FMO DATABASE

FMODB ID: LZVM9

Calculation Name: 4AVF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AVF

Chain ID: A

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	OptAll
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	314
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4192191.577583
FMO2-HF: Nuclear repulsion	4076878.983809
FMO2-HF: Total energy	-115312.593774
FMO2-MP2: Total energy	-115645.396529

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(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.
2.622	4.235	0.001	-0.539	-1.075	0.002

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 : 0.036 / q_NPA : 0.005

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	ARG	1	0.946	0.973	3.604	2.248	3.861	0.001	-0.539	-1.075	0.002
4	A	4	ILE	0	0.016	0.003	5.784	0.169	0.169	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.017	-0.008	8.326	0.017	0.017	0.000	0.000	0.000	0.000
6	A	6	GLN	0	-0.009	-0.006	10.582	-0.007	-0.007	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.817	-0.867	12.970	0.184	0.184	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.032	-0.022	15.121	-0.038	-0.038	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.027	0.026	18.194	0.016	0.016	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.022	-0.037	21.804	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.028	-0.004	24.770	0.003	0.003	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.787	-0.860	27.765	0.028	0.028	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.765	-0.859	22.967	0.077	0.077	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.034	-0.013	25.980	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.016	-0.005	28.609	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.010	-0.002	32.054	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.022	-0.007	31.839	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.039	-0.027	35.676	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.032	0.015	39.033	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.116	-0.077	41.035	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.000	-0.026	44.198	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.873	-0.901	46.406	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.027	-0.011	47.985	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.013	0.012	48.410	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.068	0.021	47.029	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.784	0.874	48.369	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.799	-0.881	50.702	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.015	0.022	45.048	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.005	-0.009	46.357	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.002	-0.027	43.550	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.857	0.940	44.188	0.023	0.023	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.023	-0.027	39.313	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.834	0.907	40.149	0.037	0.037	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.000	0.008	39.172	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.021	-0.062	38.335	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.861	0.934	35.696	0.072	0.072	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.014	0.011	41.042	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.053	-0.013	43.285	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.816	-0.895	43.199	-0.030	-0.030	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.059	-0.019	41.752	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.032	-0.051	45.517	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.041	0.025	44.880	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	PRO	0	0.018	0.013	39.320	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.034	-0.025	39.542	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.028	0.005	38.878	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.014	-0.006	40.130	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.026	-0.016	37.682	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.031	0.041	37.900	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.070	-0.033	37.848	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.768	-0.892	40.262	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.019	-0.010	41.412	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.080	-0.047	40.939	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.026	0.003	42.680	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.800	-0.883	45.334	-0.025	-0.025	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.001	-0.010	48.407	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.825	0.916	51.385	0.012	0.012	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.025	0.019	45.468	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.011	-0.010	47.637	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.005	0.008	48.590	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.011	0.004	50.284	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	MET	0	0.002	-0.004	43.664	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.013	0.009	48.040	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.002	-0.009	49.643	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.883	-0.965	48.922	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.014	0.023	49.092	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.003	0.011	45.081	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.015	0.001	42.789	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.054	0.022	43.837	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.062	-0.025	39.606	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.024	-0.003	42.613	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	HIS	0	-0.044	-0.027	41.616	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.813	0.878	35.190	0.058	0.058	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.086	-0.028	41.407	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	MET	0	-0.003	0.006	42.751	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.046	0.021	45.195	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.011	0.002	44.899	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.792	-0.887	47.758	-0.028	-0.028	0.000	0.000	0.000	0.000
78	A	78	GLN	0	0.018	0.014	49.504	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.047	0.009	42.518	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.003	0.000	48.237	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.025	-0.018	50.472	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.782	-0.876	49.598	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.005	-0.003	47.879	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.849	0.908	50.790	0.029	0.029	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.815	0.897	53.973	0.022	0.022	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.005	0.009	50.391	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.721	0.833	50.856	0.030	0.030	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.923	0.951	54.714	0.023	0.023	0.000	0.000	0.000	0.000
89	A	89	HIS	0	-0.015	-0.003	56.362	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.987	-0.979	58.319	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	205	THR	0	0.008	0.010	60.374	0.000	0.000	0.000	0.000	0.000	0.000
92	A	206	TYR	0	0.017	-0.013	55.057	0.000	0.000	0.000	0.000	0.000	0.000
93	A	207	PRO	0	0.001	-0.001	56.255	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	208	LEU	0	0.015	0.011	50.397	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	209	ALA	0	-0.015	0.012	51.374	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	210	SER	0	-0.028	-0.021	47.550	0.000	0.000	0.000	0.000	0.000	0.000
97	A	211	LYS	1	0.914	0.952	50.370	0.019	0.019	0.000	0.000	0.000	0.000
98	A	212	ASP	-1	-0.774	-0.860	51.393	-0.029	-0.029	0.000	0.000	0.000	0.000
99	A	213	GLU	-1	-0.876	-0.938	52.750	-0.027	-0.027	0.000	0.000	0.000	0.000
100	A	214	GLN	0	-0.076	-0.033	55.229	0.000	0.000	0.000	0.000	0.000	0.000
101	A	215	GLY	0	0.016	0.016	56.561	0.001	0.001	0.000	0.000	0.000	0.000
102	A	216	ARG	1	0.848	0.917	53.130	0.029	0.029	0.000	0.000	0.000	0.000
103	A	217	LEU	0	0.004	0.009	52.109	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	218	ARG	1	0.832	0.913	47.514	0.031	0.031	0.000	0.000	0.000	0.000
105	A	219	VAL	0	-0.017	-0.020	47.180	0.001	0.001	0.000	0.000	0.000	0.000
106	A	220	GLY	0	0.052	0.013	43.487	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	221	ALA	0	-0.013	0.000	43.138	0.002	0.002	0.000	0.000	0.000	0.000
108	A	222	ALA	0	-0.004	0.013	38.218	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	223	VAL	0	0.028	0.012	37.445	0.002	0.002	0.000	0.000	0.000	0.000
110	A	224	GLY	0	0.044	0.026	35.000	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	225	THR	0	0.002	-0.016	31.418	0.000	0.000	0.000	0.000	0.000	0.000
112	A	226	GLY	0	0.030	0.022	34.602	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	227	ALA	0	0.031	0.015	36.420	0.001	0.001	0.000	0.000	0.000	0.000
114	A	228	ASP	-1	-0.775	-0.874	39.464	-0.050	-0.050	0.000	0.000	0.000	0.000
115	A	229	THR	0	-0.041	-0.040	37.571	0.002	0.002	0.000	0.000	0.000	0.000
116	A	230	GLY	0	-0.027	-0.012	40.473	0.000	0.000	0.000	0.000	0.000	0.000
117	A	231	GLU	-1	-0.893	-0.948	42.353	-0.039	-0.039	0.000	0.000	0.000	0.000
118	A	232	ARG	1	0.780	0.874	41.482	0.045	0.045	0.000	0.000	0.000	0.000
119	A	233	VAL	0	0.012	-0.003	40.580	0.001	0.001	0.000	0.000	0.000	0.000
120	A	234	ALA	0	0.020	0.023	43.876	0.002	0.002	0.000	0.000	0.000	0.000
121	A	235	ALA	0	0.003	-0.001	47.103	0.002	0.002	0.000	0.000	0.000	0.000
122	A	236	LEU	0	-0.002	-0.009	43.870	0.002	0.002	0.000	0.000	0.000	0.000
123	A	237	VAL	0	0.005	-0.001	45.772	0.001	0.001	0.000	0.000	0.000	0.000
124	A	238	ALA	0	-0.024	-0.005	48.428	0.002	0.002	0.000	0.000	0.000	0.000
125	A	239	ALA	0	-0.089	-0.040	50.286	0.002	0.002	0.000	0.000	0.000	0.000
126	A	240	GLY	0	-0.008	-0.002	51.153	0.002	0.002	0.000	0.000	0.000	0.000
127	A	241	VAL	0	-0.060	-0.025	45.494	0.001	0.001	0.000	0.000	0.000	0.000
128	A	242	ASP	-1	-0.744	-0.842	46.623	-0.033	-0.033	0.000	0.000	0.000	0.000
129	A	243	VAL	0	-0.025	-0.018	40.727	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	244	VAL	0	0.023	0.019	39.394	0.002	0.002	0.000	0.000	0.000	0.000
131	A	245	VAL	0	0.003	-0.009	35.744	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	246	VAL	0	0.002	0.000	33.109	0.001	0.001	0.000	0.000	0.000	0.000
133	A	247	ASP	-1	-0.820	-0.891	33.077	-0.064	-0.064	0.000	0.000	0.000	0.000
134	A	248	THR	0	-0.016	-0.023	29.234	0.000	0.000	0.000	0.000	0.000	0.000
135	A	249	ALA	0	0.023	0.005	26.829	0.000	0.000	0.000	0.000	0.000	0.000
136	A	250	HIS	0	0.004	-0.002	21.087	0.006	0.006	0.000	0.000	0.000	0.000
137	A	251	GLY	0	0.052	0.036	25.645	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	252	HIS	0	0.017	0.011	20.231	0.016	0.016	0.000	0.000	0.000	0.000
139	A	253	SER	0	-0.020	-0.026	22.648	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	254	LYS	1	0.927	0.969	24.926	0.141	0.141	0.000	0.000	0.000	0.000
141	A	255	GLY	0	0.033	0.017	26.814	0.007	0.007	0.000	0.000	0.000	0.000
142	A	256	VAL	0	0.004	0.003	28.578	0.009	0.009	0.000	0.000	0.000	0.000
143	A	257	ILE	0	0.003	0.011	25.094	0.006	0.006	0.000	0.000	0.000	0.000
144	A	258	GLU	-1	-0.873	-0.954	29.587	-0.114	-0.114	0.000	0.000	0.000	0.000
145	A	259	ARG	1	0.848	0.946	32.130	0.080	0.080	0.000	0.000	0.000	0.000
146	A	260	VAL	0	0.023	-0.002	32.634	0.006	0.006	0.000	0.000	0.000	0.000
147	A	261	ARG	1	0.934	0.963	29.658	0.120	0.120	0.000	0.000	0.000	0.000
148	A	262	TRP	0	-0.010	-0.003	35.480	0.004	0.004	0.000	0.000	0.000	0.000
149	A	263	VAL	0	-0.010	-0.003	37.880	0.004	0.004	0.000	0.000	0.000	0.000
150	A	264	LYS	1	0.839	0.922	38.273	0.064	0.064	0.000	0.000	0.000	0.000
151	A	265	GLN	0	-0.016	-0.021	38.731	0.002	0.002	0.000	0.000	0.000	0.000
152	A	266	THR	0	-0.079	-0.037	41.346	0.003	0.003	0.000	0.000	0.000	0.000
153	A	267	PHE	0	-0.020	-0.025	43.225	0.003	0.003	0.000	0.000	0.000	0.000
154	A	268	PRO	0	0.032	0.026	43.497	0.000	0.000	0.000	0.000	0.000	0.000
155	A	269	ASP	-1	-0.915	-0.959	44.524	-0.044	-0.044	0.000	0.000	0.000	0.000
156	A	270	VAL	0	-0.073	-0.014	42.889	0.002	0.002	0.000	0.000	0.000	0.000
157	A	271	GLN	0	0.007	0.025	41.690	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	272	VAL	0	-0.012	-0.012	36.734	0.001	0.001	0.000	0.000	0.000	0.000
159	A	273	ILE	0	0.006	0.007	34.567	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	274	GLY	0	0.030	0.020	31.992	0.000	0.000	0.000	0.000	0.000	0.000
161	A	275	GLY	0	-0.005	-0.001	29.520	0.000	0.000	0.000	0.000	0.000	0.000
162	A	276	ASN	0	-0.019	-0.006	27.806	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	277	ILE	0	-0.015	-0.013	24.985	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	278	ALA	0	0.020	-0.005	21.631	0.014	0.014	0.000	0.000	0.000	0.000
165	A	279	THR	0	0.030	0.008	18.289	0.003	0.003	0.000	0.000	0.000	0.000
166	A	280	ALA	0	0.108	0.045	20.516	0.005	0.005	0.000	0.000	0.000	0.000
167	A	281	GLU	-1	-0.813	-0.905	19.654	-0.221	-0.221	0.000	0.000	0.000	0.000
168	A	282	ALA	0	-0.015	-0.001	21.884	0.007	0.007	0.000	0.000	0.000	0.000
169	A	283	ALA	0	0.020	0.009	23.919	0.012	0.012	0.000	0.000	0.000	0.000
170	A	284	LYS	1	0.877	0.924	21.663	0.206	0.206	0.000	0.000	0.000	0.000
171	A	285	ALA	0	-0.011	0.000	24.679	0.007	0.007	0.000	0.000	0.000	0.000
172	A	286	LEU	0	-0.029	-0.015	26.736	0.008	0.008	0.000	0.000	0.000	0.000
173	A	287	ALA	0	0.011	0.004	29.698	0.008	0.008	0.000	0.000	0.000	0.000
174	A	288	GLU	-1	-0.894	-0.924	29.287	-0.116	-0.116	0.000	0.000	0.000	0.000
175	A	289	ALA	0	-0.044	-0.026	30.802	0.005	0.005	0.000	0.000	0.000	0.000
176	A	290	GLY	0	0.025	0.011	32.490	0.006	0.006	0.000	0.000	0.000	0.000
177	A	291	ALA	0	-0.044	-0.016	33.438	0.006	0.006	0.000	0.000	0.000	0.000
178	A	292	ASP	-1	-0.764	-0.871	35.313	-0.059	-0.059	0.000	0.000	0.000	0.000
179	A	293	ALA	0	0.027	0.003	35.000	0.004	0.004	0.000	0.000	0.000	0.000
180	A	294	VAL	0	-0.009	-0.001	29.434	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	295	LYS	1	0.794	0.878	31.229	0.065	0.065	0.000	0.000	0.000	0.000
182	A	296	VAL	0	-0.003	-0.005	26.032	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	297	GLY	0	0.069	0.031	26.749	0.011	0.011	0.000	0.000	0.000	0.000
184	A	298	ILE	0	-0.016	0.015	22.168	0.001	0.001	0.000	0.000	0.000	0.000
185	A	299	GLY	0	0.029	0.015	23.441	0.001	0.001	0.000	0.000	0.000	0.000
186	A	300	PRO	0	0.015	0.029	23.782	0.007	0.007	0.000	0.000	0.000	0.000
187	A	301	GLY	0	0.036	-0.010	25.750	0.009	0.009	0.000	0.000	0.000	0.000
188	A	302	SER	0	-0.014	-0.032	25.159	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	303	ILE	0	0.032	0.017	25.249	0.003	0.003	0.000	0.000	0.000	0.000
190	A	304	CYS	0	-0.043	0.013	26.108	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	305	THR	0	0.078	0.019	25.824	0.001	0.001	0.000	0.000	0.000	0.000
192	A	306	THR	0	-0.007	0.002	22.554	0.003	0.003	0.000	0.000	0.000	0.000
193	A	307	ARG	1	0.871	0.945	21.218	0.002	0.002	0.000	0.000	0.000	0.000
194	A	308	ILE	0	-0.019	-0.011	21.333	0.000	0.000	0.000	0.000	0.000	0.000
195	A	309	VAL	0	-0.010	-0.003	23.378	0.004	0.004	0.000	0.000	0.000	0.000
196	A	310	ALA	0	-0.016	-0.008	20.616	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	311	GLY	0	0.007	0.025	17.553	-0.022	-0.022	0.000	0.000	0.000	0.000
198	A	312	VAL	0	-0.037	-0.022	17.163	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	313	GLY	0	-0.011	-0.028	19.064	0.021	0.021	0.000	0.000	0.000	0.000
200	A	314	VAL	0	-0.037	-0.007	18.582	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	315	PRO	0	-0.037	-0.017	19.124	0.004	0.004	0.000	0.000	0.000	0.000
202	A	316	GLN	0	0.052	0.008	22.059	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	317	ILE	0	-0.006	0.017	24.900	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	318	SER	0	0.047	0.017	20.060	0.002	0.002	0.000	0.000	0.000	0.000
205	A	319	ALA	0	-0.037	-0.001	22.191	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	320	ILE	0	-0.029	-0.016	23.195	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	321	ALA	0	0.070	0.047	23.720	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	322	ASN	0	-0.073	-0.051	18.533	0.000	0.000	0.000	0.000	0.000	0.000
209	A	323	VAL	0	-0.056	-0.027	22.640	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	324	ALA	0	0.026	0.007	25.517	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	325	ALA	0	-0.001	-0.006	24.005	0.000	0.000	0.000	0.000	0.000	0.000
212	A	326	ALA	0	-0.073	-0.023	24.089	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	327	LEU	0	-0.025	-0.009	25.992	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	328	GLU	-1	-0.788	-0.859	29.505	-0.047	-0.047	0.000	0.000	0.000	0.000
215	A	329	GLY	0	-0.014	-0.004	31.469	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	330	THR	0	-0.075	-0.060	30.887	0.000	0.000	0.000	0.000	0.000	0.000
217	A	331	GLY	0	0.035	0.015	34.099	0.001	0.001	0.000	0.000	0.000	0.000
218	A	332	VAL	0	-0.055	-0.016	32.551	0.002	0.002	0.000	0.000	0.000	0.000
219	A	333	PRO	0	-0.002	0.006	33.467	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	334	LEU	0	-0.003	0.006	29.008	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	335	ILE	0	-0.002	0.000	32.606	0.006	0.006	0.000	0.000	0.000	0.000
222	A	336	ALA	0	0.028	0.016	30.660	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	337	ASP	-1	-0.791	-0.897	30.483	-0.043	-0.043	0.000	0.000	0.000	0.000
224	A	338	GLY	0	0.070	0.029	30.095	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	339	GLY	0	-0.033	-0.035	29.278	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	340	ILE	0	-0.017	-0.003	30.170	0.006	0.006	0.000	0.000	0.000	0.000
227	A	341	ARG	1	0.726	0.808	31.357	-0.017	-0.017	0.000	0.000	0.000	0.000
228	A	342	PHE	0	0.009	0.005	34.616	0.001	0.001	0.000	0.000	0.000	0.000
229	A	343	SER	0	0.049	0.032	37.258	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	344	GLY	0	0.050	0.025	37.220	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	345	ASP	-1	-0.763	-0.873	33.025	0.009	0.009	0.000	0.000	0.000	0.000
232	A	346	LEU	0	0.001	0.006	33.611	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	347	ALA	0	0.024	0.009	35.618	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	348	LYS	1	0.815	0.899	30.813	-0.020	-0.020	0.000	0.000	0.000	0.000
235	A	349	ALA	0	0.008	-0.005	30.977	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	350	MET	0	-0.043	-0.017	31.861	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	351	VAL	0	0.055	0.033	31.542	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	352	ALA	0	-0.060	-0.022	27.740	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	353	GLY	0	0.062	0.028	28.378	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	354	ALA	0	-0.044	-0.016	30.947	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	355	TYR	0	0.025	0.019	32.674	0.004	0.004	0.000	0.000	0.000	0.000
242	A	356	CYS	0	-0.034	0.004	35.608	0.003	0.003	0.000	0.000	0.000	0.000
243	A	357	VAL	0	-0.002	-0.003	34.425	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	358	MET	0	-0.029	0.019	35.076	0.000	0.000	0.000	0.000	0.000	0.000
245	A	359	MET	0	-0.028	-0.003	35.896	0.002	0.002	0.000	0.000	0.000	0.000
246	A	360	GLY	0	0.087	0.014	37.765	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	361	SER	0	0.004	-0.006	37.026	0.001	0.001	0.000	0.000	0.000	0.000
248	A	362	MET	0	-0.041	-0.012	37.989	0.002	0.002	0.000	0.000	0.000	0.000
249	A	363	PHE	0	0.064	0.011	40.909	0.001	0.001	0.000	0.000	0.000	0.000
250	A	364	ALA	0	0.054	0.047	42.326	0.000	0.000	0.000	0.000	0.000	0.000
251	A	365	GLY	0	0.020	0.003	44.154	0.002	0.002	0.000	0.000	0.000	0.000
252	A	366	THR	0	-0.008	-0.005	46.933	0.001	0.001	0.000	0.000	0.000	0.000
253	A	367	GLU	-1	-0.809	-0.866	49.140	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	368	GLU	-1	-0.824	-0.934	50.566	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	369	ALA	0	-0.026	-0.003	47.166	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	370	PRO	0	-0.019	-0.009	46.750	0.001	0.001	0.000	0.000	0.000	0.000
257	A	371	GLY	0	0.025	0.023	49.396	0.001	0.001	0.000	0.000	0.000	0.000
258	A	372	GLU	-1	-0.953	-0.974	50.980	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	373	ILE	0	-0.021	-0.019	53.106	0.000	0.000	0.000	0.000	0.000	0.000
260	A	374	GLU	-1	-0.865	-0.902	53.320	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	375	LEU	0	-0.025	-0.021	54.807	0.001	0.001	0.000	0.000	0.000	0.000
262	A	376	PHE	0	0.036	0.010	51.616	0.000	0.000	0.000	0.000	0.000	0.000
263	A	377	GLN	0	-0.021	-0.026	52.703	0.001	0.001	0.000	0.000	0.000	0.000
264	A	378	GLY	0	0.014	0.015	55.484	0.001	0.001	0.000	0.000	0.000	0.000
265	A	379	ARG	1	0.914	0.962	48.742	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	380	SER	0	0.056	0.028	53.461	0.000	0.000	0.000	0.000	0.000	0.000
267	A	381	TYR	0	-0.042	-0.023	48.185	0.001	0.001	0.000	0.000	0.000	0.000
268	A	382	LYS	1	0.793	0.919	49.095	0.011	0.011	0.000	0.000	0.000	0.000
269	A	383	SER	0	-0.021	-0.010	48.943	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	423	VAL	0	0.004	-0.005	43.555	0.001	0.001	0.000	0.000	0.000	0.000
271	A	424	PRO	0	-0.012	-0.014	44.716	0.000	0.000	0.000	0.000	0.000	0.000
272	A	425	TYR	0	-0.042	-0.042	47.414	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	426	LYS	1	0.828	0.909	43.188	0.007	0.007	0.000	0.000	0.000	0.000
274	A	427	GLY	0	0.013	0.021	49.410	0.000	0.000	0.000	0.000	0.000	0.000
275	A	428	ALA	0	0.016	0.004	51.257	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	429	LEU	0	0.029	-0.005	45.788	0.001	0.001	0.000	0.000	0.000	0.000
277	A	430	SER	0	0.035	0.025	48.431	0.001	0.001	0.000	0.000	0.000	0.000
278	A	431	ALA	0	-0.008	0.007	50.148	0.001	0.001	0.000	0.000	0.000	0.000
279	A	432	ILE	0	-0.021	-0.015	44.004	0.001	0.001	0.000	0.000	0.000	0.000
280	A	433	VAL	0	0.007	0.007	45.407	0.000	0.000	0.000	0.000	0.000	0.000
281	A	434	HIS	0	0.040	0.020	46.106	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	435	GLN	0	-0.017	-0.002	42.833	0.000	0.000	0.000	0.000	0.000	0.000
283	A	436	LEU	0	-0.029	-0.036	40.132	0.001	0.001	0.000	0.000	0.000	0.000
284	A	437	MET	0	0.032	0.019	42.726	0.000	0.000	0.000	0.000	0.000	0.000
285	A	438	GLY	0	0.003	0.007	45.088	0.000	0.000	0.000	0.000	0.000	0.000
286	A	439	GLY	0	-0.026	-0.014	42.372	0.001	0.001	0.000	0.000	0.000	0.000
287	A	440	LEU	0	0.008	0.004	38.979	0.001	0.001	0.000	0.000	0.000	0.000
288	A	441	ARG	1	0.867	0.918	41.607	0.008	0.008	0.000	0.000	0.000	0.000
289	A	442	ALA	0	-0.017	-0.005	43.809	0.000	0.000	0.000	0.000	0.000	0.000
290	A	443	ALA	0	-0.017	-0.009	38.850	0.001	0.001	0.000	0.000	0.000	0.000
291	A	444	MET	0	-0.036	-0.022	40.770	0.000	0.000	0.000	0.000	0.000	0.000
292	A	445	GLY	0	0.022	0.020	41.975	0.000	0.000	0.000	0.000	0.000	0.000
293	A	446	TYR	0	-0.024	-0.013	41.262	0.001	0.001	0.000	0.000	0.000	0.000
294	A	447	THR	0	0.000	-0.019	37.379	0.001	0.001	0.000	0.000	0.000	0.000
295	A	448	GLY	0	0.012	0.027	40.237	0.000	0.000	0.000	0.000	0.000	0.000
296	A	449	SER	0	-0.050	-0.028	39.184	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	450	ALA	0	0.043	0.019	42.149	0.000	0.000	0.000	0.000	0.000	0.000
298	A	451	ASP	-1	-0.839	-0.903	42.533	-0.020	-0.020	0.000	0.000	0.000	0.000
299	A	452	ILE	0	0.064	0.018	38.857	0.001	0.001	0.000	0.000	0.000	0.000
300	A	453	GLN	0	0.023	0.019	37.143	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	454	GLN	0	-0.012	-0.022	38.014	0.001	0.001	0.000	0.000	0.000	0.000
302	A	455	MET	0	-0.033	0.011	36.823	0.001	0.001	0.000	0.000	0.000	0.000
303	A	456	ARG	1	0.756	0.871	32.151	0.044	0.044	0.000	0.000	0.000	0.000
304	A	457	THR	0	-0.083	-0.044	33.149	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	458	GLN	0	-0.035	-0.004	34.371	0.002	0.002	0.000	0.000	0.000	0.000
306	A	459	PRO	0	0.001	0.002	34.870	0.003	0.003	0.000	0.000	0.000	0.000
307	A	460	GLN	0	0.008	0.010	31.517	0.002	0.002	0.000	0.000	0.000	0.000
308	A	461	PHE	0	-0.004	-0.012	28.395	0.001	0.001	0.000	0.000	0.000	0.000
309	A	462	VAL	0	0.017	0.021	29.198	0.003	0.003	0.000	0.000	0.000	0.000
310	A	463	ARG	1	0.760	0.836	19.285	-0.119	-0.119	0.000	0.000	0.000	0.000
311	A	464	ILE	0	-0.030	-0.013	26.785	0.002	0.002	0.000	0.000	0.000	0.000
312	A	465	THR	0	0.001	-0.007	25.536	0.008	0.008	0.000	0.000	0.000	0.000
313	A	466	GLY	0	0.005	-0.005	26.205	-0.008	-0.008	0.000	0.000	0.000	0.000
314	A	467	ALA	0	-0.004	0.015	27.894	-0.008	-0.008	0.000	0.000	0.000	0.000

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