FMO DATABASE

FMODB ID: 5259Z

Calculation Name: 4AVF-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4AVF

Chain ID: D

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	315
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4215171.297918
FMO2-HF: Nuclear repulsion	4099573.493458
FMO2-HF: Total energy	-115597.80446
FMO2-MP2: Total energy	-115931.551421

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(D:1:MET)

Summations of interaction energy for fragment #1(D: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.
3.06	4.593	-0.002	-0.513	-1.017	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.008

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	D	3	ARG	1	0.947	0.974	3.860	2.735	4.268	-0.002	-0.513	-1.017	0.002
4	D	4	ILE	0	0.015	0.003	5.761	0.065	0.065	0.000	0.000	0.000	0.000
5	D	5	SER	0	-0.016	-0.007	8.406	0.041	0.041	0.000	0.000	0.000	0.000
6	D	6	GLN	0	-0.008	-0.005	10.697	-0.013	-0.013	0.000	0.000	0.000	0.000
7	D	7	GLU	-1	-0.816	-0.867	13.059	0.241	0.241	0.000	0.000	0.000	0.000
8	D	8	ALA	0	-0.031	-0.022	15.145	-0.040	-0.040	0.000	0.000	0.000	0.000
9	D	9	LEU	0	0.026	0.024	18.177	0.012	0.012	0.000	0.000	0.000	0.000
10	D	10	THR	0	-0.020	-0.035	21.785	-0.025	-0.025	0.000	0.000	0.000	0.000
11	D	11	PHE	0	0.027	-0.005	24.747	0.004	0.004	0.000	0.000	0.000	0.000
12	D	12	ASP	-1	-0.785	-0.859	27.717	0.042	0.042	0.000	0.000	0.000	0.000
13	D	13	ASP	-1	-0.764	-0.860	22.948	0.110	0.110	0.000	0.000	0.000	0.000
14	D	14	VAL	0	-0.031	-0.013	25.970	0.007	0.007	0.000	0.000	0.000	0.000
15	D	15	LEU	0	-0.018	-0.005	28.592	-0.006	-0.006	0.000	0.000	0.000	0.000
16	D	16	LEU	0	-0.010	-0.002	32.074	0.002	0.002	0.000	0.000	0.000	0.000
17	D	17	ILE	0	-0.021	-0.007	31.884	0.002	0.002	0.000	0.000	0.000	0.000
18	D	18	PRO	0	-0.038	-0.026	35.700	-0.003	-0.003	0.000	0.000	0.000	0.000
19	D	19	GLY	0	0.031	0.015	39.098	0.002	0.002	0.000	0.000	0.000	0.000
20	D	20	TYR	0	-0.113	-0.075	41.113	0.000	0.000	0.000	0.000	0.000	0.000
21	D	21	SER	0	-0.003	-0.027	44.294	-0.002	-0.002	0.000	0.000	0.000	0.000
22	D	22	GLU	-1	-0.871	-0.901	46.501	0.009	0.009	0.000	0.000	0.000	0.000
23	D	23	VAL	0	-0.027	-0.011	48.047	-0.001	-0.001	0.000	0.000	0.000	0.000
24	D	24	LEU	0	0.013	0.013	48.480	0.001	0.001	0.000	0.000	0.000	0.000
25	D	25	PRO	0	0.067	0.021	47.052	-0.001	-0.001	0.000	0.000	0.000	0.000
26	D	26	LYS	1	0.785	0.874	48.400	-0.006	-0.006	0.000	0.000	0.000	0.000
27	D	27	ASP	-1	-0.799	-0.881	50.747	0.003	0.003	0.000	0.000	0.000	0.000
28	D	28	VAL	0	-0.015	0.022	45.094	-0.001	-0.001	0.000	0.000	0.000	0.000
29	D	29	SER	0	-0.006	-0.010	46.439	-0.001	-0.001	0.000	0.000	0.000	0.000
30	D	30	LEU	0	0.004	-0.027	43.591	0.000	0.000	0.000	0.000	0.000	0.000
31	D	31	LYS	1	0.856	0.939	44.224	0.013	0.013	0.000	0.000	0.000	0.000
32	D	32	THR	0	-0.019	-0.026	39.373	0.000	0.000	0.000	0.000	0.000	0.000
33	D	33	ARG	1	0.830	0.906	40.142	0.024	0.024	0.000	0.000	0.000	0.000
34	D	34	LEU	0	-0.003	0.006	39.169	0.000	0.000	0.000	0.000	0.000	0.000
35	D	35	THR	0	-0.032	-0.065	38.324	-0.002	-0.002	0.000	0.000	0.000	0.000
36	D	36	ARG	1	0.863	0.932	35.862	0.054	0.054	0.000	0.000	0.000	0.000
37	D	37	GLY	0	0.013	0.015	41.034	0.002	0.002	0.000	0.000	0.000	0.000
38	D	38	ILE	0	-0.035	-0.004	43.255	0.002	0.002	0.000	0.000	0.000	0.000
39	D	39	GLU	-1	-0.811	-0.895	43.187	-0.019	-0.019	0.000	0.000	0.000	0.000
40	D	40	LEU	0	-0.063	-0.022	41.763	0.000	0.000	0.000	0.000	0.000	0.000
41	D	41	ASN	0	-0.038	-0.054	45.524	0.000	0.000	0.000	0.000	0.000	0.000
42	D	42	ILE	0	0.039	0.025	44.847	0.002	0.002	0.000	0.000	0.000	0.000
43	D	43	PRO	0	0.019	0.013	39.309	-0.002	-0.002	0.000	0.000	0.000	0.000
44	D	44	LEU	0	-0.033	-0.025	39.509	0.000	0.000	0.000	0.000	0.000	0.000
45	D	45	VAL	0	0.029	0.005	38.812	-0.001	-0.001	0.000	0.000	0.000	0.000
46	D	46	SER	0	0.013	-0.006	40.044	0.001	0.001	0.000	0.000	0.000	0.000
47	D	47	ALA	0	0.024	-0.016	37.513	-0.003	-0.003	0.000	0.000	0.000	0.000
48	D	48	ALA	0	0.028	0.041	37.909	0.002	0.002	0.000	0.000	0.000	0.000
49	D	49	MET	0	-0.066	-0.034	37.576	-0.002	-0.002	0.000	0.000	0.000	0.000
50	D	50	ASP	-1	-0.776	-0.897	40.056	-0.025	-0.025	0.000	0.000	0.000	0.000
51	D	51	THR	0	-0.017	-0.005	41.136	0.002	0.002	0.000	0.000	0.000	0.000
52	D	52	VAL	0	-0.080	-0.047	40.736	0.002	0.002	0.000	0.000	0.000	0.000
53	D	53	THR	0	0.023	0.001	42.508	0.002	0.002	0.000	0.000	0.000	0.000
54	D	54	GLU	-1	-0.798	-0.883	45.115	-0.023	-0.023	0.000	0.000	0.000	0.000
55	D	55	ALA	0	-0.005	-0.013	48.213	0.001	0.001	0.000	0.000	0.000	0.000
56	D	56	ARG	1	0.840	0.923	51.233	0.010	0.010	0.000	0.000	0.000	0.000
57	D	57	LEU	0	0.027	0.022	45.338	0.001	0.001	0.000	0.000	0.000	0.000
58	D	58	ALA	0	-0.010	-0.012	47.509	0.000	0.000	0.000	0.000	0.000	0.000
59	D	59	ILE	0	0.002	0.005	48.456	0.000	0.000	0.000	0.000	0.000	0.000
60	D	60	ALA	0	-0.010	0.005	50.152	0.001	0.001	0.000	0.000	0.000	0.000
61	D	61	MET	0	0.005	-0.001	43.585	0.001	0.001	0.000	0.000	0.000	0.000
62	D	62	ALA	0	-0.012	0.009	47.931	0.000	0.000	0.000	0.000	0.000	0.000
63	D	63	GLN	0	-0.007	-0.014	49.551	0.000	0.000	0.000	0.000	0.000	0.000
64	D	64	GLU	-1	-0.881	-0.964	48.877	-0.005	-0.005	0.000	0.000	0.000	0.000
65	D	65	GLY	0	0.011	0.019	49.053	0.001	0.001	0.000	0.000	0.000	0.000
66	D	66	GLY	0	0.006	0.014	45.028	0.000	0.000	0.000	0.000	0.000	0.000
67	D	67	ILE	0	0.014	0.000	42.743	-0.001	-0.001	0.000	0.000	0.000	0.000
68	D	68	GLY	0	0.054	0.024	43.753	0.001	0.001	0.000	0.000	0.000	0.000
69	D	69	ILE	0	-0.059	-0.025	39.516	-0.002	-0.002	0.000	0.000	0.000	0.000
70	D	70	ILE	0	0.022	-0.004	42.468	0.000	0.000	0.000	0.000	0.000	0.000
71	D	71	HIS	0	-0.042	-0.025	41.491	-0.005	-0.005	0.000	0.000	0.000	0.000
72	D	72	LYS	1	0.809	0.876	35.102	0.055	0.055	0.000	0.000	0.000	0.000
73	D	73	ASN	0	-0.085	-0.028	41.183	-0.003	-0.003	0.000	0.000	0.000	0.000
74	D	74	MET	0	-0.006	0.005	42.519	0.003	0.003	0.000	0.000	0.000	0.000
75	D	75	GLY	0	0.049	0.023	44.948	-0.003	-0.003	0.000	0.000	0.000	0.000
76	D	76	ILE	0	0.014	0.004	44.958	0.001	0.001	0.000	0.000	0.000	0.000
77	D	77	GLU	-1	-0.762	-0.861	47.685	-0.025	-0.025	0.000	0.000	0.000	0.000
78	D	78	GLN	0	0.006	0.012	49.268	0.000	0.000	0.000	0.000	0.000	0.000
79	D	79	GLN	0	0.046	0.007	42.498	0.000	0.000	0.000	0.000	0.000	0.000
80	D	80	ALA	0	-0.005	0.001	48.163	0.001	0.001	0.000	0.000	0.000	0.000
81	D	81	ALA	0	-0.014	-0.015	50.543	0.001	0.001	0.000	0.000	0.000	0.000
82	D	82	GLU	-1	-0.777	-0.872	49.503	-0.019	-0.019	0.000	0.000	0.000	0.000
83	D	83	VAL	0	0.008	0.001	48.052	0.001	0.001	0.000	0.000	0.000	0.000
84	D	84	ARG	1	0.820	0.880	50.904	0.026	0.026	0.000	0.000	0.000	0.000
85	D	85	LYS	1	0.814	0.896	53.848	0.020	0.020	0.000	0.000	0.000	0.000
86	D	86	VAL	0	0.005	0.005	50.240	0.001	0.001	0.000	0.000	0.000	0.000
87	D	87	LYS	1	0.725	0.834	50.826	0.025	0.025	0.000	0.000	0.000	0.000
88	D	88	LYS	1	0.912	0.949	54.603	0.020	0.020	0.000	0.000	0.000	0.000
89	D	89	HIS	0	-0.024	0.006	56.379	0.001	0.001	0.000	0.000	0.000	0.000
90	D	205	THR	0	0.012	-0.008	59.792	0.000	0.000	0.000	0.000	0.000	0.000
91	D	206	TYR	0	0.009	0.005	55.025	0.000	0.000	0.000	0.000	0.000	0.000
92	D	207	PRO	0	-0.008	-0.007	56.014	-0.001	-0.001	0.000	0.000	0.000	0.000
93	D	208	LEU	0	0.021	0.014	50.279	0.000	0.000	0.000	0.000	0.000	0.000
94	D	209	ALA	0	-0.016	0.013	51.285	-0.001	-0.001	0.000	0.000	0.000	0.000
95	D	210	SER	0	-0.022	-0.018	47.494	0.000	0.000	0.000	0.000	0.000	0.000
96	D	211	LYS	1	0.898	0.943	50.301	0.013	0.013	0.000	0.000	0.000	0.000
97	D	212	ASP	-1	-0.746	-0.843	51.374	-0.022	-0.022	0.000	0.000	0.000	0.000
98	D	213	GLU	-1	-0.835	-0.922	51.841	-0.023	-0.023	0.000	0.000	0.000	0.000
99	D	214	GLN	0	-0.061	-0.024	55.390	0.001	0.001	0.000	0.000	0.000	0.000
100	D	215	GLY	0	0.004	0.009	56.616	0.001	0.001	0.000	0.000	0.000	0.000
101	D	216	ARG	1	0.834	0.910	53.306	0.024	0.024	0.000	0.000	0.000	0.000
102	D	217	LEU	0	0.002	0.006	52.014	0.000	0.000	0.000	0.000	0.000	0.000
103	D	218	ARG	1	0.795	0.899	47.482	0.023	0.023	0.000	0.000	0.000	0.000
104	D	219	VAL	0	-0.022	-0.023	47.081	0.001	0.001	0.000	0.000	0.000	0.000
105	D	220	GLY	0	0.054	0.013	43.397	-0.002	-0.002	0.000	0.000	0.000	0.000
106	D	221	ALA	0	-0.013	0.000	43.243	0.002	0.002	0.000	0.000	0.000	0.000
107	D	222	ALA	0	-0.002	0.014	38.213	-0.003	-0.003	0.000	0.000	0.000	0.000
108	D	223	VAL	0	0.026	0.012	37.667	0.001	0.001	0.000	0.000	0.000	0.000
109	D	224	GLY	0	0.040	0.027	35.114	-0.002	-0.002	0.000	0.000	0.000	0.000
110	D	225	THR	0	0.008	-0.014	31.649	0.001	0.001	0.000	0.000	0.000	0.000
111	D	226	GLY	0	0.030	0.022	34.783	-0.001	-0.001	0.000	0.000	0.000	0.000
112	D	227	ALA	0	0.031	0.015	36.449	0.002	0.002	0.000	0.000	0.000	0.000
113	D	228	ASP	-1	-0.774	-0.874	39.520	-0.049	-0.049	0.000	0.000	0.000	0.000
114	D	229	THR	0	-0.044	-0.039	37.745	0.002	0.002	0.000	0.000	0.000	0.000
115	D	230	GLY	0	-0.021	-0.010	40.609	0.001	0.001	0.000	0.000	0.000	0.000
116	D	231	GLU	-1	-0.894	-0.949	42.584	-0.038	-0.038	0.000	0.000	0.000	0.000
117	D	232	ARG	1	0.778	0.873	41.522	0.044	0.044	0.000	0.000	0.000	0.000
118	D	233	VAL	0	0.013	-0.002	40.902	0.002	0.002	0.000	0.000	0.000	0.000
119	D	234	ALA	0	0.020	0.022	44.149	0.002	0.002	0.000	0.000	0.000	0.000
120	D	235	ALA	0	0.005	-0.001	47.417	0.002	0.002	0.000	0.000	0.000	0.000
121	D	236	LEU	0	-0.006	-0.009	44.046	0.002	0.002	0.000	0.000	0.000	0.000
122	D	237	VAL	0	0.012	0.002	46.196	0.002	0.002	0.000	0.000	0.000	0.000
123	D	238	ALA	0	-0.028	-0.006	48.827	0.002	0.002	0.000	0.000	0.000	0.000
124	D	239	ALA	0	-0.085	-0.039	50.511	0.002	0.002	0.000	0.000	0.000	0.000
125	D	240	GLY	0	-0.010	-0.004	51.498	0.002	0.002	0.000	0.000	0.000	0.000
126	D	241	VAL	0	-0.064	-0.027	45.728	0.001	0.001	0.000	0.000	0.000	0.000
127	D	242	ASP	-1	-0.741	-0.841	46.618	-0.026	-0.026	0.000	0.000	0.000	0.000
128	D	243	VAL	0	-0.025	-0.017	40.656	-0.002	-0.002	0.000	0.000	0.000	0.000
129	D	244	VAL	0	0.020	0.018	39.695	0.001	0.001	0.000	0.000	0.000	0.000
130	D	245	VAL	0	0.004	-0.008	35.841	-0.003	-0.003	0.000	0.000	0.000	0.000
131	D	246	VAL	0	0.004	0.001	33.392	0.000	0.000	0.000	0.000	0.000	0.000
132	D	247	ASP	-1	-0.821	-0.892	33.188	-0.057	-0.057	0.000	0.000	0.000	0.000
133	D	248	THR	0	-0.018	-0.023	29.283	-0.002	-0.002	0.000	0.000	0.000	0.000
134	D	249	ALA	0	0.026	0.007	26.730	0.002	0.002	0.000	0.000	0.000	0.000
135	D	250	HIS	0	0.004	-0.003	21.296	0.007	0.007	0.000	0.000	0.000	0.000
136	D	251	GLY	0	0.052	0.035	25.681	-0.004	-0.004	0.000	0.000	0.000	0.000
137	D	252	HIS	0	0.017	0.012	20.749	0.014	0.014	0.000	0.000	0.000	0.000
138	D	253	SER	0	-0.020	-0.027	23.031	-0.019	-0.019	0.000	0.000	0.000	0.000
139	D	254	LYS	1	0.929	0.970	25.268	0.139	0.139	0.000	0.000	0.000	0.000
140	D	255	GLY	0	0.032	0.017	27.274	0.008	0.008	0.000	0.000	0.000	0.000
141	D	256	VAL	0	0.002	0.002	28.918	0.009	0.009	0.000	0.000	0.000	0.000
142	D	257	ILE	0	0.004	0.011	25.698	0.007	0.007	0.000	0.000	0.000	0.000
143	D	258	GLU	-1	-0.866	-0.953	30.182	-0.108	-0.108	0.000	0.000	0.000	0.000
144	D	259	ARG	1	0.843	0.945	32.691	0.076	0.076	0.000	0.000	0.000	0.000
145	D	260	VAL	0	0.022	-0.002	33.165	0.006	0.006	0.000	0.000	0.000	0.000
146	D	261	ARG	1	0.930	0.961	30.427	0.106	0.106	0.000	0.000	0.000	0.000
147	D	262	TRP	0	-0.012	-0.002	36.150	0.004	0.004	0.000	0.000	0.000	0.000
148	D	263	VAL	0	-0.006	-0.002	38.417	0.004	0.004	0.000	0.000	0.000	0.000
149	D	264	LYS	1	0.837	0.921	38.990	0.053	0.053	0.000	0.000	0.000	0.000
150	D	265	GLN	0	-0.019	-0.022	39.489	0.002	0.002	0.000	0.000	0.000	0.000
151	D	266	THR	0	-0.078	-0.038	42.064	0.002	0.002	0.000	0.000	0.000	0.000
152	D	267	PHE	0	-0.022	-0.025	43.673	0.003	0.003	0.000	0.000	0.000	0.000
153	D	268	PRO	0	0.033	0.026	44.241	0.000	0.000	0.000	0.000	0.000	0.000
154	D	269	ASP	-1	-0.915	-0.960	45.173	-0.036	-0.036	0.000	0.000	0.000	0.000
155	D	270	VAL	0	-0.072	-0.013	43.427	0.002	0.002	0.000	0.000	0.000	0.000
156	D	271	GLN	0	0.013	0.027	41.701	-0.001	-0.001	0.000	0.000	0.000	0.000
157	D	272	VAL	0	-0.013	-0.012	37.232	0.000	0.000	0.000	0.000	0.000	0.000
158	D	273	ILE	0	0.006	0.007	34.516	-0.001	-0.001	0.000	0.000	0.000	0.000
159	D	274	GLY	0	0.032	0.021	32.393	-0.002	-0.002	0.000	0.000	0.000	0.000
160	D	275	GLY	0	-0.004	0.000	29.572	0.002	0.002	0.000	0.000	0.000	0.000
161	D	276	ASN	0	-0.020	-0.007	27.710	-0.002	-0.002	0.000	0.000	0.000	0.000
162	D	277	ILE	0	-0.013	-0.012	24.921	-0.014	-0.014	0.000	0.000	0.000	0.000
163	D	278	ALA	0	0.019	-0.005	21.578	0.013	0.013	0.000	0.000	0.000	0.000
164	D	279	THR	0	0.030	0.008	18.247	0.006	0.006	0.000	0.000	0.000	0.000
165	D	280	ALA	0	0.108	0.045	20.548	0.001	0.001	0.000	0.000	0.000	0.000
166	D	281	GLU	-1	-0.812	-0.906	20.017	-0.167	-0.167	0.000	0.000	0.000	0.000
167	D	282	ALA	0	-0.015	-0.001	22.145	0.002	0.002	0.000	0.000	0.000	0.000
168	D	283	ALA	0	0.019	0.008	24.154	0.008	0.008	0.000	0.000	0.000	0.000
169	D	284	LYS	1	0.878	0.925	21.915	0.150	0.150	0.000	0.000	0.000	0.000
170	D	285	ALA	0	-0.011	0.001	25.459	0.004	0.004	0.000	0.000	0.000	0.000
171	D	286	LEU	0	-0.027	-0.014	27.445	0.006	0.006	0.000	0.000	0.000	0.000
172	D	287	ALA	0	0.011	0.004	29.968	0.006	0.006	0.000	0.000	0.000	0.000
173	D	288	GLU	-1	-0.889	-0.921	30.117	-0.099	-0.099	0.000	0.000	0.000	0.000
174	D	289	ALA	0	-0.044	-0.025	31.608	0.003	0.003	0.000	0.000	0.000	0.000
175	D	290	GLY	0	0.025	0.011	33.328	0.004	0.004	0.000	0.000	0.000	0.000
176	D	291	ALA	0	-0.042	-0.016	33.697	0.005	0.005	0.000	0.000	0.000	0.000
177	D	292	ASP	-1	-0.763	-0.871	35.684	-0.046	-0.046	0.000	0.000	0.000	0.000
178	D	293	ALA	0	0.028	0.004	34.992	0.004	0.004	0.000	0.000	0.000	0.000
179	D	294	VAL	0	-0.007	0.000	29.428	-0.005	-0.005	0.000	0.000	0.000	0.000
180	D	295	LYS	1	0.795	0.879	31.205	0.055	0.055	0.000	0.000	0.000	0.000
181	D	296	VAL	0	-0.004	-0.007	26.012	-0.010	-0.010	0.000	0.000	0.000	0.000
182	D	297	GLY	0	0.071	0.032	26.685	0.010	0.010	0.000	0.000	0.000	0.000
183	D	298	ILE	0	-0.022	0.012	22.143	-0.001	-0.001	0.000	0.000	0.000	0.000
184	D	299	GLY	0	0.044	0.010	23.347	0.003	0.003	0.000	0.000	0.000	0.000
185	D	300	PRO	0	0.020	0.027	23.601	0.008	0.008	0.000	0.000	0.000	0.000
186	D	301	GLY	0	0.017	0.000	25.674	0.011	0.011	0.000	0.000	0.000	0.000
187	D	302	SER	0	-0.005	-0.024	25.080	-0.006	-0.006	0.000	0.000	0.000	0.000
188	D	303	ILE	0	0.038	0.022	25.036	0.002	0.002	0.000	0.000	0.000	0.000
189	D	304	CYS	0	-0.083	-0.004	25.534	-0.008	-0.008	0.000	0.000	0.000	0.000
190	D	305	THR	0	0.100	0.020	25.486	0.000	0.000	0.000	0.000	0.000	0.000
191	D	306	THR	0	-0.007	0.004	22.267	0.001	0.001	0.000	0.000	0.000	0.000
192	D	307	ARG	1	0.887	0.949	20.829	-0.011	-0.011	0.000	0.000	0.000	0.000
193	D	308	ILE	0	-0.022	-0.011	20.873	-0.003	-0.003	0.000	0.000	0.000	0.000
194	D	309	VAL	0	-0.013	-0.005	22.797	0.001	0.001	0.000	0.000	0.000	0.000
195	D	310	ALA	0	-0.017	-0.008	20.237	-0.008	-0.008	0.000	0.000	0.000	0.000
196	D	311	GLY	0	0.008	0.025	17.126	-0.025	-0.025	0.000	0.000	0.000	0.000
197	D	312	VAL	0	-0.040	-0.024	16.812	-0.012	-0.012	0.000	0.000	0.000	0.000
198	D	313	GLY	0	-0.007	-0.027	18.864	0.020	0.020	0.000	0.000	0.000	0.000
199	D	314	VAL	0	-0.041	-0.007	18.554	-0.006	-0.006	0.000	0.000	0.000	0.000
200	D	315	PRO	0	-0.036	-0.017	19.105	0.000	0.000	0.000	0.000	0.000	0.000
201	D	316	GLN	0	0.050	0.007	22.038	-0.008	-0.008	0.000	0.000	0.000	0.000
202	D	317	ILE	0	-0.005	0.018	24.898	-0.007	-0.007	0.000	0.000	0.000	0.000
203	D	318	SER	0	0.047	0.018	20.057	0.004	0.004	0.000	0.000	0.000	0.000
204	D	319	ALA	0	-0.038	-0.002	22.186	-0.012	-0.012	0.000	0.000	0.000	0.000
205	D	320	ILE	0	-0.028	-0.016	23.194	-0.010	-0.010	0.000	0.000	0.000	0.000
206	D	321	ALA	0	0.070	0.047	23.748	-0.006	-0.006	0.000	0.000	0.000	0.000
207	D	322	ASN	0	-0.073	-0.051	18.576	0.002	0.002	0.000	0.000	0.000	0.000
208	D	323	VAL	0	-0.054	-0.026	22.680	-0.012	-0.012	0.000	0.000	0.000	0.000
209	D	324	ALA	0	0.024	0.006	25.558	-0.003	-0.003	0.000	0.000	0.000	0.000
210	D	325	ALA	0	-0.002	-0.008	24.073	-0.001	-0.001	0.000	0.000	0.000	0.000
211	D	326	ALA	0	-0.073	-0.022	24.121	-0.005	-0.005	0.000	0.000	0.000	0.000
212	D	327	LEU	0	-0.024	-0.009	26.041	-0.006	-0.006	0.000	0.000	0.000	0.000
213	D	328	GLU	-1	-0.784	-0.855	29.552	-0.024	-0.024	0.000	0.000	0.000	0.000
214	D	329	GLY	0	-0.015	-0.004	31.525	-0.004	-0.004	0.000	0.000	0.000	0.000
215	D	330	THR	0	-0.072	-0.059	30.922	-0.001	-0.001	0.000	0.000	0.000	0.000
216	D	331	GLY	0	0.034	0.013	34.145	-0.001	-0.001	0.000	0.000	0.000	0.000
217	D	332	VAL	0	-0.054	-0.014	32.604	0.001	0.001	0.000	0.000	0.000	0.000
218	D	333	PRO	0	-0.007	0.006	33.524	0.000	0.000	0.000	0.000	0.000	0.000
219	D	334	LEU	0	-0.003	0.004	29.063	-0.005	-0.005	0.000	0.000	0.000	0.000
220	D	335	ILE	0	0.001	0.000	32.660	0.006	0.006	0.000	0.000	0.000	0.000
221	D	336	ALA	0	0.028	0.017	30.612	-0.005	-0.005	0.000	0.000	0.000	0.000
222	D	337	ASP	-1	-0.795	-0.899	30.418	-0.035	-0.035	0.000	0.000	0.000	0.000
223	D	338	GLY	0	0.073	0.030	30.019	-0.003	-0.003	0.000	0.000	0.000	0.000
224	D	339	GLY	0	-0.038	-0.037	29.220	0.001	0.001	0.000	0.000	0.000	0.000
225	D	340	ILE	0	-0.014	-0.003	30.115	0.006	0.006	0.000	0.000	0.000	0.000
226	D	341	ARG	1	0.727	0.809	31.264	-0.030	-0.030	0.000	0.000	0.000	0.000
227	D	342	PHE	0	0.011	0.007	34.554	0.000	0.000	0.000	0.000	0.000	0.000
228	D	343	SER	0	0.048	0.027	37.249	-0.001	-0.001	0.000	0.000	0.000	0.000
229	D	344	GLY	0	0.053	0.027	37.169	-0.001	-0.001	0.000	0.000	0.000	0.000
230	D	345	ASP	-1	-0.762	-0.869	33.032	0.024	0.024	0.000	0.000	0.000	0.000
231	D	346	LEU	0	0.003	0.007	33.598	-0.002	-0.002	0.000	0.000	0.000	0.000
232	D	347	ALA	0	0.020	0.006	35.616	-0.002	-0.002	0.000	0.000	0.000	0.000
233	D	348	LYS	1	0.820	0.901	30.807	-0.035	-0.035	0.000	0.000	0.000	0.000
234	D	349	ALA	0	0.008	-0.006	30.976	-0.001	-0.001	0.000	0.000	0.000	0.000
235	D	350	MET	0	-0.045	-0.016	31.875	-0.004	-0.004	0.000	0.000	0.000	0.000
236	D	351	VAL	0	0.053	0.032	31.641	-0.002	-0.002	0.000	0.000	0.000	0.000
237	D	352	ALA	0	-0.056	-0.021	27.769	0.001	0.001	0.000	0.000	0.000	0.000
238	D	353	GLY	0	0.062	0.027	28.422	-0.004	-0.004	0.000	0.000	0.000	0.000
239	D	354	ALA	0	-0.049	-0.017	30.986	-0.006	-0.006	0.000	0.000	0.000	0.000
240	D	355	TYR	0	0.031	0.018	32.685	0.003	0.003	0.000	0.000	0.000	0.000
241	D	356	CYS	0	-0.035	0.004	35.613	0.001	0.001	0.000	0.000	0.000	0.000
242	D	357	VAL	0	-0.004	-0.003	34.402	-0.002	-0.002	0.000	0.000	0.000	0.000
243	D	358	MET	0	-0.031	0.018	34.985	-0.001	-0.001	0.000	0.000	0.000	0.000
244	D	359	MET	0	-0.030	-0.004	35.790	0.002	0.002	0.000	0.000	0.000	0.000
245	D	360	GLY	0	0.084	0.013	37.619	-0.002	-0.002	0.000	0.000	0.000	0.000
246	D	361	SER	0	-0.001	-0.008	36.551	0.001	0.001	0.000	0.000	0.000	0.000
247	D	362	MET	0	-0.037	-0.007	37.965	0.001	0.001	0.000	0.000	0.000	0.000
248	D	363	PHE	0	0.059	0.010	40.731	0.001	0.001	0.000	0.000	0.000	0.000
249	D	364	ALA	0	0.055	0.049	41.921	0.000	0.000	0.000	0.000	0.000	0.000
250	D	365	GLY	0	0.023	0.010	43.825	0.002	0.002	0.000	0.000	0.000	0.000
251	D	366	THR	0	-0.014	-0.017	46.676	0.001	0.001	0.000	0.000	0.000	0.000
252	D	367	GLU	-1	-0.825	-0.874	48.858	-0.007	-0.007	0.000	0.000	0.000	0.000
253	D	368	GLU	-1	-0.807	-0.924	50.442	-0.007	-0.007	0.000	0.000	0.000	0.000
254	D	369	ALA	0	-0.031	-0.003	46.843	-0.002	-0.002	0.000	0.000	0.000	0.000
255	D	370	PRO	0	-0.013	-0.004	46.391	0.001	0.001	0.000	0.000	0.000	0.000
256	D	371	GLY	0	0.024	0.013	49.022	0.001	0.001	0.000	0.000	0.000	0.000
257	D	372	GLU	-1	-0.915	-0.954	50.490	-0.009	-0.009	0.000	0.000	0.000	0.000
258	D	373	ILE	0	-0.031	-0.019	52.548	0.000	0.000	0.000	0.000	0.000	0.000
259	D	374	GLU	-1	-0.880	-0.921	52.645	-0.005	-0.005	0.000	0.000	0.000	0.000
260	D	375	LEU	0	-0.026	-0.018	54.155	0.001	0.001	0.000	0.000	0.000	0.000
261	D	376	PHE	0	0.040	0.013	50.765	0.000	0.000	0.000	0.000	0.000	0.000
262	D	377	GLN	0	-0.019	-0.024	51.855	0.001	0.001	0.000	0.000	0.000	0.000
263	D	378	GLY	0	0.012	0.014	54.854	0.001	0.001	0.000	0.000	0.000	0.000
264	D	379	ARG	1	0.917	0.965	50.396	-0.008	-0.008	0.000	0.000	0.000	0.000
265	D	380	SER	0	0.053	0.026	53.089	0.000	0.000	0.000	0.000	0.000	0.000
266	D	381	TYR	0	-0.034	-0.020	47.606	0.001	0.001	0.000	0.000	0.000	0.000
267	D	382	LYS	1	0.784	0.916	48.516	0.009	0.009	0.000	0.000	0.000	0.000
268	D	383	SER	0	-0.033	-0.024	48.341	0.000	0.000	0.000	0.000	0.000	0.000
269	D	384	TYR	0	0.013	0.009	46.060	-0.001	-0.001	0.000	0.000	0.000	0.000
270	D	423	VAL	0	-0.006	-0.008	42.926	0.001	0.001	0.000	0.000	0.000	0.000
271	D	424	PRO	0	-0.005	-0.008	44.218	0.000	0.000	0.000	0.000	0.000	0.000
272	D	425	TYR	0	-0.035	-0.040	46.949	0.000	0.000	0.000	0.000	0.000	0.000
273	D	426	LYS	1	0.811	0.901	43.274	0.003	0.003	0.000	0.000	0.000	0.000
274	D	427	GLY	0	0.017	0.022	49.249	0.001	0.001	0.000	0.000	0.000	0.000
275	D	428	ALA	0	0.014	0.005	51.081	-0.001	-0.001	0.000	0.000	0.000	0.000
276	D	429	LEU	0	0.028	-0.004	45.668	0.001	0.001	0.000	0.000	0.000	0.000
277	D	430	SER	0	0.030	0.021	48.316	0.001	0.001	0.000	0.000	0.000	0.000
278	D	431	ALA	0	-0.009	0.008	50.063	0.001	0.001	0.000	0.000	0.000	0.000
279	D	432	ILE	0	0.002	-0.003	43.842	0.001	0.001	0.000	0.000	0.000	0.000
280	D	433	VAL	0	0.006	0.006	45.310	0.001	0.001	0.000	0.000	0.000	0.000
281	D	434	HIS	0	0.039	0.019	46.033	0.000	0.000	0.000	0.000	0.000	0.000
282	D	435	GLN	0	-0.017	-0.003	44.663	0.000	0.000	0.000	0.000	0.000	0.000
283	D	436	LEU	0	-0.059	-0.048	40.068	0.002	0.002	0.000	0.000	0.000	0.000
284	D	437	MET	0	0.035	0.022	42.729	0.001	0.001	0.000	0.000	0.000	0.000
285	D	438	GLY	0	0.002	0.006	45.037	0.001	0.001	0.000	0.000	0.000	0.000
286	D	439	GLY	0	-0.022	-0.010	42.435	0.001	0.001	0.000	0.000	0.000	0.000
287	D	440	LEU	0	0.010	0.006	38.988	0.002	0.002	0.000	0.000	0.000	0.000
288	D	441	ARG	1	0.867	0.918	41.612	-0.001	-0.001	0.000	0.000	0.000	0.000
289	D	442	ALA	0	-0.016	-0.005	43.823	0.001	0.001	0.000	0.000	0.000	0.000
290	D	443	ALA	0	-0.016	-0.008	38.873	0.001	0.001	0.000	0.000	0.000	0.000
291	D	444	MET	0	-0.035	-0.022	40.827	0.001	0.001	0.000	0.000	0.000	0.000
292	D	445	GLY	0	0.021	0.021	42.022	0.000	0.000	0.000	0.000	0.000	0.000
293	D	446	TYR	0	-0.023	-0.013	41.276	0.001	0.001	0.000	0.000	0.000	0.000
294	D	447	THR	0	0.000	-0.018	37.427	0.002	0.002	0.000	0.000	0.000	0.000
295	D	448	GLY	0	0.011	0.028	40.325	0.000	0.000	0.000	0.000	0.000	0.000
296	D	449	SER	0	-0.050	-0.029	39.278	-0.001	-0.001	0.000	0.000	0.000	0.000
297	D	450	ALA	0	0.046	0.020	42.242	-0.001	-0.001	0.000	0.000	0.000	0.000
298	D	451	ASP	-1	-0.841	-0.904	42.628	-0.006	-0.006	0.000	0.000	0.000	0.000
299	D	452	ILE	0	0.063	0.018	38.917	0.002	0.002	0.000	0.000	0.000	0.000
300	D	453	GLN	0	0.026	0.021	37.202	-0.001	-0.001	0.000	0.000	0.000	0.000
301	D	454	GLN	0	-0.015	-0.023	38.119	0.002	0.002	0.000	0.000	0.000	0.000
302	D	455	MET	0	-0.032	0.011	36.897	0.002	0.002	0.000	0.000	0.000	0.000
303	D	456	ARG	1	0.751	0.868	32.206	0.022	0.022	0.000	0.000	0.000	0.000
304	D	457	THR	0	-0.082	-0.043	33.256	-0.001	-0.001	0.000	0.000	0.000	0.000
305	D	458	GLN	0	-0.035	-0.004	34.512	0.003	0.003	0.000	0.000	0.000	0.000
306	D	459	PRO	0	0.001	0.002	34.958	0.004	0.004	0.000	0.000	0.000	0.000
307	D	460	GLN	0	0.008	0.009	31.573	0.003	0.003	0.000	0.000	0.000	0.000
308	D	461	PHE	0	-0.008	-0.013	28.466	-0.001	-0.001	0.000	0.000	0.000	0.000
309	D	462	VAL	0	0.019	0.022	29.242	0.004	0.004	0.000	0.000	0.000	0.000
310	D	463	ARG	1	0.754	0.835	19.305	-0.164	-0.164	0.000	0.000	0.000	0.000
311	D	464	ILE	0	-0.026	-0.006	26.815	0.001	0.001	0.000	0.000	0.000	0.000
312	D	465	THR	0	0.030	-0.002	24.855	0.008	0.008	0.000	0.000	0.000	0.000
313	D	466	GLY	0	0.018	0.001	25.901	-0.009	-0.009	0.000	0.000	0.000	0.000
314	D	467	ALA	0	-0.027	-0.001	27.689	-0.005	-0.005	0.000	0.000	0.000	0.000
315	D	468	GLY	0	-0.021	-0.003	30.233	-0.006	-0.006	0.000	0.000	0.000	0.000

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