FMO DATABASE

FMODB ID: JLV69

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4179981.864378
FMO2-HF: Nuclear repulsion	4064670.218215
FMO2-HF: Total energy	-115311.646164
FMO2-MP2: Total energy	-115644.327381

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.
2.435	3.936	-0.001	-0.533	-0.968	0.003

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 : 0.022 / q_NPA : 0.003

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	0.953	0.969	3.644	1.840	3.341	-0.001	-0.533	-0.968	0.003
4	A	4	ILE	0	0.010	0.010	5.882	0.379	0.379	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.030	-0.007	8.302	0.040	0.040	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.033	0.001	10.909	0.027	0.027	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.817	-0.870	13.176	0.105	0.105	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.037	-0.016	15.364	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.024	0.010	18.321	0.017	0.017	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.041	-0.042	21.861	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.034	-0.004	24.906	0.006	0.006	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.900	-0.962	27.920	0.005	0.005	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.837	-0.895	23.286	0.026	0.026	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.042	-0.017	25.967	0.006	0.006	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.020	-0.017	28.489	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.008	0.010	31.841	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.037	-0.009	32.069	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.035	-0.021	35.778	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.035	0.012	39.113	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.079	-0.033	40.843	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.010	-0.007	44.302	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.897	-0.949	46.343	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.035	-0.007	47.957	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.014	0.004	48.310	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.068	0.020	47.122	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.840	0.914	48.454	0.009	0.009	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.854	-0.924	50.966	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.025	0.019	45.630	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.020	-0.017	46.890	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.007	-0.027	43.650	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.960	0.990	44.071	0.027	0.027	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.011	-0.014	39.412	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.916	0.969	39.916	0.049	0.049	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.017	0.000	39.250	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.012	-0.048	38.419	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.917	0.947	36.075	0.082	0.082	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.032	-0.013	40.820	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.045	-0.002	43.250	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.942	-0.972	43.349	-0.040	-0.040	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.041	-0.016	41.974	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.032	-0.045	45.538	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.017	0.010	44.916	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	PRO	0	0.015	0.009	39.406	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.016	-0.016	39.780	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.029	0.011	39.086	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.005	-0.009	40.164	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.021	-0.016	37.757	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.032	0.044	38.317	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.071	-0.049	37.803	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.809	-0.920	40.380	-0.040	-0.040	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.013	0.017	41.513	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.079	-0.051	41.002	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.031	0.005	42.898	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.818	-0.897	45.405	-0.036	-0.036	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.001	-0.010	48.380	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.885	0.952	51.308	0.022	0.022	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.013	0.012	45.860	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.002	-0.008	47.934	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.003	0.011	48.898	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.015	-0.005	50.822	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.004	-0.003	44.098	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.004	0.012	48.398	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.030	-0.023	49.967	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.900	-0.964	48.891	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.007	0.019	49.058	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.000	0.006	45.244	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.010	0.003	42.985	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.070	0.033	43.882	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.060	-0.020	39.713	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.031	0.005	42.656	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	HIS	0	-0.024	-0.013	41.458	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.963	0.958	35.109	0.077	0.077	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.105	-0.034	41.193	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	MET	0	0.017	0.023	42.646	0.004	0.004	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.042	0.016	45.238	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.029	0.008	45.155	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.811	-0.917	47.611	-0.035	-0.035	0.000	0.000	0.000	0.000
78	A	78	GLN	0	0.014	0.010	49.500	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.042	0.018	42.588	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.013	0.006	48.244	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.035	-0.020	50.315	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.776	-0.875	49.392	-0.031	-0.031	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.019	0.004	47.823	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.877	0.928	50.588	0.036	0.036	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.827	0.900	54.193	0.031	0.031	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.024	0.005	50.446	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.732	0.838	50.940	0.039	0.039	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.921	0.946	54.735	0.030	0.030	0.000	0.000	0.000	0.000
89	A	89	HIS	0	0.008	0.030	56.942	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.986	-0.983	58.748	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	205	THR	0	0.005	0.015	60.779	0.000	0.000	0.000	0.000	0.000	0.000
92	A	206	TYR	0	0.019	-0.022	55.592	0.000	0.000	0.000	0.000	0.000	0.000
93	A	207	PRO	0	-0.003	0.004	56.127	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	208	LEU	0	0.000	-0.005	50.440	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	209	ALA	0	0.003	0.022	51.507	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	210	SER	0	-0.035	-0.030	47.805	0.000	0.000	0.000	0.000	0.000	0.000
97	A	211	LYS	1	0.937	0.958	50.586	0.026	0.026	0.000	0.000	0.000	0.000
98	A	212	ASP	-1	-0.787	-0.880	51.610	-0.036	-0.036	0.000	0.000	0.000	0.000
99	A	213	GLU	-1	-0.887	-0.957	52.621	-0.032	-0.032	0.000	0.000	0.000	0.000
100	A	214	GLN	0	-0.086	-0.032	55.039	0.000	0.000	0.000	0.000	0.000	0.000
101	A	215	GLY	0	-0.003	0.004	56.498	0.001	0.001	0.000	0.000	0.000	0.000
102	A	216	ARG	1	0.861	0.932	53.733	0.035	0.035	0.000	0.000	0.000	0.000
103	A	217	LEU	0	0.010	0.012	52.564	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	218	ARG	1	0.880	0.947	47.833	0.040	0.040	0.000	0.000	0.000	0.000
105	A	219	VAL	0	-0.026	-0.016	47.133	0.001	0.001	0.000	0.000	0.000	0.000
106	A	220	GLY	0	0.043	0.018	43.338	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	221	ALA	0	-0.006	-0.003	42.868	0.003	0.003	0.000	0.000	0.000	0.000
108	A	222	ALA	0	0.003	0.016	38.210	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	223	VAL	0	0.035	0.014	37.508	0.003	0.003	0.000	0.000	0.000	0.000
110	A	224	GLY	0	-0.070	-0.028	35.084	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	225	THR	0	0.021	-0.003	31.288	0.001	0.001	0.000	0.000	0.000	0.000
112	A	226	GLY	0	0.009	0.019	34.519	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	227	ALA	0	0.021	-0.001	36.426	0.001	0.001	0.000	0.000	0.000	0.000
114	A	228	ASP	-1	-0.830	-0.900	39.193	-0.060	-0.060	0.000	0.000	0.000	0.000
115	A	229	THR	0	-0.053	-0.039	37.540	0.001	0.001	0.000	0.000	0.000	0.000
116	A	230	GLY	0	-0.022	-0.014	40.288	0.001	0.001	0.000	0.000	0.000	0.000
117	A	231	GLU	-1	-0.899	-0.949	42.224	-0.047	-0.047	0.000	0.000	0.000	0.000
118	A	232	ARG	1	0.851	0.915	41.505	0.056	0.056	0.000	0.000	0.000	0.000
119	A	233	VAL	0	-0.011	-0.014	40.521	0.002	0.002	0.000	0.000	0.000	0.000
120	A	234	ALA	0	0.021	0.022	43.752	0.002	0.002	0.000	0.000	0.000	0.000
121	A	235	ALA	0	0.013	0.009	47.068	0.002	0.002	0.000	0.000	0.000	0.000
122	A	236	LEU	0	-0.029	-0.027	43.658	0.002	0.002	0.000	0.000	0.000	0.000
123	A	237	VAL	0	0.015	0.005	45.547	0.002	0.002	0.000	0.000	0.000	0.000
124	A	238	ALA	0	-0.014	0.002	48.158	0.002	0.002	0.000	0.000	0.000	0.000
125	A	239	ALA	0	-0.094	-0.046	50.516	0.002	0.002	0.000	0.000	0.000	0.000
126	A	240	GLY	0	-0.013	-0.008	51.071	0.002	0.002	0.000	0.000	0.000	0.000
127	A	241	VAL	0	-0.058	-0.016	45.336	0.001	0.001	0.000	0.000	0.000	0.000
128	A	242	ASP	-1	-0.738	-0.857	46.725	-0.042	-0.042	0.000	0.000	0.000	0.000
129	A	243	VAL	0	-0.025	-0.018	40.440	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	244	VAL	0	0.023	0.018	39.362	0.001	0.001	0.000	0.000	0.000	0.000
131	A	245	VAL	0	0.011	-0.004	35.796	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	246	VAL	0	-0.018	-0.016	33.238	0.001	0.001	0.000	0.000	0.000	0.000
133	A	247	ASP	-1	-0.851	-0.924	33.046	-0.087	-0.087	0.000	0.000	0.000	0.000
134	A	248	THR	0	-0.074	-0.054	29.295	0.000	0.000	0.000	0.000	0.000	0.000
135	A	249	ALA	0	0.022	0.005	27.061	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	250	HIS	0	0.012	-0.005	20.712	0.005	0.005	0.000	0.000	0.000	0.000
137	A	251	GLY	0	0.062	0.032	25.636	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	252	HIS	0	-0.010	0.008	19.809	0.019	0.019	0.000	0.000	0.000	0.000
139	A	253	SER	0	-0.014	-0.018	22.544	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	254	LYS	1	0.998	0.996	24.797	0.155	0.155	0.000	0.000	0.000	0.000
141	A	255	GLY	0	0.017	0.008	26.766	0.009	0.009	0.000	0.000	0.000	0.000
142	A	256	VAL	0	0.011	0.010	28.544	0.010	0.010	0.000	0.000	0.000	0.000
143	A	257	ILE	0	0.018	0.019	25.356	0.008	0.008	0.000	0.000	0.000	0.000
144	A	258	GLU	-1	-0.927	-0.976	29.742	-0.120	-0.120	0.000	0.000	0.000	0.000
145	A	259	ARG	1	0.900	0.965	32.187	0.092	0.092	0.000	0.000	0.000	0.000
146	A	260	VAL	0	0.015	0.003	32.475	0.007	0.007	0.000	0.000	0.000	0.000
147	A	261	ARG	1	1.010	1.015	29.891	0.129	0.129	0.000	0.000	0.000	0.000
148	A	262	TRP	0	-0.008	-0.008	35.465	0.005	0.005	0.000	0.000	0.000	0.000
149	A	263	VAL	0	0.002	0.000	37.911	0.005	0.005	0.000	0.000	0.000	0.000
150	A	264	LYS	1	0.861	0.936	38.158	0.075	0.075	0.000	0.000	0.000	0.000
151	A	265	GLN	0	-0.036	-0.025	38.700	0.002	0.002	0.000	0.000	0.000	0.000
152	A	266	THR	0	-0.056	-0.028	41.372	0.003	0.003	0.000	0.000	0.000	0.000
153	A	267	PHE	0	-0.036	-0.034	43.208	0.004	0.004	0.000	0.000	0.000	0.000
154	A	268	PRO	0	0.024	0.014	43.731	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	269	ASP	-1	-0.905	-0.940	44.809	-0.049	-0.049	0.000	0.000	0.000	0.000
156	A	270	VAL	0	-0.092	-0.024	42.802	0.002	0.002	0.000	0.000	0.000	0.000
157	A	271	GLN	0	0.025	0.026	41.569	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	272	VAL	0	0.003	-0.005	36.570	0.001	0.001	0.000	0.000	0.000	0.000
159	A	273	ILE	0	0.002	0.003	34.728	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	274	GLY	0	0.015	0.015	32.143	0.000	0.000	0.000	0.000	0.000	0.000
161	A	275	GLY	0	0.001	0.006	29.390	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	276	ASN	0	-0.015	-0.015	28.003	0.003	0.003	0.000	0.000	0.000	0.000
163	A	277	ILE	0	-0.021	-0.012	24.890	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	278	ALA	0	0.018	-0.004	21.861	0.014	0.014	0.000	0.000	0.000	0.000
165	A	279	THR	0	0.018	0.009	18.522	0.000	0.000	0.000	0.000	0.000	0.000
166	A	280	ALA	0	0.102	0.044	20.724	0.010	0.010	0.000	0.000	0.000	0.000
167	A	281	GLU	-1	-0.950	-0.984	19.211	-0.245	-0.245	0.000	0.000	0.000	0.000
168	A	282	ALA	0	0.012	0.008	21.634	0.010	0.010	0.000	0.000	0.000	0.000
169	A	283	ALA	0	0.005	-0.005	23.534	0.015	0.015	0.000	0.000	0.000	0.000
170	A	284	LYS	1	0.973	0.985	23.525	0.186	0.186	0.000	0.000	0.000	0.000
171	A	285	ALA	0	0.029	0.026	24.480	0.010	0.010	0.000	0.000	0.000	0.000
172	A	286	LEU	0	-0.030	-0.023	26.504	0.011	0.011	0.000	0.000	0.000	0.000
173	A	287	ALA	0	0.003	0.001	29.384	0.009	0.009	0.000	0.000	0.000	0.000
174	A	288	GLU	-1	-0.979	-0.987	29.037	-0.123	-0.123	0.000	0.000	0.000	0.000
175	A	289	ALA	0	-0.044	-0.016	30.663	0.005	0.005	0.000	0.000	0.000	0.000
176	A	290	GLY	0	0.014	0.001	32.347	0.006	0.006	0.000	0.000	0.000	0.000
177	A	291	ALA	0	-0.061	-0.025	33.002	0.006	0.006	0.000	0.000	0.000	0.000
178	A	292	ASP	-1	-0.804	-0.885	34.884	-0.071	-0.071	0.000	0.000	0.000	0.000
179	A	293	ALA	0	0.041	-0.006	34.951	0.005	0.005	0.000	0.000	0.000	0.000
180	A	294	VAL	0	-0.014	0.013	29.417	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	295	LYS	1	0.821	0.908	31.378	0.087	0.087	0.000	0.000	0.000	0.000
182	A	296	VAL	0	0.006	-0.005	26.145	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	297	GLY	0	0.057	0.033	26.812	0.011	0.011	0.000	0.000	0.000	0.000
184	A	298	ILE	0	0.008	0.016	22.567	0.000	0.000	0.000	0.000	0.000	0.000
185	A	299	GLY	0	0.004	0.007	23.507	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	300	PRO	0	0.028	0.029	23.898	0.004	0.004	0.000	0.000	0.000	0.000
187	A	301	GLY	0	0.033	0.005	26.113	0.009	0.009	0.000	0.000	0.000	0.000
188	A	302	SER	0	0.001	-0.023	25.525	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	303	ILE	0	0.035	0.015	25.746	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	304	CYS	0	-0.065	-0.003	26.174	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	305	THR	0	0.097	0.034	26.374	0.001	0.001	0.000	0.000	0.000	0.000
192	A	306	THR	0	-0.011	-0.004	22.551	0.003	0.003	0.000	0.000	0.000	0.000
193	A	307	ARG	1	0.877	0.932	21.569	0.051	0.051	0.000	0.000	0.000	0.000
194	A	308	ILE	0	-0.011	0.010	21.436	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	309	VAL	0	-0.027	-0.016	22.858	0.000	0.000	0.000	0.000	0.000	0.000
196	A	310	ALA	0	-0.005	-0.006	20.890	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	311	GLY	0	0.015	0.028	17.927	-0.024	-0.024	0.000	0.000	0.000	0.000
198	A	312	VAL	0	-0.052	-0.024	17.273	-0.025	-0.025	0.000	0.000	0.000	0.000
199	A	313	GLY	0	0.002	-0.029	18.765	0.031	0.031	0.000	0.000	0.000	0.000
200	A	314	VAL	0	-0.047	-0.009	18.411	-0.021	-0.021	0.000	0.000	0.000	0.000
201	A	315	PRO	0	-0.036	-0.010	19.191	0.009	0.009	0.000	0.000	0.000	0.000
202	A	316	GLN	0	0.080	0.014	22.265	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	317	ILE	0	0.005	0.025	24.658	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	318	SER	0	0.037	0.015	20.217	0.002	0.002	0.000	0.000	0.000	0.000
205	A	319	ALA	0	-0.017	0.010	22.331	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	320	ILE	0	-0.028	-0.015	23.165	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	321	ALA	0	0.061	0.041	23.906	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	322	ASN	0	-0.072	-0.047	18.789	0.006	0.006	0.000	0.000	0.000	0.000
209	A	323	VAL	0	-0.048	-0.031	22.909	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	324	ALA	0	0.003	0.001	25.671	0.001	0.001	0.000	0.000	0.000	0.000
211	A	325	ALA	0	0.011	0.009	24.408	0.003	0.003	0.000	0.000	0.000	0.000
212	A	326	ALA	0	-0.091	-0.040	24.297	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	327	LEU	0	-0.019	-0.010	26.073	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	328	GLU	-1	-0.876	-0.895	29.376	-0.060	-0.060	0.000	0.000	0.000	0.000
215	A	329	GLY	0	-0.002	0.002	31.294	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	330	THR	0	-0.065	-0.061	31.144	0.001	0.001	0.000	0.000	0.000	0.000
217	A	331	GLY	0	-0.003	-0.011	34.399	0.002	0.002	0.000	0.000	0.000	0.000
218	A	332	VAL	0	-0.042	-0.011	33.044	0.004	0.004	0.000	0.000	0.000	0.000
219	A	333	PRO	0	-0.025	0.004	33.744	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	334	LEU	0	0.010	0.013	29.038	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	335	ILE	0	0.009	0.004	32.740	0.007	0.007	0.000	0.000	0.000	0.000
222	A	336	ALA	0	-0.005	-0.002	30.923	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	337	ASP	-1	-0.821	-0.922	30.852	-0.065	-0.065	0.000	0.000	0.000	0.000
224	A	338	GLY	0	0.054	0.010	30.472	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	339	GLY	0	-0.058	-0.050	29.691	0.000	0.000	0.000	0.000	0.000	0.000
226	A	340	ILE	0	-0.006	0.016	30.660	0.005	0.005	0.000	0.000	0.000	0.000
227	A	341	ARG	1	0.870	0.939	31.899	0.007	0.007	0.000	0.000	0.000	0.000
228	A	342	PHE	0	0.014	0.005	35.091	0.002	0.002	0.000	0.000	0.000	0.000
229	A	343	SER	0	0.076	0.034	37.185	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	344	GLY	0	-0.015	-0.007	37.043	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	345	ASP	-1	-0.786	-0.906	32.969	-0.017	-0.017	0.000	0.000	0.000	0.000
232	A	346	LEU	0	-0.020	-0.003	33.701	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	347	ALA	0	0.025	0.008	35.707	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	348	LYS	1	0.882	0.947	30.958	0.003	0.003	0.000	0.000	0.000	0.000
235	A	349	ALA	0	0.020	0.003	30.967	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	350	MET	0	-0.044	-0.016	31.852	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	351	VAL	0	0.035	0.024	31.670	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	352	ALA	0	-0.046	-0.012	27.801	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	353	GLY	0	0.076	0.031	28.672	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	354	ALA	0	-0.045	-0.013	31.162	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	355	TYR	0	0.011	0.006	32.823	0.003	0.003	0.000	0.000	0.000	0.000
242	A	356	CYS	0	-0.013	0.001	35.734	0.004	0.004	0.000	0.000	0.000	0.000
243	A	357	VAL	0	0.016	0.011	34.595	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	358	MET	0	-0.032	0.013	35.317	0.001	0.001	0.000	0.000	0.000	0.000
245	A	359	MET	0	-0.022	0.000	35.969	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	360	GLY	0	0.078	0.018	37.753	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	361	SER	0	-0.002	-0.007	37.622	0.003	0.003	0.000	0.000	0.000	0.000
248	A	362	MET	0	-0.029	-0.009	38.336	0.003	0.003	0.000	0.000	0.000	0.000
249	A	363	PHE	0	0.049	0.011	41.148	0.002	0.002	0.000	0.000	0.000	0.000
250	A	364	ALA	0	0.046	0.044	42.699	0.001	0.001	0.000	0.000	0.000	0.000
251	A	365	GLY	0	0.009	-0.012	44.537	0.002	0.002	0.000	0.000	0.000	0.000
252	A	366	THR	0	-0.008	0.003	47.142	0.002	0.002	0.000	0.000	0.000	0.000
253	A	367	GLU	-1	-0.808	-0.888	49.457	-0.018	-0.018	0.000	0.000	0.000	0.000
254	A	368	GLU	-1	-0.870	-0.957	50.746	-0.022	-0.022	0.000	0.000	0.000	0.000
255	A	369	ALA	0	-0.033	0.003	47.138	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	370	PRO	0	-0.001	0.011	46.817	0.002	0.002	0.000	0.000	0.000	0.000
257	A	371	GLY	0	0.008	0.012	49.239	0.000	0.000	0.000	0.000	0.000	0.000
258	A	372	GLU	-1	-0.957	-0.974	50.997	-0.018	-0.018	0.000	0.000	0.000	0.000
259	A	373	ILE	0	-0.037	-0.028	53.410	0.000	0.000	0.000	0.000	0.000	0.000
260	A	374	GLU	-1	-0.885	-0.942	52.958	-0.014	-0.014	0.000	0.000	0.000	0.000
261	A	375	LEU	0	-0.043	-0.022	54.760	0.000	0.000	0.000	0.000	0.000	0.000
262	A	376	PHE	0	0.035	0.000	51.151	0.000	0.000	0.000	0.000	0.000	0.000
263	A	377	GLN	0	-0.017	-0.022	53.273	0.001	0.001	0.000	0.000	0.000	0.000
264	A	378	GLY	0	0.007	0.009	55.811	0.001	0.001	0.000	0.000	0.000	0.000
265	A	379	ARG	1	0.934	0.974	48.790	0.004	0.004	0.000	0.000	0.000	0.000
266	A	380	SER	0	0.032	0.021	53.712	0.000	0.000	0.000	0.000	0.000	0.000
267	A	381	TYR	0	-0.029	-0.020	48.124	0.001	0.001	0.000	0.000	0.000	0.000
268	A	382	LYS	1	0.782	0.910	48.912	0.022	0.022	0.000	0.000	0.000	0.000
269	A	383	SER	0	0.005	0.017	49.208	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	423	VAL	0	0.009	-0.006	43.533	0.000	0.000	0.000	0.000	0.000	0.000
271	A	424	PRO	0	-0.022	-0.014	44.929	0.000	0.000	0.000	0.000	0.000	0.000
272	A	425	TYR	0	-0.024	-0.030	47.878	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	426	LYS	1	0.845	0.917	43.404	0.022	0.022	0.000	0.000	0.000	0.000
274	A	427	GLY	0	0.021	0.026	49.630	0.000	0.000	0.000	0.000	0.000	0.000
275	A	428	ALA	0	0.024	0.008	51.553	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	429	LEU	0	0.033	0.002	46.242	0.000	0.000	0.000	0.000	0.000	0.000
277	A	430	SER	0	0.034	0.017	48.886	0.000	0.000	0.000	0.000	0.000	0.000
278	A	431	ALA	0	0.002	0.010	50.587	0.000	0.000	0.000	0.000	0.000	0.000
279	A	432	ILE	0	-0.018	-0.012	44.390	0.001	0.001	0.000	0.000	0.000	0.000
280	A	433	VAL	0	0.023	0.013	45.670	0.000	0.000	0.000	0.000	0.000	0.000
281	A	434	HIS	0	0.010	0.006	46.423	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	435	GLN	0	-0.004	-0.006	43.179	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	436	LEU	0	-0.026	-0.025	40.426	0.000	0.000	0.000	0.000	0.000	0.000
284	A	437	MET	0	0.019	0.011	42.845	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	438	GLY	0	-0.013	0.003	45.105	0.000	0.000	0.000	0.000	0.000	0.000
286	A	439	GLY	0	-0.024	-0.010	42.515	0.001	0.001	0.000	0.000	0.000	0.000
287	A	440	LEU	0	0.018	0.010	39.106	0.001	0.001	0.000	0.000	0.000	0.000
288	A	441	ARG	1	0.903	0.944	41.762	0.019	0.019	0.000	0.000	0.000	0.000
289	A	442	ALA	0	-0.010	-0.002	43.741	0.001	0.001	0.000	0.000	0.000	0.000
290	A	443	ALA	0	0.002	0.004	38.888	0.001	0.001	0.000	0.000	0.000	0.000
291	A	444	MET	0	-0.052	-0.027	40.771	0.000	0.000	0.000	0.000	0.000	0.000
292	A	445	GLY	0	0.023	0.022	42.197	0.000	0.000	0.000	0.000	0.000	0.000
293	A	446	TYR	0	-0.018	-0.018	40.989	0.001	0.001	0.000	0.000	0.000	0.000
294	A	447	THR	0	-0.024	-0.010	37.553	0.001	0.001	0.000	0.000	0.000	0.000
295	A	448	GLY	0	0.008	0.024	40.317	0.000	0.000	0.000	0.000	0.000	0.000
296	A	449	SER	0	-0.031	-0.010	39.953	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	450	ALA	0	0.023	0.001	42.358	0.000	0.000	0.000	0.000	0.000	0.000
298	A	451	ASP	-1	-0.879	-0.951	43.014	-0.029	-0.029	0.000	0.000	0.000	0.000
299	A	452	ILE	0	0.040	0.014	38.993	0.000	0.000	0.000	0.000	0.000	0.000
300	A	453	GLN	0	0.019	0.009	38.312	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	454	GLN	0	0.033	0.025	38.212	0.000	0.000	0.000	0.000	0.000	0.000
302	A	455	MET	0	-0.018	0.011	37.094	0.001	0.001	0.000	0.000	0.000	0.000
303	A	456	ARG	1	0.811	0.893	32.728	0.057	0.057	0.000	0.000	0.000	0.000
304	A	457	THR	0	-0.053	-0.035	33.254	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	458	GLN	0	-0.051	-0.013	34.109	0.003	0.003	0.000	0.000	0.000	0.000
306	A	459	PRO	0	-0.002	0.013	34.923	0.003	0.003	0.000	0.000	0.000	0.000
307	A	460	GLN	0	0.022	0.012	31.065	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	461	PHE	0	-0.006	-0.018	28.384	0.001	0.001	0.000	0.000	0.000	0.000
309	A	462	VAL	0	-0.006	0.006	29.088	0.003	0.003	0.000	0.000	0.000	0.000
310	A	463	ARG	1	0.859	0.894	19.181	-0.075	-0.075	0.000	0.000	0.000	0.000
311	A	464	ILE	0	-0.039	-0.019	26.619	0.006	0.006	0.000	0.000	0.000	0.000
312	A	465	THR	0	-0.016	-0.009	25.479	0.005	0.005	0.000	0.000	0.000	0.000
313	A	466	GLY	0	0.018	-0.002	26.041	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	467	ALA	0	-0.011	0.009	27.694	-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)