.031	0.021	20.824	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.029	-0.014	21.020	-0.026	-0.026	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.036	0.030	25.705	0.010	0.010	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.019	-0.013	28.806	0.015	0.015	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.023	0.011	25.379	0.019	0.019	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.023	0.007	28.755	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.971	0.975	29.401	0.163	0.163	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.042	-0.010	29.085	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.016	-0.009	27.368	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	TRP	0	0.100	0.051	24.489	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.083	-0.057	24.286	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.877	0.940	25.346	0.125	0.125	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.035	-0.009	20.611	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	36	TYR	0	0.048	0.015	16.612	-0.042	-0.042	0.000	0.000	0.000	0.000
37	A	37	ASN	0	0.004	0.017	21.251	0.017	0.017	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.015	0.002	23.324	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.012	-0.007	26.128	0.021	0.021	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.914	-0.970	28.640	-0.115	-0.115	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.865	0.939	31.013	0.163	0.163	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.039	-0.024	29.851	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	GLN	0	0.044	0.033	26.791	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.008	0.008	21.413	0.021	0.021	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.037	-0.040	18.899	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.001	0.005	18.094	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.023	0.015	14.473	0.027	0.027	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.018	-0.009	16.104	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	49	HIS	0	-0.014	-0.004	11.112	-0.098	-0.098	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.043	-0.003	11.481	-0.181	-0.181	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.020	0.000	6.705	-0.157	-0.157	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.015	0.008	7.485	0.281	0.281	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.007	-0.018	6.775	-0.757	-0.757	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.010	-0.014	7.633	0.343	0.343	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.004	-0.005	9.014	0.034	0.034	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.020	-0.007	11.720	0.065	0.065	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.073	-0.037	14.044	0.016	0.016	0.000	0.000	0.000	0.000
58	A	58	TYR	0	0.022	0.020	15.107	0.019	0.019	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.029	0.025	12.188	-0.111	-0.111	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.007	-0.017	11.846	0.098	0.098	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.009	0.006	11.474	-0.216	-0.216	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.037	-0.015	10.751	0.093	0.093	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.761	-0.877	13.542	-0.716	-0.716	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.007	-0.018	15.616	-0.036	-0.036	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.027	0.031	17.222	0.043	0.043	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.054	-0.027	18.150	0.045	0.045	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.016	0.005	20.722	0.041	0.041	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.053	-0.047	22.126	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.006	0.000	24.933	0.012	0.012	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.792	0.903	25.985	0.316	0.316	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.013	0.016	25.581	0.015	0.015	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.001	-0.009	29.020	0.011	0.011	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.805	-0.921	31.316	-0.169	-0.169	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.877	0.935	33.114	0.154	0.154	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.032	0.027	29.891	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.093	0.062	26.863	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.941	0.973	28.745	0.146	0.146	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.115	-0.070	30.758	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.022	0.011	26.273	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.011	0.019	25.789	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.012	0.028	23.339	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.871	-0.908	22.703	-0.233	-0.233	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.852	-0.906	18.427	-0.347	-0.347	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.863	-0.936	21.900	-0.286	-0.286	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.045	-0.014	18.735	-0.032	-0.032	0.000	0.000	0.000	0.000
86	A	86	HIS	0	0.006	0.006	17.004	0.097	0.097	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.023	0.010	14.448	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.000	-0.005	15.331	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.002	-0.010	16.464	0.015	0.015	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.783	-0.889	11.869	-0.604	-0.604	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.005	-0.013	11.657	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.040	0.034	12.830	0.054	0.054	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.088	-0.029	11.256	0.027	0.027	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.030	-0.022	5.212	0.149	0.149	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.141	-0.078	10.848	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.002	0.019	11.203	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.004	-0.006	14.898	0.008	0.008	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.019	0.018	17.651	-0.029	-0.029	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.716	0.826	18.568	0.222	0.222	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.799	-0.901	16.405	-0.195	-0.195	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.058	-0.019	13.785	-0.032	-0.032	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.784	-0.889	16.429	-0.336	-0.336	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.040	-0.023	16.679	0.040	0.040	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.016	0.018	16.163	-0.093	-0.093	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.054	-0.042	14.430	0.074	0.074	0.000	0.000	0.000	0.000
106	A	106	MET	0	0.045	0.035	16.669	-0.066	-0.066	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.040	0.001	15.711	0.058	0.058	0.000	0.000	0.000	0.000
108	A	108	HIS	1	0.787	0.867	18.695	0.647	0.647	0.000	0.000	0.000	0.000
109	A	109	MET	0	0.009	0.008	21.485	-0.038	-0.038	0.000	0.000	0.000	0.000
110	A	110	HIS	0	-0.007	0.009	23.312	0.007	0.007	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.048	0.005	23.288	-0.028	-0.028	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.859	-0.928	20.826	-0.498	-0.498	0.000	0.000	0.000	0.000
113	A	113	HIS	1	0.787	0.896	17.250	0.621	0.621	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.064	0.028	19.587	-0.029	-0.029	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.026	0.000	22.312	0.027	0.027	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.014	-0.002	20.892	0.040	0.040	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.008	-0.002	20.665	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.053	0.002	22.842	0.013	0.013	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.806	-0.894	25.795	-0.241	-0.241	0.000	0.000	0.000	0.000
120	A	120	GLN	0	-0.002	-0.028	27.336	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.060	-0.031	30.953	0.007	0.007	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.013	-0.018	30.147	0.004	0.004	0.000	0.000	0.000	0.000
123	A	123	HIS	0	0.034	0.030	27.411	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.009	-0.018	25.529	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.030	0.014	20.368	0.015	0.015	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.010	-0.014	16.464	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.756	-0.862	21.291	-0.205	-0.205	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.063	-0.036	22.030	0.028	0.028	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.008	0.018	19.611	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.018	-0.008	21.211	0.025	0.025	0.000	0.000	0.000	0.000
131	A	131	HIS	0	-0.049	-0.023	20.919	-0.070	-0.070	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.007	-0.002	20.165	0.035	0.035	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.010	-0.004	21.206	-0.045	-0.045	0.000	0.000	0.000	0.000
134	A	134	GLN	0	-0.006	0.020	23.319	0.037	0.037	0.000	0.000	0.000	0.000
135	A	135	GLN	0	-0.008	-0.037	24.985	0.013	0.013	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.846	-0.939	28.664	-0.256	-0.256	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.765	-0.816	24.392	-0.400	-0.400	0.000	0.000	0.000	0.000
138	A	138	TRP	0	0.028	0.005	27.180	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	HIS	0	0.003	-0.008	28.881	0.012	0.012	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.840	-0.893	30.644	-0.248	-0.248	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.048	-0.020	28.200	0.007	0.007	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.048	-0.035	30.314	0.012	0.012	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.045	-0.017	33.392	0.017	0.017	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.022	0.042	32.879	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.036	0.021	34.101	0.020	0.020	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.066	-0.071	36.318	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.833	0.922	30.504	0.259	0.259	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.007	-0.029	31.086	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	LYS	1	1.000	1.010	31.590	0.165	0.165	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.083	-0.051	32.113	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.011	0.007	27.113	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.006	-0.013	26.375	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	153	TRP	0	-0.049	-0.050	27.984	0.019	0.019	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.784	-0.886	30.636	-0.211	-0.211	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.758	0.860	30.515	0.225	0.225	0.000	0.000	0.000	0.000
156	A	156	ASN	0	0.010	0.001	26.815	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.870	0.948	27.859	0.199	0.199	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.059	0.009	29.496	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.858	-0.890	29.365	-0.205	-0.205	0.000	0.000	0.000	0.000
160	A	160	TYR	0	0.046	0.015	24.757	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.134	-0.089	26.703	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.062	-0.031	29.114	0.017	0.017	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.833	0.915	25.389	0.253	0.253	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.004	0.015	25.704	-0.028	-0.028	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.016	-0.008	24.572	0.024	0.024	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.022	-0.011	25.229	-0.027	-0.027	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.010	-0.006	21.246	0.014	0.014	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.881	-0.930	26.106	-0.242	-0.242	0.000	0.000	0.000	0.000
169	A	169	LYS	1	1.008	1.005	24.440	0.284	0.284	0.000	0.000	0.000	0.000
170	A	170	HIS	0	0.001	-0.016	21.435	-0.038	-0.038	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.029	0.003	20.631	0.040	0.040	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.791	-0.869	17.490	-0.492	-0.492	0.000	0.000	0.000	0.000
173	A	173	PRO	0	-0.053	-0.015	17.376	0.041	0.041	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.030	0.030	14.934	0.052	0.052	0.000	0.000	0.000	0.000
175	A	175	PRO	0	-0.009	-0.024	16.496	-0.049	-0.049	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.028	0.023	13.401	-0.027	-0.027	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.035	-0.003	10.992	-0.154	-0.154	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.831	0.888	13.867	0.584	0.584	0.000	0.000	0.000	0.000
179	A	179	MET	0	0.006	0.022	15.410	-0.066	-0.066	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.049	-0.044	17.636	0.091	0.091	0.000	0.000	0.000	0.000
181	A	181	HIS	0	-0.055	-0.035	19.688	-0.028	-0.028	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.016	-0.009	20.097	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.016	0.023	22.242	0.036	0.036	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.020	-0.012	23.501	-0.029	-0.029	0.000	0.000	0.000	0.000
185	A	185	HIS	1	0.841	0.911	22.579	0.464	0.464	0.000	0.000	0.000	0.000
186	A	186	SER	0	0.024	-0.029	24.486	0.024	0.024	0.000	0.000	0.000	0.000
187	A	187	PHE	0	0.010	0.016	25.946	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.057	0.028	26.033	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	HIS	0	-0.038	-0.019	18.078	-0.043	-0.043	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.009	0.014	18.044	0.036	0.036	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.068	-0.016	14.979	-0.053	-0.053	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.027	-0.004	12.343	0.066	0.066	0.000	0.000	0.000	0.000
193	A	193	THR	0	0.001	0.004	10.884	-0.125	-0.125	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.002	-0.009	7.044	0.084	0.084	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.847	-0.902	8.762	-0.723	-0.723	0.000	0.000	0.000	0.000
196	A	196	SER	0	0.025	0.018	9.347	0.140	0.140	0.000	0.000	0.000	0.000
197	A	197	GLN	0	-0.038	-0.025	9.579	-0.040	-0.040	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.023	-0.011	10.850	-0.059	-0.059	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.887	-0.919	5.552	0.200	0.200	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.875	0.918	6.812	0.464	0.464	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.000	0.005	4.596	-0.488	-0.412	-0.001	-0.006	-0.069	0.000
202	A	202	VAL	0	-0.013	-0.003	6.643	0.372	0.372	0.000	0.000	0.000	0.000
203	A	203	HIS	0	-0.015	0.000	8.981	-0.080	-0.080	0.000	0.000	0.000	0.000
204	A	204	MET	0	0.000	-0.008	10.945	0.155	0.155	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.101	0.046	13.991	0.117	0.117	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.841	-0.939	15.933	-0.628	-0.628	0.000	0.000	0.000	0.000
207	A	207	ILE	0	-0.057	-0.012	17.436	0.071	0.071	0.000	0.000	0.000	0.000
208	A	208	PHE	0	-0.069	-0.063	13.266	0.036	0.036	0.000	0.000	0.000	0.000
209	A	209	PRO	0	-0.016	0.007	14.673	-0.095	-0.095	0.000	0.000	0.000	0.000
210	A	210	THR	0	0.004	-0.006	14.294	-0.068	-0.068	0.000	0.000	0.000	0.000
211	A	211	THR	0	0.012	-0.018	11.709	0.070	0.070	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.011	0.003	14.350	0.062	0.062	0.000	0.000	0.000	0.000
213	A	213	HIS	0	-0.059	-0.030	17.226	0.008	0.008	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.915	0.988	15.251	0.349	0.349	0.000	0.000	0.000	0.000
215	A	215	ASN	0	-0.009	0.006	17.344	0.013	0.013	0.000	0.000	0.000	0.000
216	A	216	PRO	0	0.113	0.037	20.785	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	217	LEU	0	0.003	-0.015	22.138	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.063	-0.030	22.022	0.016	0.016	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.024	-0.008	22.134	-0.041	-0.041	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.016	-0.021	22.442	0.026	0.026	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.013	-0.027	25.097	0.010	0.010	0.000	0.000	0.000	0.000
222	A	222	TYR	0	-0.028	-0.033	25.275	0.019	0.019	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.798	-0.829	24.176	-0.403	-0.403	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.836	-0.900	27.029	-0.266	-0.266	0.000	0.000	0.000	0.000
225	A	225	TYR	0	-0.038	-0.018	28.520	0.028	0.028	0.000	0.000	0.000	0.000
226	A	226	PRO	0	0.072	0.032	27.218	-0.013	-0.013	0.000	0.000	0.000	0.000
227	A	227	MET	0	-0.022	-0.021	27.322	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	228	GLN	0	-0.037	-0.021	25.221	0.025	0.025	0.000	0.000	0.000	0.000
229	A	229	SER	0	0.009	-0.041	23.348	-0.013	-0.013	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.026	0.001	22.870	-0.023	-0.023	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.955	0.999	23.918	0.250	0.250	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.794	-0.890	20.919	-0.383	-0.383	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.814	0.921	18.935	0.417	0.417	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.995	-1.001	19.681	-0.255	-0.255	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.825	0.892	21.079	0.398	0.398	0.000	0.000	0.000	0.000
236	A	236	MET	0	-0.065	-0.017	16.572	-0.022	-0.022	0.000	0.000	0.000	0.000
237	A	237	ILE	0	0.029	0.016	14.572	-0.036	-0.036	0.000	0.000	0.000	0.000
238	A	238	PRO	0	0.030	0.014	15.270	-0.020	-0.020	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.010	0.011	15.478	0.046	0.046	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.029	-0.009	11.831	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	241	ILE	0	-0.016	0.003	11.852	-0.071	-0.071	0.000	0.000	0.000	0.000
242	A	242	GLN	0	0.021	0.030	13.215	0.015	0.015	0.000	0.000	0.000	0.000
243	A	243	GLN	0	-0.093	-0.057	12.865	0.039	0.039	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.056	-0.025	9.504	-0.015	-0.015	0.000	0.000	0.000	0.000
245	A	245	TYR	0	-0.019	-0.027	7.914	-0.092	-0.092	0.000	0.000	0.000	0.000
246	A	246	TRP	0	-0.059	-0.025	2.699	-3.380	-1.379	2.555	-0.895	-3.660	-0.009
247	A	247	PHE	0	-0.012	-0.026	5.418	0.055	0.055	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.039	0.016	3.864	-0.463	-0.259	0.001	-0.022	-0.182	0.000
249	A	249	PHE	0	-0.042	-0.011	7.564	0.457	0.457	0.000	0.000	0.000	0.000
250	A	250	TYR	0	0.001	-0.018	9.734	-0.183	-0.183	0.000	0.000	0.000	0.000
251	A	251	HIS	0	0.007	-0.013	12.476	0.076	0.076	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.786	-0.869	11.737	-0.603	-0.603	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.862	-0.933	12.583	-0.470	-0.470	0.000	0.000	0.000	0.000
254	A	254	ASN	0	-0.041	0.005	13.320	0.069	0.069	0.000	0.000	0.000	0.000
255	A	255	TYR	0	0.011	-0.001	9.024	0.046	0.046	0.000	0.000	0.000	0.000
256	A	256	PHE	0	0.003	0.010	2.280	-1.025	-0.182	0.856	-0.411	-1.288	0.001
257	A	257	ALA	0	-0.005	-0.022	3.865	-0.676	-0.463	0.003	-0.045	-0.172	0.000
258	A	258	VAL	0	-0.017	0.005	5.848	0.603	0.603	0.000	0.000	0.000	0.000
259	A	259	LYS	1	0.852	0.922	5.033	0.941	0.941	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.017	-0.023	7.636	0.191	0.191	0.000	0.000	0.000	0.000
261	A	261	SER	0	-0.018	-0.023	11.423	-0.035	-0.035	0.000	0.000	0.000	0.000
262	A	262	ASP	-1	-0.888	-0.959	13.519	-0.087	-0.087	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.906	-0.904	15.776	-0.034	-0.034	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.020	0.008	16.606	-0.025	-0.025	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-1.005	-1.016	17.548	-0.178	-0.178	0.000	0.000	0.000	0.000
266	A	266	ASN	0	-0.003	-0.004	16.295	-0.044	-0.044	0.000	0.000	0.000	0.000
267	A	267	ILE	0	-0.021	-0.003	9.343	-0.032	-0.032	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.910	-0.953	11.971	0.086	0.086	0.000	0.000	0.000	0.000
269	A	269	ALA	0	-0.019	-0.013	6.890	0.098	0.098	0.000	0.000	0.000	0.000
270	A	270	TYR	0	0.053	0.021	7.738	-0.357	-0.357	0.000	0.000	0.000	0.000
271	A	271	ILE	0	-0.055	-0.024	2.412	-0.247	-0.642	3.844	-0.719	-2.731	-0.004
272	A	272	LEU	0	0.017	-0.005	6.233	-0.499	-0.499	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.817	0.912	7.459	1.126	1.126	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.866	-0.944	9.200	0.101	0.101	0.000	0.000	0.000	0.000
275	A	275	THR	0	-0.039	-0.010	10.972	-0.089	-0.089	0.000	0.000	0.000	0.000
276	A	276	LEU	0	-0.028	-0.014	12.723	0.095	0.095	0.000	0.000	0.000	0.000
277	A	277	VAL	0	0.005	0.010	15.580	-0.028	-0.028	0.000	0.000	0.000	0.000

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