FMO DATABASE

FMODB ID: 85Q8Y

Calculation Name: 4AVF-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AVF

Chain ID: B

ChEMBL ID:

UniProt ID: Q9HXM5

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	316
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4238586.858333
FMO2-HF: Nuclear repulsion	4122462.153764
FMO2-HF: Total energy	-116124.70457
FMO2-MP2: Total energy	-116459.9332

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(B:1:MET)

Summations of interaction energy for fragment #1(B: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.
1.348	3.152	-0.012	-0.871	-0.921	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.060 / 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	B	3	ARG	1	0.975	0.980	3.878	0.735	2.539	-0.012	-0.871	-0.921	0.004
4	B	4	ILE	0	0.001	0.009	6.302	0.640	0.640	0.000	0.000	0.000	0.000
5	B	5	SER	0	0.003	0.007	8.540	-0.032	-0.032	0.000	0.000	0.000	0.000
6	B	6	GLN	0	-0.004	-0.014	11.528	0.067	0.067	0.000	0.000	0.000	0.000
7	B	7	GLU	-1	-0.828	-0.881	13.224	-0.456	-0.456	0.000	0.000	0.000	0.000
8	B	8	ALA	0	-0.032	-0.013	14.942	0.028	0.028	0.000	0.000	0.000	0.000
9	B	9	LEU	0	0.030	0.022	18.060	0.016	0.016	0.000	0.000	0.000	0.000
10	B	10	THR	0	-0.048	-0.049	21.411	0.008	0.008	0.000	0.000	0.000	0.000
11	B	11	PHE	0	0.030	-0.005	24.507	0.000	0.000	0.000	0.000	0.000	0.000
12	B	12	ASP	-1	-0.848	-0.912	27.032	-0.146	-0.146	0.000	0.000	0.000	0.000
13	B	13	ASP	-1	-0.786	-0.871	21.829	-0.270	-0.270	0.000	0.000	0.000	0.000
14	B	14	VAL	0	-0.047	-0.022	25.096	-0.006	-0.006	0.000	0.000	0.000	0.000
15	B	15	LEU	0	-0.015	-0.005	27.598	0.013	0.013	0.000	0.000	0.000	0.000
16	B	16	LEU	0	0.004	0.004	31.056	-0.008	-0.008	0.000	0.000	0.000	0.000
17	B	17	ILE	0	-0.034	-0.011	30.923	0.006	0.006	0.000	0.000	0.000	0.000
18	B	18	PRO	0	-0.033	-0.018	34.932	0.001	0.001	0.000	0.000	0.000	0.000
19	B	19	GLY	0	0.034	0.014	38.269	-0.004	-0.004	0.000	0.000	0.000	0.000
20	B	20	TYR	0	-0.126	-0.085	40.047	0.004	0.004	0.000	0.000	0.000	0.000
21	B	21	SER	0	0.008	-0.022	43.527	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	22	GLU	-1	-0.865	-0.900	45.672	-0.072	-0.072	0.000	0.000	0.000	0.000
23	B	23	VAL	0	-0.033	-0.011	47.595	0.003	0.003	0.000	0.000	0.000	0.000
24	B	24	LEU	0	0.016	0.008	47.866	-0.002	-0.002	0.000	0.000	0.000	0.000
25	B	25	PRO	0	0.073	0.024	46.588	0.000	0.000	0.000	0.000	0.000	0.000
26	B	26	LYS	1	0.783	0.871	48.075	0.060	0.060	0.000	0.000	0.000	0.000
27	B	27	ASP	-1	-0.809	-0.889	50.704	-0.063	-0.063	0.000	0.000	0.000	0.000
28	B	28	VAL	0	0.000	0.034	45.020	0.000	0.000	0.000	0.000	0.000	0.000
29	B	29	SER	0	-0.011	-0.006	46.746	0.003	0.003	0.000	0.000	0.000	0.000
30	B	30	LEU	0	0.009	-0.026	43.654	-0.004	-0.004	0.000	0.000	0.000	0.000
31	B	31	LYS	1	0.895	0.950	44.307	0.075	0.075	0.000	0.000	0.000	0.000
32	B	32	THR	0	-0.015	-0.018	39.842	-0.005	-0.005	0.000	0.000	0.000	0.000
33	B	33	ARG	1	0.838	0.915	40.541	0.100	0.100	0.000	0.000	0.000	0.000
34	B	34	LEU	0	-0.019	0.003	39.857	-0.006	-0.006	0.000	0.000	0.000	0.000
35	B	35	THR	0	-0.027	-0.064	38.764	-0.005	-0.005	0.000	0.000	0.000	0.000
36	B	36	ARG	1	0.903	0.942	36.147	0.126	0.126	0.000	0.000	0.000	0.000
37	B	37	GLY	0	0.001	0.006	41.015	0.003	0.003	0.000	0.000	0.000	0.000
38	B	38	ILE	0	-0.034	0.004	43.529	0.005	0.005	0.000	0.000	0.000	0.000
39	B	39	GLU	-1	-0.837	-0.905	43.716	-0.087	-0.087	0.000	0.000	0.000	0.000
40	B	40	LEU	0	-0.054	-0.020	42.514	0.003	0.003	0.000	0.000	0.000	0.000
41	B	41	ASN	0	-0.031	-0.046	45.946	-0.003	-0.003	0.000	0.000	0.000	0.000
42	B	42	ILE	0	0.026	0.020	45.074	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	43	PRO	0	0.017	0.008	39.618	0.000	0.000	0.000	0.000	0.000	0.000
44	B	44	LEU	0	-0.021	-0.017	40.010	-0.005	-0.005	0.000	0.000	0.000	0.000
45	B	45	VAL	0	0.017	0.003	39.501	0.004	0.004	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.013	-0.011	40.491	-0.003	-0.003	0.000	0.000	0.000	0.000
47	B	47	ALA	0	0.018	-0.013	38.231	0.000	0.000	0.000	0.000	0.000	0.000
48	B	48	ALA	0	0.026	0.039	39.240	0.006	0.006	0.000	0.000	0.000	0.000
49	B	49	MET	0	-0.056	-0.032	38.408	-0.003	-0.003	0.000	0.000	0.000	0.000
50	B	50	ASP	-1	-0.812	-0.917	41.111	-0.065	-0.065	0.000	0.000	0.000	0.000
51	B	51	THR	0	-0.036	-0.008	42.168	0.002	0.002	0.000	0.000	0.000	0.000
52	B	52	VAL	0	-0.078	-0.051	41.301	0.000	0.000	0.000	0.000	0.000	0.000
53	B	53	THR	0	0.039	0.013	43.372	0.003	0.003	0.000	0.000	0.000	0.000
54	B	54	GLU	-1	-0.821	-0.896	45.965	-0.056	-0.056	0.000	0.000	0.000	0.000
55	B	55	ALA	0	0.005	-0.005	49.101	-0.002	-0.002	0.000	0.000	0.000	0.000
56	B	56	ARG	1	0.843	0.918	52.036	0.048	0.048	0.000	0.000	0.000	0.000
57	B	57	LEU	0	0.008	0.008	46.079	0.000	0.000	0.000	0.000	0.000	0.000
58	B	58	ALA	0	-0.001	-0.005	48.410	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.016	-0.002	49.369	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	60	ALA	0	0.024	0.019	51.136	0.000	0.000	0.000	0.000	0.000	0.000
61	B	61	MET	0	-0.026	-0.015	44.294	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	62	ALA	0	-0.011	0.008	48.771	-0.002	-0.002	0.000	0.000	0.000	0.000
63	B	63	GLN	0	-0.031	-0.024	50.443	0.000	0.000	0.000	0.000	0.000	0.000
64	B	64	GLU	-1	-0.886	-0.955	49.214	-0.065	-0.065	0.000	0.000	0.000	0.000
65	B	65	GLY	0	-0.005	0.021	49.428	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	66	GLY	0	0.007	0.008	45.645	-0.004	-0.004	0.000	0.000	0.000	0.000
67	B	67	ILE	0	0.007	-0.004	43.470	0.003	0.003	0.000	0.000	0.000	0.000
68	B	68	GLY	0	0.068	0.037	44.345	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	69	ILE	0	-0.064	-0.027	40.303	0.001	0.001	0.000	0.000	0.000	0.000
70	B	70	ILE	0	0.030	0.006	43.394	0.000	0.000	0.000	0.000	0.000	0.000
71	B	71	HIS	0	-0.044	-0.026	42.533	-0.006	-0.006	0.000	0.000	0.000	0.000
72	B	72	LYS	1	0.829	0.895	36.380	0.101	0.101	0.000	0.000	0.000	0.000
73	B	73	ASN	0	-0.094	-0.031	42.427	0.003	0.003	0.000	0.000	0.000	0.000
74	B	74	MET	0	0.007	0.012	44.008	0.004	0.004	0.000	0.000	0.000	0.000
75	B	75	GLY	0	0.039	0.021	46.796	-0.002	-0.002	0.000	0.000	0.000	0.000
76	B	76	ILE	0	0.020	0.008	47.060	-0.002	-0.002	0.000	0.000	0.000	0.000
77	B	77	GLU	-1	-0.777	-0.886	49.298	-0.046	-0.046	0.000	0.000	0.000	0.000
78	B	78	GLN	0	0.015	0.008	50.952	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	79	GLN	0	0.033	0.005	43.872	0.001	0.001	0.000	0.000	0.000	0.000
80	B	80	ALA	0	0.009	0.003	49.614	-0.001	-0.001	0.000	0.000	0.000	0.000
81	B	81	ALA	0	-0.025	-0.013	51.737	0.000	0.000	0.000	0.000	0.000	0.000
82	B	82	GLU	-1	-0.769	-0.873	50.581	-0.051	-0.051	0.000	0.000	0.000	0.000
83	B	83	VAL	0	0.012	0.004	48.984	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	84	ARG	1	0.846	0.908	51.708	0.047	0.047	0.000	0.000	0.000	0.000
85	B	85	LYS	1	0.820	0.895	55.125	0.048	0.048	0.000	0.000	0.000	0.000
86	B	86	VAL	0	-0.011	0.003	51.188	0.001	0.001	0.000	0.000	0.000	0.000
87	B	87	LYS	1	0.728	0.840	51.507	0.063	0.063	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.918	0.952	55.529	0.044	0.044	0.000	0.000	0.000	0.000
89	B	89	HIS	0	-0.005	0.023	57.477	0.002	0.002	0.000	0.000	0.000	0.000
90	B	205	THR	0	0.006	0.004	61.170	0.000	0.000	0.000	0.000	0.000	0.000
91	B	206	TYR	0	0.001	-0.024	55.684	0.000	0.000	0.000	0.000	0.000	0.000
92	B	207	PRO	0	0.022	0.012	56.598	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	208	LEU	0	0.013	0.009	50.848	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	209	ALA	0	-0.016	0.010	51.904	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	210	SER	0	-0.026	-0.023	48.346	0.000	0.000	0.000	0.000	0.000	0.000
96	B	211	LYS	1	0.871	0.913	51.130	0.055	0.055	0.000	0.000	0.000	0.000
97	B	212	ASP	-1	-0.771	-0.864	52.063	-0.061	-0.061	0.000	0.000	0.000	0.000
98	B	213	GLU	-1	-0.907	-0.957	53.072	-0.060	-0.060	0.000	0.000	0.000	0.000
99	B	214	GLN	0	-0.041	-0.018	55.505	0.001	0.001	0.000	0.000	0.000	0.000
100	B	215	GLY	0	0.004	0.011	56.956	0.002	0.002	0.000	0.000	0.000	0.000
101	B	216	ARG	1	0.868	0.929	54.191	0.056	0.056	0.000	0.000	0.000	0.000
102	B	217	LEU	0	-0.002	0.008	53.090	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	218	ARG	1	0.865	0.939	48.317	0.073	0.073	0.000	0.000	0.000	0.000
104	B	219	VAL	0	-0.026	-0.021	47.838	0.000	0.000	0.000	0.000	0.000	0.000
105	B	220	GLY	0	0.050	0.018	44.063	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	221	ALA	0	-0.010	-0.003	43.762	0.003	0.003	0.000	0.000	0.000	0.000
107	B	222	ALA	0	-0.012	0.008	39.388	-0.004	-0.004	0.000	0.000	0.000	0.000
108	B	223	VAL	0	0.040	0.018	39.127	0.006	0.006	0.000	0.000	0.000	0.000
109	B	224	GLY	0	0.016	0.009	36.664	-0.007	-0.007	0.000	0.000	0.000	0.000
110	B	225	THR	0	0.002	-0.020	33.239	0.000	0.000	0.000	0.000	0.000	0.000
111	B	226	GLY	0	0.013	0.022	36.421	0.001	0.001	0.000	0.000	0.000	0.000
112	B	227	ALA	0	0.027	0.007	38.452	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	228	ASP	-1	-0.788	-0.889	41.360	-0.062	-0.062	0.000	0.000	0.000	0.000
114	B	229	THR	0	-0.047	-0.039	39.298	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	230	GLY	0	-0.011	-0.011	42.228	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	231	GLU	-1	-0.894	-0.948	44.238	-0.048	-0.048	0.000	0.000	0.000	0.000
117	B	232	ARG	1	0.815	0.906	43.155	0.064	0.064	0.000	0.000	0.000	0.000
118	B	233	VAL	0	-0.002	-0.012	42.258	0.000	0.000	0.000	0.000	0.000	0.000
119	B	234	ALA	0	0.018	0.022	45.492	0.000	0.000	0.000	0.000	0.000	0.000
120	B	235	ALA	0	0.013	0.009	48.885	0.002	0.002	0.000	0.000	0.000	0.000
121	B	236	LEU	0	-0.017	-0.022	45.295	0.001	0.001	0.000	0.000	0.000	0.000
122	B	237	VAL	0	0.000	-0.003	47.076	0.000	0.000	0.000	0.000	0.000	0.000
123	B	238	ALA	0	-0.019	0.000	49.654	0.001	0.001	0.000	0.000	0.000	0.000
124	B	239	ALA	0	-0.091	-0.043	51.820	0.002	0.002	0.000	0.000	0.000	0.000
125	B	240	GLY	0	-0.010	-0.006	52.388	0.001	0.001	0.000	0.000	0.000	0.000
126	B	241	VAL	0	-0.057	-0.022	46.474	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	242	ASP	-1	-0.729	-0.836	47.266	-0.069	-0.069	0.000	0.000	0.000	0.000
128	B	243	VAL	0	-0.030	-0.021	41.212	-0.003	-0.003	0.000	0.000	0.000	0.000
129	B	244	VAL	0	0.029	0.021	40.558	0.002	0.002	0.000	0.000	0.000	0.000
130	B	245	VAL	0	-0.008	-0.015	36.689	-0.005	-0.005	0.000	0.000	0.000	0.000
131	B	246	VAL	0	-0.004	-0.004	34.714	0.004	0.004	0.000	0.000	0.000	0.000
132	B	247	ASP	-1	-0.815	-0.898	34.163	-0.125	-0.125	0.000	0.000	0.000	0.000
133	B	248	THR	0	-0.028	-0.028	30.728	0.007	0.007	0.000	0.000	0.000	0.000
134	B	249	ALA	0	0.022	0.006	28.148	-0.007	-0.007	0.000	0.000	0.000	0.000
135	B	250	HIS	0	0.013	0.002	22.344	-0.012	-0.012	0.000	0.000	0.000	0.000
136	B	251	GLY	0	0.049	0.029	26.900	0.009	0.009	0.000	0.000	0.000	0.000
137	B	252	HIS	0	-0.051	-0.025	21.200	0.030	0.030	0.000	0.000	0.000	0.000
138	B	253	SER	0	-0.016	-0.029	24.207	-0.005	-0.005	0.000	0.000	0.000	0.000
139	B	254	LYS	1	0.950	0.978	26.627	0.110	0.110	0.000	0.000	0.000	0.000
140	B	255	GLY	0	0.021	0.010	28.913	0.006	0.006	0.000	0.000	0.000	0.000
141	B	256	VAL	0	0.004	0.006	30.157	0.008	0.008	0.000	0.000	0.000	0.000
142	B	257	ILE	0	0.007	0.015	26.927	0.007	0.007	0.000	0.000	0.000	0.000
143	B	258	GLU	-1	-0.872	-0.956	31.526	-0.100	-0.100	0.000	0.000	0.000	0.000
144	B	259	ARG	1	0.895	0.967	34.249	0.089	0.089	0.000	0.000	0.000	0.000
145	B	260	VAL	0	0.014	-0.003	33.814	0.005	0.005	0.000	0.000	0.000	0.000
146	B	261	ARG	1	1.013	1.017	31.737	0.128	0.128	0.000	0.000	0.000	0.000
147	B	262	TRP	0	0.002	0.004	37.158	0.004	0.004	0.000	0.000	0.000	0.000
148	B	263	VAL	0	0.000	0.000	39.701	0.005	0.005	0.000	0.000	0.000	0.000
149	B	264	LYS	1	0.838	0.922	39.571	0.098	0.098	0.000	0.000	0.000	0.000
150	B	265	GLN	0	-0.024	-0.027	39.513	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	266	THR	0	-0.061	-0.025	43.119	0.005	0.005	0.000	0.000	0.000	0.000
152	B	267	PHE	0	-0.015	-0.027	44.909	0.004	0.004	0.000	0.000	0.000	0.000
153	B	268	PRO	0	0.020	0.018	45.070	-0.003	-0.003	0.000	0.000	0.000	0.000
154	B	269	ASP	-1	-0.914	-0.948	46.159	-0.067	-0.067	0.000	0.000	0.000	0.000
155	B	270	VAL	0	-0.051	-0.014	44.389	0.000	0.000	0.000	0.000	0.000	0.000
156	B	271	GLN	0	-0.009	0.025	42.153	-0.007	-0.007	0.000	0.000	0.000	0.000
157	B	272	VAL	0	-0.010	-0.014	37.808	0.002	0.002	0.000	0.000	0.000	0.000
158	B	273	ILE	0	0.000	0.006	35.331	-0.005	-0.005	0.000	0.000	0.000	0.000
159	B	274	GLY	0	0.028	0.021	33.110	0.005	0.005	0.000	0.000	0.000	0.000
160	B	275	GLY	0	0.002	0.007	30.171	-0.009	-0.009	0.000	0.000	0.000	0.000
161	B	276	ASN	0	-0.007	0.002	28.574	0.017	0.017	0.000	0.000	0.000	0.000
162	B	277	ILE	0	-0.017	-0.013	25.435	-0.010	-0.010	0.000	0.000	0.000	0.000
163	B	278	ALA	0	0.024	-0.005	22.255	0.009	0.009	0.000	0.000	0.000	0.000
164	B	279	THR	0	0.042	0.022	18.831	-0.016	-0.016	0.000	0.000	0.000	0.000
165	B	280	ALA	0	0.097	0.042	20.916	0.027	0.027	0.000	0.000	0.000	0.000
166	B	281	GLU	-1	-0.884	-0.938	18.637	-0.359	-0.359	0.000	0.000	0.000	0.000
167	B	282	ALA	0	0.005	0.003	22.072	0.025	0.025	0.000	0.000	0.000	0.000
168	B	283	ALA	0	0.008	-0.003	24.260	0.024	0.024	0.000	0.000	0.000	0.000
169	B	284	LYS	1	0.960	0.981	24.301	0.271	0.271	0.000	0.000	0.000	0.000
170	B	285	ALA	0	0.016	0.020	25.583	0.016	0.016	0.000	0.000	0.000	0.000
171	B	286	LEU	0	-0.030	-0.021	27.507	0.017	0.017	0.000	0.000	0.000	0.000
172	B	287	ALA	0	0.001	-0.002	30.081	0.013	0.013	0.000	0.000	0.000	0.000
173	B	288	GLU	-1	-0.945	-0.964	30.173	-0.133	-0.133	0.000	0.000	0.000	0.000
174	B	289	ALA	0	-0.109	-0.053	31.883	0.010	0.010	0.000	0.000	0.000	0.000
175	B	290	GLY	0	0.025	0.012	33.617	0.009	0.009	0.000	0.000	0.000	0.000
176	B	291	ALA	0	-0.047	-0.019	33.698	0.006	0.006	0.000	0.000	0.000	0.000
177	B	292	ASP	-1	-0.779	-0.870	35.687	-0.104	-0.104	0.000	0.000	0.000	0.000
178	B	293	ALA	0	0.041	-0.003	35.234	0.001	0.001	0.000	0.000	0.000	0.000
179	B	294	VAL	0	-0.015	0.007	29.693	0.000	0.000	0.000	0.000	0.000	0.000
180	B	295	LYS	1	0.786	0.872	31.744	0.138	0.138	0.000	0.000	0.000	0.000
181	B	296	VAL	0	-0.002	-0.007	26.584	-0.009	-0.009	0.000	0.000	0.000	0.000
182	B	297	GLY	0	0.054	0.025	27.166	0.010	0.010	0.000	0.000	0.000	0.000
183	B	298	ILE	0	0.014	0.010	23.289	0.012	0.012	0.000	0.000	0.000	0.000
184	B	299	GLY	0	0.030	0.025	23.757	-0.020	-0.020	0.000	0.000	0.000	0.000
185	B	300	PRO	0	0.003	0.044	23.850	-0.017	-0.017	0.000	0.000	0.000	0.000
186	B	301	GLY	0	0.052	-0.005	25.459	0.017	0.017	0.000	0.000	0.000	0.000
187	B	302	SER	0	-0.026	-0.030	24.773	-0.008	-0.008	0.000	0.000	0.000	0.000
188	B	303	ILE	0	0.035	0.012	25.102	-0.004	-0.004	0.000	0.000	0.000	0.000
189	B	304	CYS	0	-0.059	-0.009	26.337	0.014	0.014	0.000	0.000	0.000	0.000
190	B	305	THR	0	0.100	0.034	26.667	-0.003	-0.003	0.000	0.000	0.000	0.000
191	B	306	THR	0	-0.008	-0.002	23.393	0.006	0.006	0.000	0.000	0.000	0.000
192	B	307	ARG	1	0.883	0.933	21.660	0.233	0.233	0.000	0.000	0.000	0.000
193	B	308	ILE	0	-0.012	0.007	21.771	-0.004	-0.004	0.000	0.000	0.000	0.000
194	B	309	VAL	0	-0.029	-0.016	23.264	0.009	0.009	0.000	0.000	0.000	0.000
195	B	310	ALA	0	-0.008	-0.007	21.818	0.008	0.008	0.000	0.000	0.000	0.000
196	B	311	GLY	0	0.014	0.028	18.486	-0.015	-0.015	0.000	0.000	0.000	0.000
197	B	312	VAL	0	-0.045	-0.020	17.750	-0.049	-0.049	0.000	0.000	0.000	0.000
198	B	313	GLY	0	-0.009	-0.029	19.105	0.039	0.039	0.000	0.000	0.000	0.000
199	B	314	VAL	0	-0.039	-0.005	18.789	-0.048	-0.048	0.000	0.000	0.000	0.000
200	B	315	PRO	0	-0.051	-0.019	19.133	0.037	0.037	0.000	0.000	0.000	0.000
201	B	316	GLN	0	0.050	0.007	22.124	-0.028	-0.028	0.000	0.000	0.000	0.000
202	B	317	ILE	0	0.001	0.023	24.508	0.004	0.004	0.000	0.000	0.000	0.000
203	B	318	SER	0	0.055	0.023	20.263	-0.003	-0.003	0.000	0.000	0.000	0.000
204	B	319	ALA	0	-0.028	0.001	22.363	-0.009	-0.009	0.000	0.000	0.000	0.000
205	B	320	ILE	0	-0.027	-0.015	23.461	0.005	0.005	0.000	0.000	0.000	0.000
206	B	321	ALA	0	0.076	0.049	24.009	0.006	0.006	0.000	0.000	0.000	0.000
207	B	322	ASN	0	-0.067	-0.043	19.188	0.005	0.005	0.000	0.000	0.000	0.000
208	B	323	VAL	0	-0.050	-0.032	23.365	0.005	0.005	0.000	0.000	0.000	0.000
209	B	324	ALA	0	-0.009	-0.011	26.040	0.012	0.012	0.000	0.000	0.000	0.000
210	B	325	ALA	0	0.041	0.028	24.723	0.011	0.011	0.000	0.000	0.000	0.000
211	B	326	ALA	0	-0.101	-0.045	24.511	0.005	0.005	0.000	0.000	0.000	0.000
212	B	327	LEU	0	-0.010	-0.011	26.262	0.009	0.009	0.000	0.000	0.000	0.000
213	B	328	GLU	-1	-0.914	-0.921	29.598	-0.174	-0.174	0.000	0.000	0.000	0.000
214	B	329	GLY	0	0.011	0.003	31.530	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	330	THR	0	-0.048	-0.042	31.361	0.009	0.009	0.000	0.000	0.000	0.000
216	B	331	GLY	0	0.006	0.000	34.536	0.008	0.008	0.000	0.000	0.000	0.000
217	B	332	VAL	0	-0.047	-0.012	33.176	0.007	0.007	0.000	0.000	0.000	0.000
218	B	333	PRO	0	-0.017	-0.002	33.959	-0.009	-0.009	0.000	0.000	0.000	0.000
219	B	334	LEU	0	-0.003	0.009	29.459	-0.004	-0.004	0.000	0.000	0.000	0.000
220	B	335	ILE	0	0.008	0.000	33.087	0.005	0.005	0.000	0.000	0.000	0.000
221	B	336	ALA	0	0.007	0.005	31.250	-0.009	-0.009	0.000	0.000	0.000	0.000
222	B	337	ASP	-1	-0.800	-0.899	31.191	-0.127	-0.127	0.000	0.000	0.000	0.000
223	B	338	GLY	0	0.066	0.013	30.688	-0.008	-0.008	0.000	0.000	0.000	0.000
224	B	339	GLY	0	-0.040	-0.042	29.579	-0.009	-0.009	0.000	0.000	0.000	0.000
225	B	340	ILE	0	-0.010	0.008	30.552	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	341	ARG	1	0.841	0.912	30.501	0.137	0.137	0.000	0.000	0.000	0.000
227	B	342	PHE	0	0.009	-0.003	33.924	0.009	0.009	0.000	0.000	0.000	0.000
228	B	343	SER	0	0.041	0.013	36.890	-0.007	-0.007	0.000	0.000	0.000	0.000
229	B	344	GLY	0	0.024	0.012	36.497	-0.003	-0.003	0.000	0.000	0.000	0.000
230	B	345	ASP	-1	-0.766	-0.904	32.592	-0.145	-0.145	0.000	0.000	0.000	0.000
231	B	346	LEU	0	-0.019	0.000	33.473	-0.008	-0.008	0.000	0.000	0.000	0.000
232	B	347	ALA	0	0.030	0.013	35.573	-0.004	-0.004	0.000	0.000	0.000	0.000
233	B	348	LYS	1	0.835	0.915	30.290	0.150	0.150	0.000	0.000	0.000	0.000
234	B	349	ALA	0	0.010	-0.002	30.918	-0.011	-0.011	0.000	0.000	0.000	0.000
235	B	350	MET	0	-0.049	-0.018	31.907	-0.007	-0.007	0.000	0.000	0.000	0.000
236	B	351	VAL	0	0.040	0.024	31.490	-0.003	-0.003	0.000	0.000	0.000	0.000
237	B	352	ALA	0	-0.049	-0.013	27.813	-0.008	-0.008	0.000	0.000	0.000	0.000
238	B	353	GLY	0	0.084	0.034	28.802	-0.014	-0.014	0.000	0.000	0.000	0.000
239	B	354	ALA	0	-0.046	-0.011	31.357	0.004	0.004	0.000	0.000	0.000	0.000
240	B	355	TYR	0	0.014	0.012	33.112	0.007	0.007	0.000	0.000	0.000	0.000
241	B	356	CYS	0	-0.012	0.004	36.108	0.010	0.010	0.000	0.000	0.000	0.000
242	B	357	VAL	0	0.012	0.012	34.800	-0.010	-0.010	0.000	0.000	0.000	0.000
243	B	358	MET	0	-0.038	0.009	35.658	0.007	0.007	0.000	0.000	0.000	0.000
244	B	359	MET	0	-0.014	0.006	36.208	-0.006	-0.006	0.000	0.000	0.000	0.000
245	B	360	GLY	0	0.086	0.015	37.912	0.003	0.003	0.000	0.000	0.000	0.000
246	B	361	SER	0	-0.004	-0.008	37.344	0.004	0.004	0.000	0.000	0.000	0.000
247	B	362	MET	0	-0.039	-0.016	38.176	0.006	0.006	0.000	0.000	0.000	0.000
248	B	363	PHE	0	0.065	0.015	41.108	0.003	0.003	0.000	0.000	0.000	0.000
249	B	364	ALA	0	0.044	0.047	42.921	0.004	0.004	0.000	0.000	0.000	0.000
250	B	365	GLY	0	0.016	0.002	44.611	0.000	0.000	0.000	0.000	0.000	0.000
251	B	366	THR	0	0.005	0.009	47.108	0.003	0.003	0.000	0.000	0.000	0.000
252	B	367	GLU	-1	-0.788	-0.853	49.435	-0.045	-0.045	0.000	0.000	0.000	0.000
253	B	368	GLU	-1	-0.828	-0.938	50.956	-0.056	-0.056	0.000	0.000	0.000	0.000
254	B	369	ALA	0	-0.036	0.000	47.475	0.000	0.000	0.000	0.000	0.000	0.000
255	B	370	PRO	0	0.006	0.013	47.459	0.003	0.003	0.000	0.000	0.000	0.000
256	B	371	GLY	0	-0.010	0.002	49.797	-0.001	-0.001	0.000	0.000	0.000	0.000
257	B	372	GLU	-1	-0.951	-0.971	51.672	-0.038	-0.038	0.000	0.000	0.000	0.000
258	B	373	ILE	0	-0.033	-0.028	53.871	-0.001	-0.001	0.000	0.000	0.000	0.000
259	B	374	GLU	-1	-0.842	-0.896	53.484	-0.035	-0.035	0.000	0.000	0.000	0.000
260	B	375	LEU	0	-0.028	-0.010	54.643	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	376	PHE	0	0.025	-0.002	50.732	0.002	0.002	0.000	0.000	0.000	0.000
262	B	377	GLN	0	-0.010	-0.021	51.968	-0.002	-0.002	0.000	0.000	0.000	0.000
263	B	378	GLY	0	0.015	0.004	54.844	-0.001	-0.001	0.000	0.000	0.000	0.000
264	B	379	ARG	1	0.895	0.968	50.294	0.038	0.038	0.000	0.000	0.000	0.000
265	B	380	SER	0	0.047	0.021	53.193	0.002	0.002	0.000	0.000	0.000	0.000
266	B	381	TYR	0	-0.015	-0.006	47.477	-0.002	-0.002	0.000	0.000	0.000	0.000
267	B	382	LYS	1	0.769	0.898	49.249	0.054	0.054	0.000	0.000	0.000	0.000
268	B	383	SER	0	-0.021	-0.030	49.594	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	384	TYR	0	0.043	0.014	46.980	-0.001	-0.001	0.000	0.000	0.000	0.000
270	B	422	ARG	1	0.956	0.979	43.066	0.057	0.057	0.000	0.000	0.000	0.000
271	B	423	VAL	0	-0.036	-0.009	43.759	-0.002	-0.002	0.000	0.000	0.000	0.000
272	B	424	PRO	0	0.013	-0.004	44.638	0.002	0.002	0.000	0.000	0.000	0.000
273	B	425	TYR	0	-0.038	-0.044	47.629	-0.003	-0.003	0.000	0.000	0.000	0.000
274	B	426	LYS	1	0.833	0.909	43.089	0.071	0.071	0.000	0.000	0.000	0.000
275	B	427	GLY	0	0.014	0.023	49.426	-0.001	-0.001	0.000	0.000	0.000	0.000
276	B	428	ALA	0	0.023	0.007	51.482	-0.001	-0.001	0.000	0.000	0.000	0.000
277	B	429	LEU	0	0.031	-0.003	46.433	-0.002	-0.002	0.000	0.000	0.000	0.000
278	B	430	SER	0	0.035	0.018	48.887	-0.003	-0.003	0.000	0.000	0.000	0.000
279	B	431	ALA	0	-0.015	0.004	50.506	-0.002	-0.002	0.000	0.000	0.000	0.000
280	B	432	ILE	0	-0.010	-0.010	44.343	-0.002	-0.002	0.000	0.000	0.000	0.000
281	B	433	VAL	0	0.020	0.009	45.651	-0.004	-0.004	0.000	0.000	0.000	0.000
282	B	434	HIS	0	0.021	0.016	46.337	-0.004	-0.004	0.000	0.000	0.000	0.000
283	B	435	GLN	0	0.012	0.013	43.471	-0.005	-0.005	0.000	0.000	0.000	0.000
284	B	436	LEU	0	-0.033	-0.029	40.245	-0.004	-0.004	0.000	0.000	0.000	0.000
285	B	437	MET	0	0.022	0.010	42.645	-0.006	-0.006	0.000	0.000	0.000	0.000
286	B	438	GLY	0	0.005	0.013	44.911	-0.001	-0.001	0.000	0.000	0.000	0.000
287	B	439	GLY	0	-0.006	0.000	42.118	-0.001	-0.001	0.000	0.000	0.000	0.000
288	B	440	LEU	0	0.010	0.002	38.976	-0.004	-0.004	0.000	0.000	0.000	0.000
289	B	441	ARG	1	0.874	0.917	41.507	0.076	0.076	0.000	0.000	0.000	0.000
290	B	442	ALA	0	-0.020	-0.006	43.258	0.000	0.000	0.000	0.000	0.000	0.000
291	B	443	ALA	0	0.002	0.002	38.437	-0.001	-0.001	0.000	0.000	0.000	0.000
292	B	444	MET	0	-0.053	-0.020	40.303	-0.003	-0.003	0.000	0.000	0.000	0.000
293	B	445	GLY	0	0.027	0.022	41.856	0.001	0.001	0.000	0.000	0.000	0.000
294	B	446	TYR	0	-0.024	-0.011	40.342	0.002	0.002	0.000	0.000	0.000	0.000
295	B	447	THR	0	0.017	-0.006	36.960	-0.001	-0.001	0.000	0.000	0.000	0.000
296	B	448	GLY	0	-0.008	0.020	39.717	-0.002	-0.002	0.000	0.000	0.000	0.000
297	B	449	SER	0	-0.039	-0.015	39.050	-0.001	-0.001	0.000	0.000	0.000	0.000
298	B	450	ALA	0	0.030	0.009	42.076	0.002	0.002	0.000	0.000	0.000	0.000
299	B	451	ASP	-1	-0.844	-0.921	42.900	-0.097	-0.097	0.000	0.000	0.000	0.000
300	B	452	ILE	0	0.042	0.010	39.178	-0.005	-0.005	0.000	0.000	0.000	0.000
301	B	453	GLN	0	0.011	0.009	37.904	-0.010	-0.010	0.000	0.000	0.000	0.000
302	B	454	GLN	0	0.007	0.000	38.288	-0.007	-0.007	0.000	0.000	0.000	0.000
303	B	455	MET	0	-0.040	0.003	37.002	-0.006	-0.006	0.000	0.000	0.000	0.000
304	B	456	ARG	1	0.811	0.897	33.156	0.149	0.149	0.000	0.000	0.000	0.000
305	B	457	THR	0	-0.062	-0.031	33.288	-0.008	-0.008	0.000	0.000	0.000	0.000
306	B	458	GLN	0	-0.032	-0.004	33.983	-0.002	-0.002	0.000	0.000	0.000	0.000
307	B	459	PRO	0	-0.005	0.006	34.565	-0.003	-0.003	0.000	0.000	0.000	0.000
308	B	460	GLN	0	0.018	0.013	30.524	-0.004	-0.004	0.000	0.000	0.000	0.000
309	B	461	PHE	0	-0.004	-0.018	27.751	0.008	0.008	0.000	0.000	0.000	0.000
310	B	462	VAL	0	-0.005	0.008	28.089	-0.005	-0.005	0.000	0.000	0.000	0.000
311	B	463	ARG	1	0.806	0.872	17.860	0.334	0.334	0.000	0.000	0.000	0.000
312	B	464	ILE	0	-0.032	-0.011	25.440	0.009	0.009	0.000	0.000	0.000	0.000
313	B	465	THR	0	0.002	-0.013	22.858	-0.010	-0.010	0.000	0.000	0.000	0.000
314	B	466	GLY	0	0.043	0.008	23.656	0.006	0.006	0.000	0.000	0.000	0.000
315	B	467	ALA	0	-0.036	-0.008	25.394	0.010	0.010	0.000	0.000	0.000	0.000
316	B	468	GLY	0	-0.006	0.011	27.735	0.010	0.010	0.000	0.000	0.000	0.000

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