FMO DATABASE

FMODB ID: R87Q8

Calculation Name: 1A2O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1A2O

Chain ID: A

ChEMBL ID:

UniProt ID: P04042

Base Structure: X-ray

Registration Date: 2023-09-24

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	347
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5275526.477321
FMO2-HF: Nuclear repulsion	5141572.354399
FMO2-HF: Total energy	-133954.122921
FMO2-MP2: Total energy	-134333.399009

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.
-9.02	-4.278	4.851	-3.731	-5.861	-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 : -0.017 / q_NPA : -0.025

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	LYS	1	0.781	0.871	3.744	-0.649	1.725	-0.008	-1.007	-1.358	0.001
4	A	4	ILE	0	-0.072	-0.022	4.930	-0.062	0.134	-0.001	-0.017	-0.178	0.000
5	A	5	ARG	1	0.879	0.930	8.305	-0.015	-0.015	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.011	-0.011	10.591	0.067	0.067	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.003	-0.002	13.852	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.010	-0.015	17.284	0.012	0.012	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.061	-0.049	19.567	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.778	-0.906	23.303	0.034	0.034	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.833	-0.927	25.271	0.006	0.006	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.035	-0.003	27.099	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.002	-0.003	25.296	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.022	0.004	23.907	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	MET	0	0.003	0.014	23.295	0.008	0.008	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.875	0.928	21.367	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.069	-0.025	18.939	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.066	0.028	18.443	0.012	0.012	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.019	-0.006	17.061	0.023	0.023	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.038	-0.023	14.800	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.880	-0.928	13.582	0.118	0.118	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.041	-0.026	13.144	0.056	0.056	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.004	0.012	10.997	0.054	0.054	0.000	0.000	0.000	0.000
24	A	24	ASN	0	0.056	0.012	9.200	-0.052	-0.052	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.104	-0.037	8.607	0.217	0.217	0.000	0.000	0.000	0.000
26	A	26	HIS	0	-0.004	-0.009	7.406	0.267	0.267	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.044	0.005	2.210	-1.963	-1.408	2.511	-0.972	-2.094	0.004
28	A	28	ASP	-1	-0.802	-0.913	2.369	-6.578	-5.136	2.350	-1.711	-2.081	-0.023
29	A	29	MET	0	-0.117	-0.026	4.590	0.250	0.425	-0.001	-0.024	-0.150	0.000
30	A	30	GLU	-1	-0.825	-0.909	6.625	-0.744	-0.744	0.000	0.000	0.000	0.000
31	A	31	MET	0	-0.064	-0.011	8.724	0.030	0.030	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.038	-0.016	11.998	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.013	-0.015	13.544	0.006	0.006	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.030	-0.011	17.124	0.012	0.012	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.013	-0.014	19.948	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.027	-0.004	23.571	0.005	0.005	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.702	-0.855	26.801	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.019	-0.014	27.379	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.107	-0.053	28.556	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.039	0.016	24.810	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.013	0.008	23.446	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.960	0.983	23.261	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.887	-0.937	24.628	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.012	-0.015	20.388	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.014	0.012	19.541	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.812	0.899	19.717	0.012	0.012	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.898	0.968	19.367	0.078	0.078	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.036	0.001	15.429	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.008	0.026	15.031	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.004	0.009	13.800	0.008	0.008	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.833	-0.911	10.637	0.128	0.128	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.042	-0.030	13.636	0.016	0.016	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.012	0.020	15.783	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.036	0.032	17.542	0.008	0.008	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.010	-0.026	20.251	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.783	-0.869	24.016	0.043	0.043	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.012	-0.012	26.075	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.990	-0.978	29.581	0.032	0.032	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.025	-0.005	28.270	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.004	-0.005	32.543	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.937	0.971	35.325	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	62	MET	0	0.003	-0.001	32.671	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.753	-0.864	32.520	0.022	0.022	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.002	-0.029	29.373	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.010	-0.008	29.798	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.855	-0.924	32.421	0.020	0.020	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.017	-0.013	24.421	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.040	0.036	25.813	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.802	-0.893	28.560	0.028	0.028	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.802	0.877	31.157	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.082	-0.024	23.206	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	MET	0	0.001	-0.003	24.575	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.842	0.924	27.573	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.080	-0.046	29.656	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.907	0.951	24.673	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.067	0.053	24.482	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	77	MET	0	-0.024	-0.013	18.904	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.022	0.006	16.708	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.022	0.018	19.014	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.015	-0.015	17.762	0.006	0.006	0.000	0.000	0.000	0.000
81	A	81	MET	0	0.008	0.013	20.945	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.017	0.020	21.734	0.006	0.006	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.004	-0.005	24.401	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.005	0.006	27.580	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.051	0.000	29.499	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.008	-0.002	31.877	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.059	0.025	35.058	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.865	0.922	36.915	-0.028	-0.028	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.060	0.032	32.913	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	SER	0	0.009	0.013	32.269	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.848	-0.899	33.485	0.030	0.030	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.024	0.002	31.864	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.030	0.000	28.348	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.064	-0.038	30.249	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.907	0.976	32.696	-0.033	-0.033	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.054	0.009	28.509	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.031	-0.006	26.553	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.861	-0.905	29.523	0.039	0.039	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.102	-0.053	30.310	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.003	0.008	27.796	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.031	-0.004	24.628	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.032	-0.015	20.403	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.827	-0.930	21.383	0.086	0.086	0.000	0.000	0.000	0.000
104	A	104	PHE	0	-0.069	-0.039	23.260	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.030	0.022	19.334	0.006	0.006	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.050	-0.022	22.777	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.908	0.932	24.215	-0.042	-0.042	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.041	-0.021	26.274	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	GLN	0	0.018	0.033	29.787	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.008	-0.005	26.295	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.054	0.049	24.797	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.051	-0.042	25.681	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.899	0.932	29.271	-0.048	-0.048	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.852	-0.930	24.734	0.078	0.078	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.009	0.007	24.646	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	MET	0	0.059	0.013	19.125	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.011	0.019	17.022	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.013	-0.004	17.851	0.011	0.011	0.000	0.000	0.000	0.000
119	A	119	TYR	0	0.050	0.034	19.591	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.031	0.005	14.302	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.856	-0.944	13.089	0.224	0.224	0.000	0.000	0.000	0.000
122	A	122	MET	0	-0.026	0.011	15.605	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.018	-0.009	14.845	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.020	0.024	11.420	-0.019	-0.019	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.877	-0.941	12.740	0.093	0.093	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.840	0.913	14.640	-0.102	-0.102	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.006	0.015	12.009	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.811	0.913	8.501	-0.133	-0.133	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.047	-0.048	12.955	0.026	0.026	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.017	-0.018	16.463	0.005	0.005	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.001	-0.004	12.235	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.828	0.923	8.560	-0.154	-0.154	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.009	0.024	15.459	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.870	0.947	19.071	-0.088	-0.088	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.054	0.007	19.789	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.019	-0.010	23.071	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.054	-0.016	25.540	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	138	HIS	0	0.004	0.005	25.375	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.898	0.964	28.303	-0.055	-0.055	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.002	-0.008	30.348	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	MET	0	-0.018	-0.010	33.684	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.036	-0.009	36.104	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.041	0.031	38.700	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.028	-0.020	39.463	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	THR	0	0.012	0.020	42.525	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.006	-0.028	43.251	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.014	0.024	44.479	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.837	0.896	47.513	-0.028	-0.028	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.008	-0.007	50.451	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.049	0.033	52.847	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	PRO	0	-0.012	0.009	55.318	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.014	-0.005	54.675	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.001	0.017	51.000	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.009	-0.005	54.819	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.019	-0.002	53.318	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.797	-0.857	52.046	0.030	0.030	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.791	0.922	49.619	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.002	0.005	44.287	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.012	-0.002	40.925	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.004	0.022	39.339	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.022	-0.030	34.897	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.045	0.032	32.695	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.033	-0.016	29.619	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.014	-0.012	25.055	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	THR	0	0.050	0.039	21.372	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.089	0.040	24.509	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.004	-0.022	26.781	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.006	0.008	29.778	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.764	-0.873	30.533	0.042	0.042	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.021	-0.010	30.780	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	ILE	0	0.030	-0.012	32.725	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.844	0.915	35.265	-0.042	-0.042	0.000	0.000	0.000	0.000
173	A	173	HIS	0	-0.029	-0.023	34.998	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.011	0.003	36.148	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.027	0.033	38.926	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	GLN	0	0.015	0.021	40.748	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	PRO	0	-0.033	-0.032	41.533	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.040	0.050	43.221	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	PRO	0	-0.013	0.007	46.323	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.000	-0.018	49.954	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.050	-0.044	51.822	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.013	0.001	47.304	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.008	0.005	47.374	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.009	0.016	46.902	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.047	0.013	40.815	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.023	-0.007	40.556	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.003	-0.016	35.394	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	THR	0	0.002	-0.010	32.006	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.009	-0.001	28.342	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	HIS	0	-0.046	-0.030	26.054	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	MET	0	-0.022	0.005	27.849	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.039	0.024	26.873	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	PRO	0	0.070	0.025	29.578	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.011	0.017	32.748	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	PHE	0	0.011	-0.017	29.862	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.007	-0.030	32.899	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.892	0.952	34.968	-0.036	-0.036	0.000	0.000	0.000	0.000
198	A	198	SER	0	0.004	0.005	35.788	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.014	-0.003	34.283	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.009	0.012	36.360	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.844	-0.925	39.495	0.031	0.031	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.772	0.853	36.869	-0.036	-0.036	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.012	0.005	37.215	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	ASN	0	0.016	0.013	40.763	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.904	0.970	43.537	-0.029	-0.029	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.023	-0.010	39.626	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	CYS	0	-0.078	-0.026	42.485	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	GLN	0	0.039	0.022	45.106	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.041	-0.010	43.749	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.004	-0.003	46.911	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.027	-0.029	40.898	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.752	0.839	43.303	-0.034	-0.034	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.827	-0.908	37.767	0.044	0.044	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.029	-0.010	40.789	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.867	-0.912	41.974	0.033	0.033	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.834	-0.940	44.340	0.035	0.035	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.015	0.019	45.553	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.785	-0.873	45.722	0.032	0.032	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.981	0.978	48.859	-0.024	-0.024	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.034	0.029	46.407	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.032	-0.032	49.011	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	PRO	0	0.071	0.026	49.637	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.025	0.033	49.978	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	HIS	1	0.793	0.884	47.097	-0.029	-0.029	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.046	0.042	41.854	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	TYR	0	-0.055	-0.029	42.167	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.006	-0.003	36.242	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.048	0.017	35.305	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	PRO	0	0.031	0.010	35.607	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.019	0.002	32.366	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.882	-0.933	31.100	0.065	0.065	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.841	0.907	32.248	-0.049	-0.049	0.000	0.000	0.000	0.000
233	A	233	HIS	0	-0.024	-0.036	31.639	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	MET	0	-0.019	0.008	35.745	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.858	-0.917	37.961	0.046	0.046	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.009	0.014	40.553	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	ALA	0	-0.002	-0.005	43.828	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.804	0.858	46.764	-0.030	-0.030	0.000	0.000	0.000	0.000
239	A	239	SER	0	0.011	0.027	50.490	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	GLY	0	-0.001	-0.001	53.543	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.004	-0.011	55.675	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	ASN	0	-0.050	-0.014	54.021	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	TYR	0	-0.004	-0.022	48.455	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.073	-0.049	48.251	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	ILE	0	-0.003	0.005	42.878	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.840	0.916	42.665	-0.042	-0.042	0.000	0.000	0.000	0.000
247	A	247	ILE	0	-0.037	-0.026	39.236	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	HIS	0	-0.024	-0.025	37.142	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.783	-0.870	36.422	0.051	0.051	0.000	0.000	0.000	0.000
250	A	250	GLY	0	-0.006	0.006	36.006	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	PRO	0	0.037	-0.004	31.560	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.018	0.026	27.572	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.007	0.013	29.263	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	ASN	0	-0.038	-0.037	25.701	0.003	0.003	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.900	0.943	22.421	-0.095	-0.095	0.000	0.000	0.000	0.000
256	A	256	HIS	1	0.954	0.978	23.076	-0.094	-0.094	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.820	0.906	27.239	-0.066	-0.066	0.000	0.000	0.000	0.000
258	A	258	PRO	0	0.030	0.047	30.330	0.002	0.002	0.000	0.000	0.000	0.000
259	A	259	SER	0	-0.107	-0.062	30.155	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	VAL	0	0.030	0.002	30.402	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.785	-0.884	30.982	0.068	0.068	0.000	0.000	0.000	0.000
262	A	262	VAL	0	-0.050	-0.019	33.167	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	263	LEU	0	0.025	0.027	35.348	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	264	PHE	0	-0.034	-0.019	33.640	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	265	HIS	0	0.062	0.023	34.218	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	266	SER	0	-0.078	-0.026	38.739	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	VAL	0	0.026	0.000	40.774	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	ALA	0	0.007	0.013	40.879	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.917	0.973	42.872	-0.039	-0.039	0.000	0.000	0.000	0.000
270	A	270	HIS	0	-0.064	-0.055	45.107	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.064	0.033	45.613	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.019	0.024	45.921	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.958	0.967	45.766	-0.027	-0.027	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.124	-0.064	48.058	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	ALA	0	0.020	0.006	43.565	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.004	0.011	41.355	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	GLY	0	0.014	0.002	38.710	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	VAL	0	-0.006	-0.016	35.053	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	ILE	0	0.000	0.024	29.647	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.001	-0.024	30.849	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	THR	0	0.020	-0.009	25.762	0.005	0.005	0.000	0.000	0.000	0.000
282	A	282	GLY	0	0.012	-0.014	24.459	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	283	MET	0	0.023	0.016	17.185	0.007	0.007	0.000	0.000	0.000	0.000
284	A	284	GLY	0	-0.013	-0.006	21.062	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	285	ASN	0	0.052	0.006	22.158	0.003	0.003	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.769	-0.852	25.322	0.071	0.071	0.000	0.000	0.000	0.000
287	A	287	GLY	0	0.056	0.017	27.736	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.005	0.005	28.613	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	289	ALA	0	0.046	0.009	30.651	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	290	GLY	0	-0.012	-0.017	32.778	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	291	MET	0	-0.012	0.002	33.829	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.004	0.015	34.874	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	293	ALA	0	0.015	0.013	36.556	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	294	MET	0	-0.054	-0.024	38.593	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	295	TYR	0	-0.021	-0.004	38.984	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	296	GLN	0	-0.042	-0.028	39.307	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	297	ALA	0	-0.043	0.000	42.609	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	298	GLY	0	-0.019	-0.023	44.321	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	299	ALA	0	-0.049	-0.007	42.102	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	300	TRP	0	-0.028	-0.017	41.676	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	THR	0	-0.005	-0.050	37.188	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	ILE	0	-0.024	-0.009	36.311	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	ALA	0	0.047	0.025	31.582	0.002	0.002	0.000	0.000	0.000	0.000
304	A	304	GLN	0	0.028	0.005	30.028	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	305	ASN	0	-0.018	-0.012	30.282	0.007	0.007	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.838	-0.935	23.541	0.113	0.113	0.000	0.000	0.000	0.000
307	A	307	ALA	0	-0.027	-0.026	26.479	0.004	0.004	0.000	0.000	0.000	0.000
308	A	308	SER	0	0.023	0.010	28.259	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	309	CYS	0	-0.101	-0.023	25.639	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	310	VAL	0	0.041	0.034	22.723	0.005	0.005	0.000	0.000	0.000	0.000
311	A	311	VAL	0	0.013	-0.003	20.230	0.012	0.012	0.000	0.000	0.000	0.000
312	A	312	PHE	0	0.060	0.024	22.524	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	313	GLY	0	-0.016	-0.006	22.147	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	314	MET	0	-0.024	0.012	22.712	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	315	PRO	0	0.011	-0.006	25.977	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	316	ARG	1	0.876	0.948	20.003	-0.131	-0.131	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.847	-0.933	23.459	0.107	0.107	0.000	0.000	0.000	0.000
318	A	318	ALA	0	0.032	0.014	26.828	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	319	ILE	0	-0.032	-0.017	29.611	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	320	ASN	0	-0.048	-0.013	25.618	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	321	MET	0	-0.034	-0.014	29.637	0.000	0.000	0.000	0.000	0.000	0.000
322	A	322	GLY	0	-0.022	-0.004	31.878	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	323	GLY	0	-0.005	-0.003	34.103	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	324	VAL	0	-0.037	-0.005	33.064	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	325	SER	0	0.026	0.021	36.268	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	326	GLU	-1	-0.806	-0.882	37.725	0.040	0.040	0.000	0.000	0.000	0.000
327	A	327	VAL	0	0.024	0.013	31.853	0.002	0.002	0.000	0.000	0.000	0.000
328	A	328	VAL	0	-0.023	-0.007	34.913	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	329	ASP	-1	-0.767	-0.875	33.934	0.057	0.057	0.000	0.000	0.000	0.000
330	A	330	LEU	0	0.034	0.004	32.084	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	331	SER	0	-0.058	-0.044	34.859	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	332	GLN	0	-0.024	-0.029	37.938	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	333	VAL	0	0.025	0.027	35.599	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	334	SER	0	-0.005	-0.033	39.003	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	335	GLN	0	-0.007	0.001	41.678	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	336	GLN	0	-0.008	-0.011	41.268	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	337	MET	0	0.014	0.019	40.797	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	LEU	0	0.004	0.003	43.013	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	339	ALA	0	0.001	0.011	46.335	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	340	LYS	1	0.791	0.895	43.343	-0.039	-0.039	0.000	0.000	0.000	0.000
341	A	341	ILE	0	-0.008	0.012	46.335	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	342	SER	0	-0.054	-0.051	48.067	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	343	ALA	0	-0.004	0.018	50.696	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	344	GLY	0	0.040	0.024	52.315	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	GLN	0	0.025	0.016	50.189	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	346	ALA	0	-0.058	-0.033	54.333	0.000	0.000	0.000	0.000	0.000	0.000
347	A	347	ILE	0	0.020	0.025	56.696	-0.001	-0.001	0.000	0.000	0.000	0.000

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