FMO DATABASE

FMODB ID: 39M3L

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	314
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4183690.109671
FMO2-HF: Nuclear repulsion	4068377.618265
FMO2-HF: Total energy	-115312.491406
FMO2-MP2: Total energy	-115645.180627

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.
2.386	3.842	0	-0.509	-0.947	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 : 0.018 / q_NPA : -0.002

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].	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	0.961	0.972	3.778	1.802	3.258	-0.509	-0.947	0.002
4	A	4	ILE	0	0.007	0.010	5.885	0.363	0.363	0.000	0.000	0.000
5	A	5	SER	0	-0.003	0.003	8.283	0.007	0.007	0.000	0.000	0.000
6	A	6	GLN	0	-0.005	-0.013	10.905	0.021	0.021	0.000	0.000	0.000
7	A	7	GLU	-1	-0.827	-0.879	13.157	0.106	0.106	0.000	0.000	0.000
8	A	8	ALA	0	-0.032	-0.013	15.331	-0.024	-0.024	0.000	0.000	0.000
9	A	9	LEU	0	0.028	0.021	18.293	0.017	0.017	0.000	0.000	0.000
10	A	10	THR	0	-0.031	-0.038	21.829	-0.021	-0.021	0.000	0.000	0.000
11	A	11	PHE	0	0.038	-0.003	24.874	0.006	0.006	0.000	0.000	0.000
12	A	12	ASP	-1	-0.799	-0.865	28.016	0.007	0.007	0.000	0.000	0.000
13	A	13	ASP	-1	-0.796	-0.875	22.981	0.035	0.035	0.000	0.000	0.000
14	A	14	VAL	0	-0.043	-0.021	25.872	0.005	0.005	0.000	0.000	0.000
15	A	15	LEU	0	-0.014	-0.005	28.452	-0.002	-0.002	0.000	0.000	0.000
16	A	16	LEU	0	0.001	0.008	31.807	0.000	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.035	-0.012	31.898	0.003	0.003	0.000	0.000	0.000
18	A	18	PRO	0	-0.037	-0.021	35.746	-0.003	-0.003	0.000	0.000	0.000
19	A	19	GLY	0	0.030	0.012	39.083	0.001	0.001	0.000	0.000	0.000
20	A	20	TYR	0	-0.126	-0.085	40.816	0.001	0.001	0.000	0.000	0.000
21	A	21	SER	0	0.009	-0.021	44.280	-0.002	-0.002	0.000	0.000	0.000
22	A	22	GLU	-1	-0.863	-0.900	46.319	-0.009	-0.009	0.000	0.000	0.000
23	A	23	VAL	0	-0.035	-0.009	47.906	0.000	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.017	0.007	48.288	0.000	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.071	0.023	47.043	-0.001	-0.001	0.000	0.000	0.000
26	A	26	LYS	1	0.781	0.869	48.430	0.009	0.009	0.000	0.000	0.000
27	A	27	ASP	-1	-0.805	-0.886	50.947	-0.012	-0.012	0.000	0.000	0.000
28	A	28	VAL	0	-0.002	0.032	45.216	-0.001	-0.001	0.000	0.000	0.000
29	A	29	SER	0	-0.008	-0.005	46.703	0.000	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.000	-0.029	43.622	-0.001	-0.001	0.000	0.000	0.000
31	A	31	LYS	1	0.883	0.952	44.063	0.030	0.030	0.000	0.000	0.000
32	A	32	THR	0	-0.008	-0.017	39.487	-0.002	-0.002	0.000	0.000	0.000
33	A	33	ARG	1	0.860	0.929	40.201	0.047	0.047	0.000	0.000	0.000
34	A	34	LEU	0	-0.020	0.001	39.388	-0.002	-0.002	0.000	0.000	0.000
35	A	35	THR	0	-0.028	-0.065	38.425	-0.003	-0.003	0.000	0.000	0.000
36	A	36	ARG	1	0.898	0.942	35.994	0.081	0.081	0.000	0.000	0.000
37	A	37	GLY	0	-0.008	0.001	40.904	0.003	0.003	0.000	0.000	0.000
38	A	38	ILE	0	-0.039	0.001	43.272	0.003	0.003	0.000	0.000	0.000
39	A	39	GLU	-1	-0.832	-0.916	43.355	-0.038	-0.038	0.000	0.000	0.000
40	A	40	LEU	0	-0.055	-0.020	42.057	0.000	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.046	-0.051	45.535	0.000	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.033	0.024	44.907	0.002	0.002	0.000	0.000	0.000
43	A	43	PRO	0	0.014	0.006	39.392	-0.002	-0.002	0.000	0.000	0.000
44	A	44	LEU	0	-0.022	-0.018	39.769	-0.001	-0.001	0.000	0.000	0.000
45	A	45	VAL	0	0.026	0.007	39.076	0.000	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.005	-0.017	40.154	0.000	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.019	-0.014	37.836	-0.002	-0.002	0.000	0.000	0.000
48	A	48	ALA	0	0.023	0.040	38.564	0.003	0.003	0.000	0.000	0.000
49	A	49	MET	0	-0.062	-0.037	37.895	-0.002	-0.002	0.000	0.000	0.000
50	A	50	ASP	-1	-0.802	-0.910	40.511	-0.036	-0.036	0.000	0.000	0.000
51	A	51	THR	0	0.006	0.011	41.773	0.002	0.002	0.000	0.000	0.000
52	A	52	VAL	0	-0.083	-0.054	41.050	0.002	0.002	0.000	0.000	0.000
53	A	53	THR	0	0.031	0.010	42.958	0.003	0.003	0.000	0.000	0.000
54	A	54	GLU	-1	-0.814	-0.892	45.524	-0.033	-0.033	0.000	0.000	0.000
55	A	55	ALA	0	0.007	-0.004	48.523	0.000	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.839	0.917	51.508	0.019	0.019	0.000	0.000	0.000
57	A	57	LEU	0	0.010	0.009	45.766	0.000	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.000	-0.006	47.941	0.000	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.002	0.010	48.893	0.000	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.008	-0.001	50.800	0.000	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.007	-0.004	43.933	0.001	0.001	0.000	0.000	0.000
62	A	62	ALA	0	-0.012	0.007	48.389	0.000	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.014	-0.014	49.962	0.001	0.001	0.000	0.000	0.000
64	A	64	GLU	-1	-0.911	-0.966	48.921	-0.019	-0.019	0.000	0.000	0.000
65	A	65	GLY	0	0.008	0.023	49.051	0.001	0.001	0.000	0.000	0.000
66	A	66	GLY	0	0.000	0.004	45.240	-0.002	-0.002	0.000	0.000	0.000
67	A	67	ILE	0	0.013	0.000	42.978	0.000	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.065	0.035	43.877	0.000	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.066	-0.026	39.868	-0.001	-0.001	0.000	0.000	0.000
70	A	70	ILE	0	0.032	0.008	42.878	0.000	0.000	0.000	0.000	0.000
71	A	71	HIS	0	-0.041	-0.023	41.719	-0.006	-0.006	0.000	0.000	0.000
72	A	72	LYS	1	0.838	0.899	35.346	0.071	0.071	0.000	0.000	0.000
73	A	73	ASN	0	-0.099	-0.036	41.424	-0.002	-0.002	0.000	0.000	0.000
74	A	74	MET	0	0.012	0.019	42.950	0.003	0.003	0.000	0.000	0.000
75	A	75	GLY	0	0.034	0.019	45.528	-0.003	-0.003	0.000	0.000	0.000
76	A	76	ILE	0	0.021	0.008	45.402	0.000	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.787	-0.893	47.876	-0.033	-0.033	0.000	0.000	0.000
78	A	78	GLN	0	0.015	0.010	49.774	0.000	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.040	0.006	42.782	0.000	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.004	0.001	48.505	0.000	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.028	-0.017	50.556	0.001	0.001	0.000	0.000	0.000
82	A	82	GLU	-1	-0.759	-0.865	49.665	-0.028	-0.028	0.000	0.000	0.000
83	A	83	VAL	0	0.009	-0.001	47.980	0.001	0.001	0.000	0.000	0.000
84	A	84	ARG	1	0.839	0.904	50.817	0.034	0.034	0.000	0.000	0.000
85	A	85	LYS	1	0.824	0.894	54.372	0.028	0.028	0.000	0.000	0.000
86	A	86	VAL	0	-0.017	0.000	50.700	0.001	0.001	0.000	0.000	0.000
87	A	87	LYS	1	0.720	0.836	51.039	0.037	0.037	0.000	0.000	0.000
88	A	88	LYS	1	0.923	0.949	54.935	0.028	0.028	0.000	0.000	0.000
89	A	89	HIS	0	-0.018	0.011	56.944	0.001	0.001	0.000	0.000	0.000
90	A	90	GLU	-1	-0.981	-0.979	58.851	-0.021	-0.021	0.000	0.000	0.000
91	A	205	THR	0	0.024	0.020	60.730	0.000	0.000	0.000	0.000	0.000
92	A	206	TYR	0	-0.011	-0.032	55.502	0.000	0.000	0.000	0.000	0.000
93	A	207	PRO	0	0.016	0.006	56.315	-0.001	-0.001	0.000	0.000	0.000
94	A	208	LEU	0	0.003	0.004	50.574	-0.001	-0.001	0.000	0.000	0.000
95	A	209	ALA	0	-0.003	0.019	51.502	-0.002	-0.002	0.000	0.000	0.000
96	A	210	SER	0	-0.037	-0.029	47.813	0.000	0.000	0.000	0.000	0.000
97	A	211	LYS	1	0.901	0.929	50.585	0.025	0.025	0.000	0.000	0.000
98	A	212	ASP	-1	-0.787	-0.875	51.695	-0.034	-0.034	0.000	0.000	0.000
99	A	213	GLU	-1	-0.873	-0.942	52.671	-0.031	-0.031	0.000	0.000	0.000
100	A	214	GLN	0	-0.081	-0.035	55.131	0.000	0.000	0.000	0.000	0.000
101	A	215	GLY	0	0.022	0.021	56.545	0.001	0.001	0.000	0.000	0.000
102	A	216	ARG	1	0.866	0.930	53.493	0.034	0.034	0.000	0.000	0.000
103	A	217	LEU	0	0.004	0.012	52.539	-0.001	-0.001	0.000	0.000	0.000
104	A	218	ARG	1	0.853	0.931	47.862	0.038	0.038	0.000	0.000	0.000
105	A	219	VAL	0	-0.024	-0.018	47.396	0.001	0.001	0.000	0.000	0.000
106	A	220	GLY	0	0.049	0.019	43.537	-0.002	-0.002	0.000	0.000	0.000
107	A	221	ALA	0	-0.010	-0.004	43.076	0.003	0.003	0.000	0.000	0.000
108	A	222	ALA	0	-0.008	0.009	38.468	-0.003	-0.003	0.000	0.000	0.000
109	A	223	VAL	0	0.038	0.017	37.783	0.003	0.003	0.000	0.000	0.000
110	A	224	GLY	0	0.014	0.007	35.349	-0.003	-0.003	0.000	0.000	0.000
111	A	225	THR	0	-0.002	-0.021	31.570	0.001	0.001	0.000	0.000	0.000
112	A	226	GLY	0	0.012	0.022	34.763	-0.002	-0.002	0.000	0.000	0.000
113	A	227	ALA	0	0.023	0.005	36.692	0.000	0.000	0.000	0.000	0.000
114	A	228	ASP	-1	-0.784	-0.883	39.452	-0.057	-0.057	0.000	0.000	0.000
115	A	229	THR	0	-0.045	-0.040	37.646	0.001	0.001	0.000	0.000	0.000
116	A	230	GLY	0	-0.017	-0.015	40.523	0.001	0.001	0.000	0.000	0.000
117	A	231	GLU	-1	-0.895	-0.949	42.433	-0.044	-0.044	0.000	0.000	0.000
118	A	232	ARG	1	0.813	0.903	41.725	0.053	0.053	0.000	0.000	0.000
119	A	233	VAL	0	-0.003	-0.013	40.704	0.001	0.001	0.000	0.000	0.000
120	A	234	ALA	0	0.014	0.020	43.959	0.002	0.002	0.000	0.000	0.000
121	A	235	ALA	0	0.013	0.010	47.265	0.002	0.002	0.000	0.000	0.000
122	A	236	LEU	0	-0.016	-0.024	43.955	0.002	0.002	0.000	0.000	0.000
123	A	237	VAL	0	0.014	0.001	45.677	0.001	0.001	0.000	0.000	0.000
124	A	238	ALA	0	-0.015	0.004	48.341	0.002	0.002	0.000	0.000	0.000
125	A	239	ALA	0	-0.089	-0.041	50.653	0.002	0.002	0.000	0.000	0.000
126	A	240	GLY	0	-0.012	-0.007	51.254	0.002	0.002	0.000	0.000	0.000
127	A	241	VAL	0	-0.053	-0.018	45.525	0.000	0.000	0.000	0.000	0.000
128	A	242	ASP	-1	-0.739	-0.842	46.838	-0.040	-0.040	0.000	0.000	0.000
129	A	243	VAL	0	-0.029	-0.024	40.652	-0.002	-0.002	0.000	0.000	0.000
130	A	244	VAL	0	0.030	0.023	39.545	0.002	0.002	0.000	0.000	0.000
131	A	245	VAL	0	-0.001	-0.011	35.982	-0.004	-0.004	0.000	0.000	0.000
132	A	246	VAL	0	-0.005	-0.005	33.436	0.001	0.001	0.000	0.000	0.000
133	A	247	ASP	-1	-0.817	-0.901	33.249	-0.079	-0.079	0.000	0.000	0.000
134	A	248	THR	0	-0.030	-0.028	29.536	0.001	0.001	0.000	0.000	0.000
135	A	249	ALA	0	0.024	0.007	27.391	-0.002	-0.002	0.000	0.000	0.000
136	A	250	HIS	0	0.005	-0.002	21.273	0.003	0.003	0.000	0.000	0.000
137	A	251	GLY	0	0.062	0.037	25.889	-0.001	-0.001	0.000	0.000	0.000
138	A	252	HIS	0	0.003	0.014	20.161	0.018	0.018	0.000	0.000	0.000
139	A	253	SER	0	-0.025	-0.033	22.736	-0.016	-0.016	0.000	0.000	0.000
140	A	254	LYS	1	0.951	0.978	24.993	0.143	0.143	0.000	0.000	0.000
141	A	255	GLY	0	0.020	0.010	26.939	0.008	0.008	0.000	0.000	0.000
142	A	256	VAL	0	0.008	0.008	28.713	0.009	0.009	0.000	0.000	0.000
143	A	257	ILE	0	0.005	0.014	25.431	0.008	0.008	0.000	0.000	0.000
144	A	258	GLU	-1	-0.867	-0.952	29.888	-0.117	-0.117	0.000	0.000	0.000
145	A	259	ARG	1	0.890	0.963	32.332	0.087	0.087	0.000	0.000	0.000
146	A	260	VAL	0	0.014	-0.001	32.677	0.006	0.006	0.000	0.000	0.000
147	A	261	ARG	1	0.937	0.962	29.803	0.127	0.127	0.000	0.000	0.000
148	A	262	TRP	0	0.000	0.005	35.579	0.005	0.005	0.000	0.000	0.000
149	A	263	VAL	0	-0.002	-0.001	38.059	0.005	0.005	0.000	0.000	0.000
150	A	264	LYS	1	0.851	0.927	38.288	0.072	0.072	0.000	0.000	0.000
151	A	265	GLN	0	-0.032	-0.022	38.818	0.002	0.002	0.000	0.000	0.000
152	A	266	THR	0	-0.064	-0.032	41.471	0.003	0.003	0.000	0.000	0.000
153	A	267	PHE	0	-0.026	-0.031	43.337	0.004	0.004	0.000	0.000	0.000
154	A	268	PRO	0	0.029	0.017	43.830	-0.001	-0.001	0.000	0.000	0.000
155	A	269	ASP	-1	-0.921	-0.948	44.909	-0.048	-0.048	0.000	0.000	0.000
156	A	270	VAL	0	-0.075	-0.016	43.005	0.002	0.002	0.000	0.000	0.000
157	A	271	GLN	0	-0.002	0.024	41.741	-0.003	-0.003	0.000	0.000	0.000
158	A	272	VAL	0	-0.003	-0.013	36.917	0.001	0.001	0.000	0.000	0.000
159	A	273	ILE	0	0.002	0.005	34.918	-0.002	-0.002	0.000	0.000	0.000
160	A	274	GLY	0	0.021	0.018	32.302	0.000	0.000	0.000	0.000	0.000
161	A	275	GLY	0	0.008	0.008	29.578	-0.001	-0.001	0.000	0.000	0.000
162	A	276	ASN	0	-0.008	0.001	28.218	0.003	0.003	0.000	0.000	0.000
163	A	277	ILE	0	-0.022	-0.015	25.109	-0.014	-0.014	0.000	0.000	0.000
164	A	278	ALA	0	0.025	-0.001	21.891	0.014	0.014	0.000	0.000	0.000
165	A	279	THR	0	0.024	0.009	18.518	0.000	0.000	0.000	0.000	0.000
166	A	280	ALA	0	0.109	0.049	20.723	0.010	0.010	0.000	0.000	0.000
167	A	281	GLU	-1	-0.844	-0.916	19.392	-0.236	-0.236	0.000	0.000	0.000
168	A	282	ALA	0	-0.009	-0.004	21.721	0.010	0.010	0.000	0.000	0.000
169	A	283	ALA	0	0.013	-0.002	23.645	0.014	0.014	0.000	0.000	0.000
170	A	284	LYS	1	0.895	0.933	21.881	0.225	0.225	0.000	0.000	0.000
171	A	285	ALA	0	-0.006	0.004	24.516	0.008	0.008	0.000	0.000	0.000
172	A	286	LEU	0	-0.022	-0.014	26.572	0.010	0.010	0.000	0.000	0.000
173	A	287	ALA	0	0.008	0.001	29.485	0.009	0.009	0.000	0.000	0.000
174	A	288	GLU	-1	-0.909	-0.935	29.203	-0.122	-0.122	0.000	0.000	0.000
175	A	289	ALA	0	-0.035	-0.016	30.703	0.005	0.005	0.000	0.000	0.000
176	A	290	GLY	0	0.014	0.003	32.425	0.006	0.006	0.000	0.000	0.000
177	A	291	ALA	0	-0.057	-0.022	33.101	0.006	0.006	0.000	0.000	0.000
178	A	292	ASP	-1	-0.779	-0.873	34.988	-0.068	-0.068	0.000	0.000	0.000
179	A	293	ALA	0	0.051	0.001	35.049	0.004	0.004	0.000	0.000	0.000
180	A	294	VAL	0	-0.020	0.008	29.488	-0.004	-0.004	0.000	0.000	0.000
181	A	295	LYS	1	0.789	0.873	31.511	0.082	0.082	0.000	0.000	0.000
182	A	296	VAL	0	-0.002	-0.008	26.141	-0.010	-0.010	0.000	0.000	0.000
183	A	297	GLY	0	0.055	0.028	26.804	0.011	0.011	0.000	0.000	0.000
184	A	298	ILE	0	0.005	0.007	22.806	0.000	0.000	0.000	0.000	0.000
185	A	299	GLY	0	0.014	0.015	23.496	-0.004	-0.004	0.000	0.000	0.000
186	A	300	PRO	0	0.028	0.032	23.878	0.004	0.004	0.000	0.000	0.000
187	A	301	GLY	0	0.034	-0.005	26.094	0.009	0.009	0.000	0.000	0.000
188	A	302	SER	0	-0.008	-0.031	25.526	-0.007	-0.007	0.000	0.000	0.000
189	A	303	ILE	0	0.027	0.009	25.746	-0.001	-0.001	0.000	0.000	0.000
190	A	304	CYS	0	-0.050	0.014	26.340	-0.001	-0.001	0.000	0.000	0.000
191	A	305	THR	0	0.103	0.035	26.556	0.001	0.001	0.000	0.000	0.000
192	A	306	THR	0	-0.008	-0.002	22.894	0.003	0.003	0.000	0.000	0.000
193	A	307	ARG	1	0.888	0.938	21.743	0.040	0.040	0.000	0.000	0.000
194	A	308	ILE	0	-0.012	0.008	21.626	-0.002	-0.002	0.000	0.000	0.000
195	A	309	VAL	0	-0.024	-0.014	23.060	0.001	0.001	0.000	0.000	0.000
196	A	310	ALA	0	-0.009	-0.008	21.027	-0.005	-0.005	0.000	0.000	0.000
197	A	311	GLY	0	0.016	0.031	18.114	-0.022	-0.022	0.000	0.000	0.000
198	A	312	VAL	0	-0.058	-0.031	17.444	-0.023	-0.023	0.000	0.000	0.000
199	A	313	GLY	0	-0.004	-0.026	18.902	0.028	0.028	0.000	0.000	0.000
200	A	314	VAL	0	-0.045	-0.009	18.437	-0.018	-0.018	0.000	0.000	0.000
201	A	315	PRO	0	-0.032	-0.007	19.194	0.008	0.008	0.000	0.000	0.000
202	A	316	GLN	0	0.050	0.008	22.242	-0.016	-0.016	0.000	0.000	0.000
203	A	317	ILE	0	0.007	0.023	24.771	-0.005	-0.005	0.000	0.000	0.000
204	A	318	SER	0	0.047	0.019	20.196	0.002	0.002	0.000	0.000	0.000
205	A	319	ALA	0	-0.022	0.005	22.325	-0.013	-0.013	0.000	0.000	0.000
206	A	320	ILE	0	-0.028	-0.015	23.157	-0.008	-0.008	0.000	0.000	0.000
207	A	321	ALA	0	0.062	0.041	23.872	-0.003	-0.003	0.000	0.000	0.000
208	A	322	ASN	0	-0.073	-0.048	18.814	0.002	0.002	0.000	0.000	0.000
209	A	323	VAL	0	-0.047	-0.031	22.910	-0.009	-0.009	0.000	0.000	0.000
210	A	324	ALA	0	0.001	-0.004	25.677	0.000	0.000	0.000	0.000	0.000
211	A	325	ALA	0	0.005	0.006	24.421	0.002	0.002	0.000	0.000	0.000
212	A	326	ALA	0	-0.078	-0.033	24.301	-0.003	-0.003	0.000	0.000	0.000
213	A	327	LEU	0	-0.028	-0.010	26.088	-0.002	-0.002	0.000	0.000	0.000
214	A	328	GLU	-1	-0.873	-0.904	29.384	-0.061	-0.061	0.000	0.000	0.000
215	A	329	GLY	0	0.007	0.005	31.306	-0.004	-0.004	0.000	0.000	0.000
216	A	330	THR	0	-0.072	-0.054	31.228	0.001	0.001	0.000	0.000	0.000
217	A	331	GLY	0	0.011	0.001	34.445	0.002	0.002	0.000	0.000	0.000
218	A	332	VAL	0	-0.051	-0.013	33.011	0.004	0.004	0.000	0.000	0.000
219	A	333	PRO	0	-0.018	0.001	33.755	-0.002	-0.002	0.000	0.000	0.000
220	A	334	LEU	0	-0.004	0.007	29.049	-0.006	-0.006	0.000	0.000	0.000
221	A	335	ILE	0	0.014	0.003	32.744	0.006	0.006	0.000	0.000	0.000
222	A	336	ALA	0	-0.003	0.001	30.912	-0.006	-0.006	0.000	0.000	0.000
223	A	337	ASP	-1	-0.794	-0.897	30.832	-0.060	-0.060	0.000	0.000	0.000
224	A	338	GLY	0	0.055	0.010	30.461	-0.005	-0.005	0.000	0.000	0.000
225	A	339	GLY	0	-0.041	-0.042	29.667	0.000	0.000	0.000	0.000	0.000
226	A	340	ILE	0	-0.008	0.010	30.636	0.005	0.005	0.000	0.000	0.000
227	A	341	ARG	1	0.743	0.837	31.406	0.005	0.005	0.000	0.000	0.000
228	A	342	PHE	0	0.029	0.010	34.729	0.002	0.002	0.000	0.000	0.000
229	A	343	SER	0	0.066	0.030	37.157	-0.002	-0.002	0.000	0.000	0.000
230	A	344	GLY	0	0.028	0.013	37.013	-0.002	-0.002	0.000	0.000	0.000
231	A	345	ASP	-1	-0.758	-0.894	32.892	-0.012	-0.012	0.000	0.000	0.000
232	A	346	LEU	0	-0.011	0.007	33.677	-0.004	-0.004	0.000	0.000	0.000
233	A	347	ALA	0	0.031	0.010	35.687	-0.003	-0.003	0.000	0.000	0.000
234	A	348	LYS	1	0.814	0.901	30.774	0.002	0.002	0.000	0.000	0.000
235	A	349	ALA	0	0.013	-0.003	30.950	-0.003	-0.003	0.000	0.000	0.000
236	A	350	MET	0	-0.046	-0.013	31.838	-0.006	-0.006	0.000	0.000	0.000
237	A	351	VAL	0	0.037	0.026	31.742	-0.003	-0.003	0.000	0.000	0.000
238	A	352	ALA	0	-0.048	-0.015	27.792	-0.001	-0.001	0.000	0.000	0.000
239	A	353	GLY	0	0.074	0.033	28.662	-0.008	-0.008	0.000	0.000	0.000
240	A	354	ALA	0	-0.051	-0.019	31.155	-0.004	-0.004	0.000	0.000	0.000
241	A	355	TYR	0	0.034	0.018	32.817	0.006	0.006	0.000	0.000	0.000
242	A	356	CYS	0	-0.012	0.004	35.743	0.004	0.004	0.000	0.000	0.000
243	A	357	VAL	0	0.004	0.007	34.611	-0.005	-0.005	0.000	0.000	0.000
244	A	358	MET	0	-0.033	0.011	35.327	0.001	0.001	0.000	0.000	0.000
245	A	359	MET	0	-0.020	0.001	35.956	0.000	0.000	0.000	0.000	0.000
246	A	360	GLY	0	0.082	0.015	37.746	-0.001	-0.001	0.000	0.000	0.000
247	A	361	SER	0	0.010	-0.002	37.400	0.002	0.002	0.000	0.000	0.000
248	A	362	MET	0	-0.049	-0.021	38.217	0.003	0.003	0.000	0.000	0.000
249	A	363	PHE	0	0.059	0.012	41.125	0.002	0.002	0.000	0.000	0.000
250	A	364	ALA	0	0.049	0.050	42.797	0.001	0.001	0.000	0.000	0.000
251	A	365	GLY	0	0.025	0.006	44.544	0.002	0.002	0.000	0.000	0.000
252	A	366	THR	0	-0.005	0.003	47.124	0.002	0.002	0.000	0.000	0.000
253	A	367	GLU	-1	-0.787	-0.853	49.436	-0.016	-0.016	0.000	0.000	0.000
254	A	368	GLU	-1	-0.840	-0.945	50.764	-0.019	-0.019	0.000	0.000	0.000
255	A	369	ALA	0	-0.026	0.005	47.241	-0.001	-0.001	0.000	0.000	0.000
256	A	370	PRO	0	-0.004	0.009	47.033	0.002	0.002	0.000	0.000	0.000
257	A	371	GLY	0	0.002	0.011	49.389	0.001	0.001	0.000	0.000	0.000
258	A	372	GLU	-1	-0.954	-0.977	51.152	-0.016	-0.016	0.000	0.000	0.000
259	A	373	ILE	0	-0.040	-0.027	53.575	0.000	0.000	0.000	0.000	0.000
260	A	374	GLU	-1	-0.849	-0.905	53.590	-0.012	-0.012	0.000	0.000	0.000
261	A	375	LEU	0	-0.039	-0.020	54.912	0.000	0.000	0.000	0.000	0.000
262	A	376	PHE	0	0.033	0.001	51.792	0.000	0.000	0.000	0.000	0.000
263	A	377	GLN	0	-0.017	-0.024	53.219	0.001	0.001	0.000	0.000	0.000
264	A	378	GLY	0	0.009	0.009	55.811	0.001	0.001	0.000	0.000	0.000
265	A	379	ARG	1	0.920	0.973	48.917	0.001	0.001	0.000	0.000	0.000
266	A	380	SER	0	0.045	0.021	53.792	0.000	0.000	0.000	0.000	0.000
267	A	381	TYR	0	-0.031	-0.017	48.281	0.000	0.000	0.000	0.000	0.000
268	A	382	LYS	1	0.774	0.897	49.170	0.019	0.019	0.000	0.000	0.000
269	A	383	SER	0	-0.027	-0.013	49.380	-0.001	-0.001	0.000	0.000	0.000
270	A	423	VAL	0	0.000	-0.011	43.618	0.000	0.000	0.000	0.000	0.000
271	A	424	PRO	0	-0.004	-0.006	44.976	0.000	0.000	0.000	0.000	0.000
272	A	425	TYR	0	-0.032	-0.036	47.878	-0.001	-0.001	0.000	0.000	0.000
273	A	426	LYS	1	0.833	0.908	43.164	0.019	0.019	0.000	0.000	0.000
274	A	427	GLY	0	0.012	0.021	49.604	0.000	0.000	0.000	0.000	0.000
275	A	428	ALA	0	0.017	0.006	51.531	-0.001	-0.001	0.000	0.000	0.000
276	A	429	LEU	0	0.034	0.000	46.244	0.001	0.001	0.000	0.000	0.000
277	A	430	SER	0	0.034	0.015	48.866	0.000	0.000	0.000	0.000	0.000
278	A	431	ALA	0	0.000	0.013	50.566	0.000	0.000	0.000	0.000	0.000
279	A	432	ILE	0	-0.021	-0.016	44.376	0.001	0.001	0.000	0.000	0.000
280	A	433	VAL	0	0.022	0.013	45.648	0.000	0.000	0.000	0.000	0.000
281	A	434	HIS	0	0.020	0.013	46.402	-0.001	-0.001	0.000	0.000	0.000
282	A	435	GLN	0	-0.014	-0.002	42.979	-0.001	-0.001	0.000	0.000	0.000
283	A	436	LEU	0	-0.032	-0.032	40.367	0.000	0.000	0.000	0.000	0.000
284	A	437	MET	0	0.019	0.009	42.822	-0.001	-0.001	0.000	0.000	0.000
285	A	438	GLY	0	0.007	0.011	45.083	0.000	0.000	0.000	0.000	0.000
286	A	439	GLY	0	-0.030	-0.013	42.482	0.001	0.001	0.000	0.000	0.000
287	A	440	LEU	0	0.020	0.010	39.103	0.001	0.001	0.000	0.000	0.000
288	A	441	ARG	1	0.877	0.920	41.739	0.017	0.017	0.000	0.000	0.000
289	A	442	ALA	0	-0.016	-0.006	43.733	0.001	0.001	0.000	0.000	0.000
290	A	443	ALA	0	-0.007	-0.003	38.870	0.001	0.001	0.000	0.000	0.000
291	A	444	MET	0	-0.045	-0.017	40.745	0.000	0.000	0.000	0.000	0.000
292	A	445	GLY	0	0.021	0.021	42.175	0.000	0.000	0.000	0.000	0.000
293	A	446	TYR	0	-0.021	-0.009	41.012	0.001	0.001	0.000	0.000	0.000
294	A	447	THR	0	0.010	-0.008	37.456	0.001	0.001	0.000	0.000	0.000
295	A	448	GLY	0	-0.010	0.019	40.291	0.000	0.000	0.000	0.000	0.000
296	A	449	SER	0	-0.042	-0.014	39.299	-0.001	-0.001	0.000	0.000	0.000
297	A	450	ALA	0	0.032	0.007	42.341	0.000	0.000	0.000	0.000	0.000
298	A	451	ASP	-1	-0.842	-0.920	42.839	-0.028	-0.028	0.000	0.000	0.000
299	A	452	ILE	0	0.043	0.013	39.032	0.000	0.000	0.000	0.000	0.000
300	A	453	GLN	0	0.024	0.015	37.821	-0.004	-0.004	0.000	0.000	0.000
301	A	454	GLN	0	0.001	-0.004	38.206	0.000	0.000	0.000	0.000	0.000
302	A	455	MET	0	-0.039	0.004	37.173	0.001	0.001	0.000	0.000	0.000
303	A	456	ARG	1	0.832	0.914	32.506	0.057	0.057	0.000	0.000	0.000
304	A	457	THR	0	-0.064	-0.033	33.245	-0.002	-0.002	0.000	0.000	0.000
305	A	458	GLN	0	-0.051	-0.018	34.100	0.002	0.002	0.000	0.000	0.000
306	A	459	PRO	0	0.007	0.013	34.906	0.003	0.003	0.000	0.000	0.000
307	A	460	GLN	0	0.014	0.011	31.313	0.000	0.000	0.000	0.000	0.000
308	A	461	PHE	0	0.001	-0.017	28.339	0.002	0.002	0.000	0.000	0.000
309	A	462	VAL	0	0.001	0.010	29.059	0.003	0.003	0.000	0.000	0.000
310	A	463	ARG	1	0.804	0.867	19.189	-0.073	-0.073	0.000	0.000	0.000
311	A	464	ILE	0	-0.036	-0.016	26.579	0.005	0.005	0.000	0.000	0.000
312	A	465	THR	0	0.005	-0.001	25.118	0.005	0.005	0.000	0.000	0.000
313	A	466	GLY	0	-0.002	-0.012	25.967	-0.007	-0.007	0.000	0.000	0.000
314	A	467	ALA	0	-0.002	0.013	27.640	-0.008	-0.008	0.000	0.000	0.000

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