FMO DATABASE

FMODB ID: K9VR3

Calculation Name: 4AVF-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	315
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4203696.075535
FMO2-HF: Nuclear repulsion	4088099.193922
FMO2-HF: Total energy	-115596.881614
FMO2-MP2: Total energy	-115930.473263

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(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.
2.824	4.392	-0.002	-0.57	-0.997	0.003

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 : 0.025 / q_NPA : 0.004

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	0.959	0.972	3.729	2.261	3.829	-0.002	-0.570	-0.997	0.003
4	D	4	ILE	0	0.010	0.010	5.832	0.275	0.275	0.000	0.000	0.000	0.000
5	D	5	SER	0	-0.033	-0.007	8.314	0.083	0.083	0.000	0.000	0.000	0.000
6	D	6	GLN	0	0.036	0.003	10.952	0.035	0.035	0.000	0.000	0.000	0.000
7	D	7	GLU	-1	-0.814	-0.870	13.164	0.142	0.142	0.000	0.000	0.000	0.000
8	D	8	ALA	0	-0.040	-0.018	15.300	-0.023	-0.023	0.000	0.000	0.000	0.000
9	D	9	LEU	0	0.027	0.011	18.248	0.012	0.012	0.000	0.000	0.000	0.000
10	D	10	THR	0	-0.046	-0.045	21.769	-0.022	-0.022	0.000	0.000	0.000	0.000
11	D	11	PHE	0	0.035	-0.004	24.840	0.007	0.007	0.000	0.000	0.000	0.000
12	D	12	ASP	-1	-0.898	-0.958	27.868	0.008	0.008	0.000	0.000	0.000	0.000
13	D	13	ASP	-1	-0.832	-0.894	23.225	0.040	0.040	0.000	0.000	0.000	0.000
14	D	14	VAL	0	-0.044	-0.019	25.883	0.008	0.008	0.000	0.000	0.000	0.000
15	D	15	LEU	0	-0.028	-0.022	28.397	-0.005	-0.005	0.000	0.000	0.000	0.000
16	D	16	LEU	0	0.011	0.008	31.805	0.002	0.002	0.000	0.000	0.000	0.000
17	D	17	ILE	0	-0.037	-0.006	31.884	0.002	0.002	0.000	0.000	0.000	0.000
18	D	18	PRO	0	-0.034	-0.021	35.711	-0.003	-0.003	0.000	0.000	0.000	0.000
19	D	19	GLY	0	0.036	0.013	39.084	0.002	0.002	0.000	0.000	0.000	0.000
20	D	20	TYR	0	-0.082	-0.034	40.814	0.000	0.000	0.000	0.000	0.000	0.000
21	D	21	SER	0	0.012	-0.007	44.302	-0.002	-0.002	0.000	0.000	0.000	0.000
22	D	22	GLU	-1	-0.902	-0.952	46.306	0.002	0.002	0.000	0.000	0.000	0.000
23	D	23	VAL	0	-0.029	-0.004	47.986	-0.001	-0.001	0.000	0.000	0.000	0.000
24	D	24	LEU	0	0.009	0.001	48.294	0.000	0.000	0.000	0.000	0.000	0.000
25	D	25	PRO	0	0.074	0.025	47.086	-0.001	-0.001	0.000	0.000	0.000	0.000
26	D	26	LYS	1	0.840	0.912	48.415	0.003	0.003	0.000	0.000	0.000	0.000
27	D	27	ASP	-1	-0.863	-0.931	50.941	-0.006	-0.006	0.000	0.000	0.000	0.000
28	D	28	VAL	0	-0.020	0.023	45.450	-0.001	-0.001	0.000	0.000	0.000	0.000
29	D	29	SER	0	-0.027	-0.020	46.844	-0.001	-0.001	0.000	0.000	0.000	0.000
30	D	30	LEU	0	0.000	-0.025	43.661	0.000	0.000	0.000	0.000	0.000	0.000
31	D	31	LYS	1	0.962	0.992	44.036	0.017	0.017	0.000	0.000	0.000	0.000
32	D	32	THR	0	-0.007	-0.013	39.353	0.000	0.000	0.000	0.000	0.000	0.000
33	D	33	ARG	1	0.911	0.966	39.869	0.033	0.033	0.000	0.000	0.000	0.000
34	D	34	LEU	0	-0.019	-0.001	39.135	-0.001	-0.001	0.000	0.000	0.000	0.000
35	D	35	THR	0	-0.006	-0.048	38.329	-0.003	-0.003	0.000	0.000	0.000	0.000
36	D	36	ARG	1	0.917	0.947	36.383	0.059	0.059	0.000	0.000	0.000	0.000
37	D	37	GLY	0	-0.019	-0.005	40.861	0.003	0.003	0.000	0.000	0.000	0.000
38	D	38	ILE	0	-0.051	-0.005	43.226	0.002	0.002	0.000	0.000	0.000	0.000
39	D	39	GLU	-1	-0.947	-0.974	43.285	-0.027	-0.027	0.000	0.000	0.000	0.000
40	D	40	LEU	0	-0.042	-0.018	41.858	0.000	0.000	0.000	0.000	0.000	0.000
41	D	41	ASN	0	-0.036	-0.045	45.485	0.001	0.001	0.000	0.000	0.000	0.000
42	D	42	ILE	0	0.013	0.007	44.848	0.002	0.002	0.000	0.000	0.000	0.000
43	D	43	PRO	0	0.024	0.014	39.314	-0.002	-0.002	0.000	0.000	0.000	0.000
44	D	44	LEU	0	-0.016	-0.018	39.669	-0.001	-0.001	0.000	0.000	0.000	0.000
45	D	45	VAL	0	0.021	0.006	38.953	0.000	0.000	0.000	0.000	0.000	0.000
46	D	46	SER	0	0.010	-0.004	40.007	0.000	0.000	0.000	0.000	0.000	0.000
47	D	47	ALA	0	0.026	-0.010	37.372	-0.002	-0.002	0.000	0.000	0.000	0.000
48	D	48	ALA	0	0.029	0.037	38.047	0.003	0.003	0.000	0.000	0.000	0.000
49	D	49	MET	0	-0.068	-0.045	37.240	-0.003	-0.003	0.000	0.000	0.000	0.000
50	D	50	ASP	-1	-0.808	-0.917	39.821	-0.044	-0.044	0.000	0.000	0.000	0.000
51	D	51	THR	0	0.006	0.017	40.937	0.002	0.002	0.000	0.000	0.000	0.000
52	D	52	VAL	0	-0.073	-0.048	40.653	0.002	0.002	0.000	0.000	0.000	0.000
53	D	53	THR	0	0.029	0.003	42.562	0.003	0.003	0.000	0.000	0.000	0.000
54	D	54	GLU	-1	-0.819	-0.894	44.990	-0.037	-0.037	0.000	0.000	0.000	0.000
55	D	55	ALA	0	-0.008	-0.012	47.895	0.001	0.001	0.000	0.000	0.000	0.000
56	D	56	ARG	1	0.900	0.958	50.956	0.022	0.022	0.000	0.000	0.000	0.000
57	D	57	LEU	0	0.015	0.012	45.568	0.001	0.001	0.000	0.000	0.000	0.000
58	D	58	ALA	0	0.003	-0.008	47.603	0.000	0.000	0.000	0.000	0.000	0.000
59	D	59	ILE	0	0.000	0.012	48.702	0.000	0.000	0.000	0.000	0.000	0.000
60	D	60	ALA	0	-0.019	-0.008	50.616	0.001	0.001	0.000	0.000	0.000	0.000
61	D	61	MET	0	-0.003	-0.001	43.917	0.001	0.001	0.000	0.000	0.000	0.000
62	D	62	ALA	0	-0.005	0.012	48.264	0.001	0.001	0.000	0.000	0.000	0.000
63	D	63	GLN	0	-0.035	-0.026	49.870	0.001	0.001	0.000	0.000	0.000	0.000
64	D	64	GLU	-1	-0.898	-0.960	48.777	-0.017	-0.017	0.000	0.000	0.000	0.000
65	D	65	GLY	0	-0.009	0.018	48.989	0.001	0.001	0.000	0.000	0.000	0.000
66	D	66	GLY	0	0.000	0.008	45.150	-0.001	-0.001	0.000	0.000	0.000	0.000
67	D	67	ILE	0	0.008	0.001	42.829	0.000	0.000	0.000	0.000	0.000	0.000
68	D	68	GLY	0	0.074	0.034	43.735	0.000	0.000	0.000	0.000	0.000	0.000
69	D	69	ILE	0	-0.066	-0.023	39.528	-0.001	-0.001	0.000	0.000	0.000	0.000
70	D	70	ILE	0	0.027	0.005	42.346	-0.001	-0.001	0.000	0.000	0.000	0.000
71	D	71	HIS	0	-0.024	-0.016	40.915	-0.006	-0.006	0.000	0.000	0.000	0.000
72	D	72	LYS	1	0.955	0.954	34.803	0.077	0.077	0.000	0.000	0.000	0.000
73	D	73	ASN	0	-0.106	-0.037	40.454	-0.003	-0.003	0.000	0.000	0.000	0.000
74	D	74	MET	0	0.017	0.020	41.993	0.003	0.003	0.000	0.000	0.000	0.000
75	D	75	GLY	0	0.046	0.018	44.748	-0.003	-0.003	0.000	0.000	0.000	0.000
76	D	76	ILE	0	0.028	0.007	45.000	0.001	0.001	0.000	0.000	0.000	0.000
77	D	77	GLU	-1	-0.811	-0.917	47.367	-0.034	-0.034	0.000	0.000	0.000	0.000
78	D	78	GLN	0	0.024	0.014	49.029	0.000	0.000	0.000	0.000	0.000	0.000
79	D	79	GLN	0	0.038	0.019	42.463	0.000	0.000	0.000	0.000	0.000	0.000
80	D	80	ALA	0	0.013	0.007	47.968	0.001	0.001	0.000	0.000	0.000	0.000
81	D	81	ALA	0	-0.033	-0.019	50.216	0.002	0.002	0.000	0.000	0.000	0.000
82	D	82	GLU	-1	-0.778	-0.878	49.048	-0.030	-0.030	0.000	0.000	0.000	0.000
83	D	83	VAL	0	0.021	0.006	47.825	0.001	0.001	0.000	0.000	0.000	0.000
84	D	84	ARG	1	0.884	0.932	50.540	0.034	0.034	0.000	0.000	0.000	0.000
85	D	85	LYS	1	0.823	0.899	53.753	0.030	0.030	0.000	0.000	0.000	0.000
86	D	86	VAL	0	-0.021	0.006	50.294	0.001	0.001	0.000	0.000	0.000	0.000
87	D	87	LYS	1	0.733	0.841	51.088	0.033	0.033	0.000	0.000	0.000	0.000
88	D	88	LYS	1	0.917	0.953	54.845	0.027	0.027	0.000	0.000	0.000	0.000
89	D	89	HIS	0	0.002	0.028	56.850	0.001	0.001	0.000	0.000	0.000	0.000
90	D	205	THR	0	0.020	-0.006	60.255	0.000	0.000	0.000	0.000	0.000	0.000
91	D	206	TYR	0	0.004	-0.001	55.527	0.000	0.000	0.000	0.000	0.000	0.000
92	D	207	PRO	0	-0.008	0.000	56.068	-0.001	-0.001	0.000	0.000	0.000	0.000
93	D	208	LEU	0	0.002	-0.004	50.473	0.000	0.000	0.000	0.000	0.000	0.000
94	D	209	ALA	0	0.004	0.023	51.479	-0.001	-0.001	0.000	0.000	0.000	0.000
95	D	210	SER	0	-0.029	-0.029	47.742	0.001	0.001	0.000	0.000	0.000	0.000
96	D	211	LYS	1	0.928	0.957	50.567	0.020	0.020	0.000	0.000	0.000	0.000
97	D	212	ASP	-1	-0.777	-0.876	51.652	-0.028	-0.028	0.000	0.000	0.000	0.000
98	D	213	GLU	-1	-0.900	-0.965	52.651	-0.027	-0.027	0.000	0.000	0.000	0.000
99	D	214	GLN	0	-0.067	-0.027	55.207	0.002	0.002	0.000	0.000	0.000	0.000
100	D	215	GLY	0	-0.021	-0.002	56.491	0.001	0.001	0.000	0.000	0.000	0.000
101	D	216	ARG	1	0.852	0.928	53.962	0.029	0.029	0.000	0.000	0.000	0.000
102	D	217	LEU	0	0.004	0.007	52.491	-0.001	-0.001	0.000	0.000	0.000	0.000
103	D	218	ARG	1	0.891	0.953	47.783	0.031	0.031	0.000	0.000	0.000	0.000
104	D	219	VAL	0	-0.025	-0.013	47.049	0.001	0.001	0.000	0.000	0.000	0.000
105	D	220	GLY	0	0.050	0.018	43.434	-0.001	-0.001	0.000	0.000	0.000	0.000
106	D	221	ALA	0	-0.013	-0.007	42.902	0.002	0.002	0.000	0.000	0.000	0.000
107	D	222	ALA	0	0.006	0.019	38.000	-0.002	-0.002	0.000	0.000	0.000	0.000
108	D	223	VAL	0	0.033	0.014	37.596	0.002	0.002	0.000	0.000	0.000	0.000
109	D	224	GLY	0	-0.067	-0.030	34.941	-0.003	-0.003	0.000	0.000	0.000	0.000
110	D	225	THR	0	0.019	-0.002	31.324	0.002	0.002	0.000	0.000	0.000	0.000
111	D	226	GLY	0	0.005	0.017	34.565	-0.002	-0.002	0.000	0.000	0.000	0.000
112	D	227	ALA	0	0.028	0.005	36.348	0.002	0.002	0.000	0.000	0.000	0.000
113	D	228	ASP	-1	-0.827	-0.899	39.156	-0.060	-0.060	0.000	0.000	0.000	0.000
114	D	229	THR	0	-0.056	-0.042	37.674	0.002	0.002	0.000	0.000	0.000	0.000
115	D	230	GLY	0	-0.019	-0.013	40.366	0.002	0.002	0.000	0.000	0.000	0.000
116	D	231	GLU	-1	-0.897	-0.947	42.470	-0.046	-0.046	0.000	0.000	0.000	0.000
117	D	232	ARG	1	0.855	0.920	41.393	0.056	0.056	0.000	0.000	0.000	0.000
118	D	233	VAL	0	-0.013	-0.017	40.726	0.002	0.002	0.000	0.000	0.000	0.000
119	D	234	ALA	0	0.025	0.024	43.898	0.002	0.002	0.000	0.000	0.000	0.000
120	D	235	ALA	0	0.007	0.006	47.296	0.002	0.002	0.000	0.000	0.000	0.000
121	D	236	LEU	0	-0.026	-0.025	43.714	0.002	0.002	0.000	0.000	0.000	0.000
122	D	237	VAL	0	0.017	0.007	45.853	0.002	0.002	0.000	0.000	0.000	0.000
123	D	238	ALA	0	-0.018	-0.002	48.455	0.002	0.002	0.000	0.000	0.000	0.000
124	D	239	ALA	0	-0.101	-0.049	50.637	0.002	0.002	0.000	0.000	0.000	0.000
125	D	240	GLY	0	-0.018	-0.011	51.377	0.002	0.002	0.000	0.000	0.000	0.000
126	D	241	VAL	0	-0.064	-0.019	45.455	0.001	0.001	0.000	0.000	0.000	0.000
127	D	242	ASP	-1	-0.733	-0.854	46.902	-0.034	-0.034	0.000	0.000	0.000	0.000
128	D	243	VAL	0	-0.020	-0.015	40.731	-0.001	-0.001	0.000	0.000	0.000	0.000
129	D	244	VAL	0	0.017	0.013	39.571	0.000	0.000	0.000	0.000	0.000	0.000
130	D	245	VAL	0	0.004	-0.007	35.878	-0.002	-0.002	0.000	0.000	0.000	0.000
131	D	246	VAL	0	-0.012	-0.016	33.517	0.000	0.000	0.000	0.000	0.000	0.000
132	D	247	ASP	-1	-0.846	-0.917	33.018	-0.081	-0.081	0.000	0.000	0.000	0.000
133	D	248	THR	0	-0.071	-0.051	29.215	-0.002	-0.002	0.000	0.000	0.000	0.000
134	D	249	ALA	0	0.021	0.006	26.439	-0.001	-0.001	0.000	0.000	0.000	0.000
135	D	250	HIS	0	0.019	-0.004	20.790	0.005	0.005	0.000	0.000	0.000	0.000
136	D	251	GLY	0	0.057	0.031	25.524	0.000	0.000	0.000	0.000	0.000	0.000
137	D	252	HIS	0	-0.013	0.005	20.088	0.017	0.017	0.000	0.000	0.000	0.000
138	D	253	SER	0	-0.014	-0.017	22.841	-0.017	-0.017	0.000	0.000	0.000	0.000
139	D	254	LYS	1	0.998	0.997	25.146	0.143	0.143	0.000	0.000	0.000	0.000
140	D	255	GLY	0	0.017	0.005	27.239	0.009	0.009	0.000	0.000	0.000	0.000
141	D	256	VAL	0	0.014	0.013	28.841	0.010	0.010	0.000	0.000	0.000	0.000
142	D	257	ILE	0	0.020	0.018	25.783	0.009	0.009	0.000	0.000	0.000	0.000
143	D	258	GLU	-1	-0.928	-0.976	30.183	-0.105	-0.105	0.000	0.000	0.000	0.000
144	D	259	ARG	1	0.898	0.965	32.678	0.084	0.084	0.000	0.000	0.000	0.000
145	D	260	VAL	0	0.021	0.003	32.724	0.006	0.006	0.000	0.000	0.000	0.000
146	D	261	ARG	1	1.004	1.015	30.467	0.105	0.105	0.000	0.000	0.000	0.000
147	D	262	TRP	0	-0.003	-0.007	35.944	0.004	0.004	0.000	0.000	0.000	0.000
148	D	263	VAL	0	0.003	0.002	38.338	0.004	0.004	0.000	0.000	0.000	0.000
149	D	264	LYS	1	0.856	0.928	38.626	0.059	0.059	0.000	0.000	0.000	0.000
150	D	265	GLN	0	-0.034	-0.024	39.228	0.002	0.002	0.000	0.000	0.000	0.000
151	D	266	THR	0	-0.057	-0.028	41.876	0.003	0.003	0.000	0.000	0.000	0.000
152	D	267	PHE	0	-0.041	-0.036	43.652	0.003	0.003	0.000	0.000	0.000	0.000
153	D	268	PRO	0	0.025	0.016	44.187	-0.001	-0.001	0.000	0.000	0.000	0.000
154	D	269	ASP	-1	-0.904	-0.941	45.265	-0.038	-0.038	0.000	0.000	0.000	0.000
155	D	270	VAL	0	-0.099	-0.026	43.186	0.001	0.001	0.000	0.000	0.000	0.000
156	D	271	GLN	0	0.031	0.027	41.889	-0.002	-0.002	0.000	0.000	0.000	0.000
157	D	272	VAL	0	-0.001	-0.006	36.988	-0.001	-0.001	0.000	0.000	0.000	0.000
158	D	273	ILE	0	-0.004	0.000	34.864	-0.001	-0.001	0.000	0.000	0.000	0.000
159	D	274	GLY	0	0.026	0.020	32.383	-0.001	-0.001	0.000	0.000	0.000	0.000
160	D	275	GLY	0	-0.003	0.005	29.552	0.001	0.001	0.000	0.000	0.000	0.000
161	D	276	ASN	0	-0.010	-0.001	27.910	0.002	0.002	0.000	0.000	0.000	0.000
162	D	277	ILE	0	-0.017	-0.010	25.036	-0.015	-0.015	0.000	0.000	0.000	0.000
163	D	278	ALA	0	0.024	-0.003	21.720	0.012	0.012	0.000	0.000	0.000	0.000
164	D	279	THR	0	0.020	0.010	18.574	0.003	0.003	0.000	0.000	0.000	0.000
165	D	280	ALA	0	0.096	0.039	20.680	0.007	0.007	0.000	0.000	0.000	0.000
166	D	281	GLU	-1	-0.951	-0.984	19.605	-0.181	-0.181	0.000	0.000	0.000	0.000
167	D	282	ALA	0	0.015	0.012	22.008	0.006	0.006	0.000	0.000	0.000	0.000
168	D	283	ALA	0	0.003	-0.005	23.876	0.011	0.011	0.000	0.000	0.000	0.000
169	D	284	LYS	1	0.970	0.984	23.733	0.120	0.120	0.000	0.000	0.000	0.000
170	D	285	ALA	0	0.039	0.030	24.968	0.007	0.007	0.000	0.000	0.000	0.000
171	D	286	LEU	0	-0.029	-0.023	26.950	0.008	0.008	0.000	0.000	0.000	0.000
172	D	287	ALA	0	0.001	-0.001	29.772	0.007	0.007	0.000	0.000	0.000	0.000
173	D	288	GLU	-1	-0.977	-0.986	29.552	-0.092	-0.092	0.000	0.000	0.000	0.000
174	D	289	ALA	0	-0.048	-0.020	31.086	0.004	0.004	0.000	0.000	0.000	0.000
175	D	290	GLY	0	0.015	0.005	32.811	0.004	0.004	0.000	0.000	0.000	0.000
176	D	291	ALA	0	-0.058	-0.024	33.381	0.005	0.005	0.000	0.000	0.000	0.000
177	D	292	ASP	-1	-0.799	-0.878	35.276	-0.054	-0.054	0.000	0.000	0.000	0.000
178	D	293	ALA	0	0.045	-0.003	35.034	0.005	0.005	0.000	0.000	0.000	0.000
179	D	294	VAL	0	-0.015	0.012	29.379	-0.005	-0.005	0.000	0.000	0.000	0.000
180	D	295	LYS	1	0.800	0.888	31.424	0.081	0.081	0.000	0.000	0.000	0.000
181	D	296	VAL	0	0.011	-0.004	26.028	-0.011	-0.011	0.000	0.000	0.000	0.000
182	D	297	GLY	0	0.057	0.035	26.713	0.010	0.010	0.000	0.000	0.000	0.000
183	D	298	ILE	0	-0.004	0.008	22.202	-0.003	-0.003	0.000	0.000	0.000	0.000
184	D	299	GLY	0	0.014	-0.002	23.345	-0.004	-0.004	0.000	0.000	0.000	0.000
185	D	300	PRO	0	0.025	0.029	23.712	0.004	0.004	0.000	0.000	0.000	0.000
186	D	301	GLY	0	0.011	0.006	26.000	0.010	0.010	0.000	0.000	0.000	0.000
187	D	302	SER	0	-0.004	-0.025	25.256	-0.009	-0.009	0.000	0.000	0.000	0.000
188	D	303	ILE	0	0.035	0.021	25.307	-0.005	-0.005	0.000	0.000	0.000	0.000
189	D	304	CYS	0	-0.058	0.013	25.422	-0.007	-0.007	0.000	0.000	0.000	0.000
190	D	305	THR	0	0.111	0.028	25.935	-0.002	-0.002	0.000	0.000	0.000	0.000
191	D	306	THR	0	-0.001	0.001	22.140	-0.001	-0.001	0.000	0.000	0.000	0.000
192	D	307	ARG	1	0.884	0.929	21.204	0.056	0.056	0.000	0.000	0.000	0.000
193	D	308	ILE	0	-0.021	0.005	20.947	-0.010	-0.010	0.000	0.000	0.000	0.000
194	D	309	VAL	0	-0.022	-0.011	22.178	-0.005	-0.005	0.000	0.000	0.000	0.000
195	D	310	ALA	0	-0.007	-0.009	19.977	-0.010	-0.010	0.000	0.000	0.000	0.000
196	D	311	GLY	0	0.010	0.026	17.321	-0.033	-0.033	0.000	0.000	0.000	0.000
197	D	312	VAL	0	-0.046	-0.017	16.896	-0.023	-0.023	0.000	0.000	0.000	0.000
198	D	313	GLY	0	-0.007	-0.033	18.590	0.032	0.032	0.000	0.000	0.000	0.000
199	D	314	VAL	0	-0.049	-0.011	18.394	-0.018	-0.018	0.000	0.000	0.000	0.000
200	D	315	PRO	0	-0.028	-0.008	19.143	0.007	0.007	0.000	0.000	0.000	0.000
201	D	316	GLN	0	0.072	0.010	22.197	-0.009	-0.009	0.000	0.000	0.000	0.000
202	D	317	ILE	0	0.002	0.023	24.634	-0.003	-0.003	0.000	0.000	0.000	0.000
203	D	318	SER	0	0.039	0.019	20.133	0.004	0.004	0.000	0.000	0.000	0.000
204	D	319	ALA	0	-0.015	0.004	22.233	-0.009	-0.009	0.000	0.000	0.000	0.000
205	D	320	ILE	0	-0.031	-0.014	23.065	-0.006	-0.006	0.000	0.000	0.000	0.000
206	D	321	ALA	0	0.067	0.044	23.836	-0.002	-0.002	0.000	0.000	0.000	0.000
207	D	322	ASN	0	-0.073	-0.047	18.683	0.009	0.009	0.000	0.000	0.000	0.000
208	D	323	VAL	0	-0.044	-0.028	22.854	-0.006	-0.006	0.000	0.000	0.000	0.000
209	D	324	ALA	0	-0.007	-0.010	25.585	0.001	0.001	0.000	0.000	0.000	0.000
210	D	325	ALA	0	0.014	0.014	24.369	0.002	0.002	0.000	0.000	0.000	0.000
211	D	326	ALA	0	-0.088	-0.040	24.200	-0.002	-0.002	0.000	0.000	0.000	0.000
212	D	327	LEU	0	-0.014	-0.006	26.027	-0.003	-0.003	0.000	0.000	0.000	0.000
213	D	328	GLU	-1	-0.882	-0.898	29.324	-0.031	-0.031	0.000	0.000	0.000	0.000
214	D	329	GLY	0	-0.004	0.000	31.251	-0.002	-0.002	0.000	0.000	0.000	0.000
215	D	330	THR	0	-0.060	-0.059	31.327	-0.001	-0.001	0.000	0.000	0.000	0.000
216	D	331	GLY	0	-0.005	-0.012	34.409	0.000	0.000	0.000	0.000	0.000	0.000
217	D	332	VAL	0	-0.047	-0.012	33.184	0.002	0.002	0.000	0.000	0.000	0.000
218	D	333	PRO	0	-0.025	0.004	33.694	-0.001	-0.001	0.000	0.000	0.000	0.000
219	D	334	LEU	0	0.006	0.013	28.944	-0.006	-0.006	0.000	0.000	0.000	0.000
220	D	335	ILE	0	0.003	-0.003	32.636	0.006	0.006	0.000	0.000	0.000	0.000
221	D	336	ALA	0	0.002	0.001	30.810	-0.007	-0.007	0.000	0.000	0.000	0.000
222	D	337	ASP	-1	-0.820	-0.916	30.738	-0.061	-0.061	0.000	0.000	0.000	0.000
223	D	338	GLY	0	0.056	0.011	30.358	-0.007	-0.007	0.000	0.000	0.000	0.000
224	D	339	GLY	0	-0.055	-0.048	29.569	0.001	0.001	0.000	0.000	0.000	0.000
225	D	340	ILE	0	-0.006	0.016	30.540	0.005	0.005	0.000	0.000	0.000	0.000
226	D	341	ARG	1	0.873	0.939	31.817	0.007	0.007	0.000	0.000	0.000	0.000
227	D	342	PHE	0	0.006	0.002	35.030	0.001	0.001	0.000	0.000	0.000	0.000
228	D	343	SER	0	0.046	0.017	37.086	-0.001	-0.001	0.000	0.000	0.000	0.000
229	D	344	GLY	0	0.028	0.011	36.970	-0.001	-0.001	0.000	0.000	0.000	0.000
230	D	345	ASP	-1	-0.789	-0.909	32.886	-0.010	-0.010	0.000	0.000	0.000	0.000
231	D	346	LEU	0	-0.022	-0.002	33.595	-0.003	-0.003	0.000	0.000	0.000	0.000
232	D	347	ALA	0	0.030	0.010	35.603	-0.002	-0.002	0.000	0.000	0.000	0.000
233	D	348	LYS	1	0.889	0.950	30.876	-0.007	-0.007	0.000	0.000	0.000	0.000
234	D	349	ALA	0	0.011	-0.001	30.852	-0.001	-0.001	0.000	0.000	0.000	0.000
235	D	350	MET	0	-0.053	-0.019	31.776	-0.004	-0.004	0.000	0.000	0.000	0.000
236	D	351	VAL	0	0.034	0.024	31.674	-0.002	-0.002	0.000	0.000	0.000	0.000
237	D	352	ALA	0	-0.045	-0.012	27.671	0.001	0.001	0.000	0.000	0.000	0.000
238	D	353	GLY	0	0.083	0.035	28.595	-0.005	-0.005	0.000	0.000	0.000	0.000
239	D	354	ALA	0	-0.040	-0.015	31.085	-0.004	-0.004	0.000	0.000	0.000	0.000
240	D	355	TYR	0	0.014	0.010	32.719	0.004	0.004	0.000	0.000	0.000	0.000
241	D	356	CYS	0	-0.018	-0.002	35.635	0.003	0.003	0.000	0.000	0.000	0.000
242	D	357	VAL	0	0.023	0.016	34.411	-0.004	-0.004	0.000	0.000	0.000	0.000
243	D	358	MET	0	-0.034	0.012	35.171	0.000	0.000	0.000	0.000	0.000	0.000
244	D	359	MET	0	-0.022	-0.001	35.824	-0.001	-0.001	0.000	0.000	0.000	0.000
245	D	360	GLY	0	0.074	0.015	37.515	-0.001	-0.001	0.000	0.000	0.000	0.000
246	D	361	SER	0	-0.002	-0.006	37.233	0.003	0.003	0.000	0.000	0.000	0.000
247	D	362	MET	0	-0.032	-0.007	38.225	0.002	0.002	0.000	0.000	0.000	0.000
248	D	363	PHE	0	0.043	0.004	40.853	0.002	0.002	0.000	0.000	0.000	0.000
249	D	364	ALA	0	0.057	0.050	42.308	0.001	0.001	0.000	0.000	0.000	0.000
250	D	365	GLY	0	0.007	-0.005	44.128	0.002	0.002	0.000	0.000	0.000	0.000
251	D	366	THR	0	-0.005	0.001	46.788	0.002	0.002	0.000	0.000	0.000	0.000
252	D	367	GLU	-1	-0.810	-0.891	49.102	-0.019	-0.019	0.000	0.000	0.000	0.000
253	D	368	GLU	-1	-0.867	-0.956	50.499	-0.021	-0.021	0.000	0.000	0.000	0.000
254	D	369	ALA	0	-0.042	-0.001	46.689	-0.001	-0.001	0.000	0.000	0.000	0.000
255	D	370	PRO	0	0.012	0.017	46.243	0.002	0.002	0.000	0.000	0.000	0.000
256	D	371	GLY	0	0.009	0.002	48.710	0.000	0.000	0.000	0.000	0.000	0.000
257	D	372	GLU	-1	-0.923	-0.954	50.377	-0.021	-0.021	0.000	0.000	0.000	0.000
258	D	373	ILE	0	-0.043	-0.028	52.829	0.000	0.000	0.000	0.000	0.000	0.000
259	D	374	GLU	-1	-0.861	-0.909	52.984	-0.020	-0.020	0.000	0.000	0.000	0.000
260	D	375	LEU	0	-0.048	-0.023	54.096	0.000	0.000	0.000	0.000	0.000	0.000
261	D	376	PHE	0	0.038	0.003	50.301	0.000	0.000	0.000	0.000	0.000	0.000
262	D	377	GLN	0	-0.017	-0.022	52.186	0.000	0.000	0.000	0.000	0.000	0.000
263	D	378	GLY	0	0.006	0.009	54.943	0.001	0.001	0.000	0.000	0.000	0.000
264	D	379	ARG	1	0.938	0.976	50.416	0.009	0.009	0.000	0.000	0.000	0.000
265	D	380	SER	0	0.028	0.019	53.091	0.000	0.000	0.000	0.000	0.000	0.000
266	D	381	TYR	0	-0.027	-0.020	47.356	0.000	0.000	0.000	0.000	0.000	0.000
267	D	382	LYS	1	0.780	0.911	48.389	0.024	0.024	0.000	0.000	0.000	0.000
268	D	383	SER	0	-0.047	-0.027	48.596	-0.001	-0.001	0.000	0.000	0.000	0.000
269	D	384	TYR	0	0.014	0.002	45.188	0.000	0.000	0.000	0.000	0.000	0.000
270	D	423	VAL	0	0.001	-0.009	42.981	0.000	0.000	0.000	0.000	0.000	0.000
271	D	424	PRO	0	-0.013	-0.008	44.338	0.001	0.001	0.000	0.000	0.000	0.000
272	D	425	TYR	0	-0.029	-0.035	47.357	-0.001	-0.001	0.000	0.000	0.000	0.000
273	D	426	LYS	1	0.840	0.910	43.228	0.024	0.024	0.000	0.000	0.000	0.000
274	D	427	GLY	0	0.023	0.026	49.243	0.001	0.001	0.000	0.000	0.000	0.000
275	D	428	ALA	0	0.023	0.008	51.241	-0.001	-0.001	0.000	0.000	0.000	0.000
276	D	429	LEU	0	0.032	0.001	46.121	0.001	0.001	0.000	0.000	0.000	0.000
277	D	430	SER	0	0.034	0.016	48.662	0.000	0.000	0.000	0.000	0.000	0.000
278	D	431	ALA	0	-0.003	0.008	50.399	0.001	0.001	0.000	0.000	0.000	0.000
279	D	432	ILE	0	0.002	0.000	44.177	0.001	0.001	0.000	0.000	0.000	0.000
280	D	433	VAL	0	0.018	0.005	45.517	0.000	0.000	0.000	0.000	0.000	0.000
281	D	434	HIS	0	0.018	0.014	46.307	0.000	0.000	0.000	0.000	0.000	0.000
282	D	435	GLN	0	-0.002	0.004	44.522	0.000	0.000	0.000	0.000	0.000	0.000
283	D	436	LEU	0	-0.058	-0.045	40.284	0.001	0.001	0.000	0.000	0.000	0.000
284	D	437	MET	0	0.021	0.013	42.761	0.000	0.000	0.000	0.000	0.000	0.000
285	D	438	GLY	0	-0.010	0.006	45.018	0.001	0.001	0.000	0.000	0.000	0.000
286	D	439	GLY	0	-0.021	-0.010	42.401	0.002	0.002	0.000	0.000	0.000	0.000
287	D	440	LEU	0	0.019	0.011	39.063	0.001	0.001	0.000	0.000	0.000	0.000
288	D	441	ARG	1	0.901	0.943	41.677	0.011	0.011	0.000	0.000	0.000	0.000
289	D	442	ALA	0	-0.006	-0.002	43.711	0.001	0.001	0.000	0.000	0.000	0.000
290	D	443	ALA	0	0.000	0.003	38.857	0.002	0.002	0.000	0.000	0.000	0.000
291	D	444	MET	0	-0.050	-0.024	40.708	0.001	0.001	0.000	0.000	0.000	0.000
292	D	445	GLY	0	0.026	0.024	42.173	0.001	0.001	0.000	0.000	0.000	0.000
293	D	446	TYR	0	-0.022	-0.020	40.909	0.001	0.001	0.000	0.000	0.000	0.000
294	D	447	THR	0	-0.023	-0.012	37.582	0.001	0.001	0.000	0.000	0.000	0.000
295	D	448	GLY	0	0.007	0.024	40.273	0.001	0.001	0.000	0.000	0.000	0.000
296	D	449	SER	0	-0.027	-0.007	39.933	-0.001	-0.001	0.000	0.000	0.000	0.000
297	D	450	ALA	0	0.024	0.000	42.345	-0.001	-0.001	0.000	0.000	0.000	0.000
298	D	451	ASP	-1	-0.881	-0.951	43.000	-0.014	-0.014	0.000	0.000	0.000	0.000
299	D	452	ILE	0	0.039	0.015	38.952	0.001	0.001	0.000	0.000	0.000	0.000
300	D	453	GLN	0	0.019	0.009	38.259	-0.003	-0.003	0.000	0.000	0.000	0.000
301	D	454	GLN	0	0.034	0.026	38.199	0.001	0.001	0.000	0.000	0.000	0.000
302	D	455	MET	0	-0.020	0.008	37.054	0.002	0.002	0.000	0.000	0.000	0.000
303	D	456	ARG	1	0.808	0.890	32.681	0.034	0.034	0.000	0.000	0.000	0.000
304	D	457	THR	0	-0.057	-0.032	33.248	0.000	0.000	0.000	0.000	0.000	0.000
305	D	458	GLN	0	-0.043	-0.009	34.128	0.004	0.004	0.000	0.000	0.000	0.000
306	D	459	PRO	0	-0.015	0.005	34.952	0.004	0.004	0.000	0.000	0.000	0.000
307	D	460	GLN	0	0.030	0.015	30.922	0.000	0.000	0.000	0.000	0.000	0.000
308	D	461	PHE	0	-0.007	-0.015	28.345	-0.001	-0.001	0.000	0.000	0.000	0.000
309	D	462	VAL	0	-0.004	0.005	29.019	0.005	0.005	0.000	0.000	0.000	0.000
310	D	463	ARG	1	0.854	0.894	19.129	-0.111	-0.111	0.000	0.000	0.000	0.000
311	D	464	ILE	0	-0.038	-0.018	26.566	0.005	0.005	0.000	0.000	0.000	0.000
312	D	465	THR	0	-0.004	-0.012	25.148	0.002	0.002	0.000	0.000	0.000	0.000
313	D	466	GLY	0	0.038	0.005	25.705	-0.007	-0.007	0.000	0.000	0.000	0.000
314	D	467	ALA	0	-0.035	-0.005	27.393	-0.006	-0.006	0.000	0.000	0.000	0.000
315	D	468	GLY	0	-0.004	0.009	29.798	-0.007	-0.007	0.000	0.000	0.000	0.000

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