FMO DATABASE

FMODB ID: 49MRN

Calculation Name: 4AVY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AVY

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HWT0

Base Structure: X-ray

Registration Date: 2023-09-20

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	241
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2834976.164101
FMO2-HF: Nuclear repulsion	2744914.698887
FMO2-HF: Total energy	-90061.465214
FMO2-MP2: Total energy	-90323.697284

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.
-2.831	-0.342	-0.026	-1.108	-1.356	0

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 : -0.011 / q_NPA : -0.016

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].
3	A	3	PHE	0	-0.027	-0.009	3.831	-2.400	-0.242	-0.024	-1.052	-1.083
4	A	4	GLN	0	-0.025	-0.026	4.278	-0.489	-0.347	-0.001	-0.020	-0.121
5	A	5	HIS	0	0.002	-0.015	6.046	0.163	0.163	0.000	0.000	0.000
6	A	6	ASP	-1	-0.835	-0.901	6.809	-0.160	-0.160	0.000	0.000	0.000
7	A	7	ILE	0	-0.034	-0.010	8.958	0.015	0.015	0.000	0.000	0.000
8	A	8	TYR	0	-0.056	-0.059	10.902	-0.010	-0.010	0.000	0.000	0.000
9	A	9	ALA	0	0.021	0.011	13.245	-0.014	-0.014	0.000	0.000	0.000
10	A	10	GLY	0	-0.057	-0.021	14.805	0.009	0.009	0.000	0.000	0.000
11	A	11	GLN	0	-0.065	-0.028	15.858	0.017	0.017	0.000	0.000	0.000
12	A	12	GLN	0	-0.032	-0.014	18.134	-0.007	-0.007	0.000	0.000	0.000
13	A	13	VAL	0	0.024	0.011	15.428	0.010	0.010	0.000	0.000	0.000
14	A	14	LEU	0	0.004	0.014	18.687	-0.014	-0.014	0.000	0.000	0.000
15	A	15	VAL	0	-0.005	-0.005	16.692	0.011	0.011	0.000	0.000	0.000
16	A	16	THR	0	0.047	0.026	20.160	-0.010	-0.010	0.000	0.000	0.000
17	A	17	GLY	0	0.026	-0.003	21.884	0.006	0.006	0.000	0.000	0.000
18	A	18	GLY	0	0.000	-0.014	19.566	0.004	0.004	0.000	0.000	0.000
19	A	19	SER	0	-0.028	-0.024	19.359	-0.007	-0.007	0.000	0.000	0.000
20	A	20	SER	0	0.026	0.007	20.039	-0.007	-0.007	0.000	0.000	0.000
21	A	21	GLY	0	0.032	0.011	18.405	0.009	0.009	0.000	0.000	0.000
22	A	22	ILE	0	0.035	0.007	15.900	-0.006	-0.006	0.000	0.000	0.000
23	A	23	GLY	0	0.040	0.028	15.690	0.016	0.016	0.000	0.000	0.000
24	A	24	ALA	0	0.002	0.007	16.340	0.007	0.007	0.000	0.000	0.000
25	A	25	ALA	0	0.019	0.001	11.919	-0.018	-0.018	0.000	0.000	0.000
26	A	26	ILE	0	-0.014	-0.012	11.345	0.046	0.046	0.000	0.000	0.000
27	A	27	ALA	0	0.005	0.003	12.543	0.030	0.030	0.000	0.000	0.000
28	A	28	MET	0	0.012	0.001	10.028	-0.015	-0.015	0.000	0.000	0.000
29	A	29	GLN	0	-0.090	-0.043	5.222	0.151	0.151	0.000	0.000	0.000
30	A	30	PHE	0	0.052	0.008	8.643	0.098	0.098	0.000	0.000	0.000
31	A	31	ALA	0	0.018	0.020	11.360	-0.022	-0.022	0.000	0.000	0.000
32	A	32	GLU	-1	-0.962	-0.975	4.182	-0.215	-0.026	-0.001	-0.036	-0.152
33	A	33	LEU	0	-0.027	0.007	5.466	-0.078	-0.078	0.000	0.000	0.000
34	A	34	GLY	0	-0.007	-0.019	8.969	-0.025	-0.025	0.000	0.000	0.000
35	A	35	ALA	0	-0.025	0.006	12.378	-0.008	-0.008	0.000	0.000	0.000
36	A	36	GLU	-1	-0.899	-0.964	14.714	-0.125	-0.125	0.000	0.000	0.000
37	A	37	VAL	0	-0.030	-0.021	14.596	0.021	0.021	0.000	0.000	0.000
38	A	38	VAL	0	-0.022	0.003	17.908	-0.015	-0.015	0.000	0.000	0.000
39	A	39	ALA	0	0.001	-0.006	18.822	0.011	0.011	0.000	0.000	0.000
40	A	40	LEU	0	0.011	0.004	20.810	-0.006	-0.006	0.000	0.000	0.000
41	A	41	GLY	0	-0.027	-0.020	23.847	0.005	0.005	0.000	0.000	0.000
42	A	42	LEU	0	0.008	0.009	25.932	-0.002	-0.002	0.000	0.000	0.000
43	A	43	ASP	-1	-0.901	-0.951	26.598	-0.048	-0.048	0.000	0.000	0.000
44	A	44	ALA	0	-0.010	-0.014	24.739	-0.005	-0.005	0.000	0.000	0.000
45	A	45	ASP	-1	-0.855	-0.914	23.821	-0.078	-0.078	0.000	0.000	0.000
46	A	46	GLY	0	0.038	0.037	25.418	-0.004	-0.004	0.000	0.000	0.000
47	A	47	VAL	0	-0.050	-0.047	23.341	-0.007	-0.007	0.000	0.000	0.000
48	A	48	HIS	0	-0.040	-0.019	20.259	-0.017	-0.017	0.000	0.000	0.000
49	A	49	ALA	0	0.009	0.027	19.237	0.001	0.001	0.000	0.000	0.000
50	A	50	PRO	0	-0.038	-0.002	15.819	-0.018	-0.018	0.000	0.000	0.000
51	A	51	ARG	1	0.955	0.974	16.930	0.156	0.156	0.000	0.000	0.000
52	A	52	HIS	0	0.084	0.013	11.033	0.007	0.007	0.000	0.000	0.000
53	A	53	PRO	0	-0.077	-0.044	15.325	0.027	0.027	0.000	0.000	0.000
54	A	54	ARG	1	0.910	0.978	11.685	0.200	0.200	0.000	0.000	0.000
55	A	55	ILE	0	-0.027	0.002	13.793	0.021	0.021	0.000	0.000	0.000
56	A	56	ARG	1	0.830	0.901	17.947	0.036	0.036	0.000	0.000	0.000
57	A	57	ARG	1	0.814	0.887	20.519	0.095	0.095	0.000	0.000	0.000
58	A	58	GLU	-1	-0.836	-0.899	22.989	-0.036	-0.036	0.000	0.000	0.000
59	A	59	GLU	-1	-0.773	-0.878	26.228	-0.032	-0.032	0.000	0.000	0.000
60	A	60	LEU	0	-0.045	-0.040	28.657	0.001	0.001	0.000	0.000	0.000
61	A	61	ASP	-1	-0.808	-0.859	29.319	-0.010	-0.010	0.000	0.000	0.000
62	A	62	ILE	0	-0.004	-0.019	27.455	0.001	0.001	0.000	0.000	0.000
63	A	63	THR	0	-0.074	-0.061	30.994	0.002	0.002	0.000	0.000	0.000
64	A	64	ASP	-1	-0.887	-0.943	34.257	-0.013	-0.013	0.000	0.000	0.000
65	A	65	SER	0	0.005	-0.023	34.963	0.000	0.000	0.000	0.000	0.000
66	A	66	GLN	0	0.018	0.011	35.618	-0.001	-0.001	0.000	0.000	0.000
67	A	67	ARG	1	0.863	0.926	31.075	0.023	0.023	0.000	0.000	0.000
68	A	68	LEU	0	-0.020	-0.003	28.700	-0.001	-0.001	0.000	0.000	0.000
69	A	69	GLN	0	-0.048	-0.035	31.653	0.001	0.001	0.000	0.000	0.000
70	A	70	ARG	1	0.965	0.985	33.568	0.018	0.018	0.000	0.000	0.000
71	A	71	LEU	0	-0.022	0.002	26.520	-0.002	-0.002	0.000	0.000	0.000
72	A	72	PHE	0	0.013	-0.019	26.296	-0.001	-0.001	0.000	0.000	0.000
73	A	73	GLU	-1	-0.888	-0.940	30.040	-0.013	-0.013	0.000	0.000	0.000
74	A	74	ALA	0	-0.037	-0.004	30.773	-0.001	-0.001	0.000	0.000	0.000
75	A	75	LEU	0	-0.058	-0.017	25.078	-0.004	-0.004	0.000	0.000	0.000
76	A	76	PRO	0	-0.013	0.003	26.370	0.002	0.002	0.000	0.000	0.000
77	A	77	ARG	1	0.756	0.827	21.492	0.022	0.022	0.000	0.000	0.000
78	A	78	LEU	0	0.005	-0.006	21.989	-0.002	-0.002	0.000	0.000	0.000
79	A	79	ASP	-1	-0.744	-0.824	19.615	-0.006	-0.006	0.000	0.000	0.000
80	A	80	VAL	0	0.011	0.000	16.848	0.008	0.008	0.000	0.000	0.000
81	A	81	LEU	0	0.000	0.019	19.996	-0.008	-0.008	0.000	0.000	0.000
82	A	82	VAL	0	0.023	0.001	16.937	0.009	0.009	0.000	0.000	0.000
83	A	83	ASN	0	-0.037	-0.026	20.401	-0.014	-0.014	0.000	0.000	0.000
84	A	84	ASN	0	-0.012	-0.029	19.994	0.011	0.011	0.000	0.000	0.000
85	A	85	ALA	0	-0.054	-0.009	22.134	-0.003	-0.003	0.000	0.000	0.000
86	A	86	GLY	0	0.006	0.001	25.246	0.003	0.003	0.000	0.000	0.000
87	A	87	ILE	0	-0.061	-0.030	27.029	-0.003	-0.003	0.000	0.000	0.000
88	A	88	SER	0	0.003	-0.031	29.497	0.003	0.003	0.000	0.000	0.000
89	A	89	ARG	1	0.895	0.938	31.657	0.003	0.003	0.000	0.000	0.000
90	A	90	ASP	-1	-0.801	-0.875	32.920	0.003	0.003	0.000	0.000	0.000
91	A	91	ARG	1	0.932	0.945	35.327	-0.006	-0.006	0.000	0.000	0.000
92	A	92	GLU	-1	-0.870	-0.932	38.631	-0.003	-0.003	0.000	0.000	0.000
93	A	93	GLU	-1	-0.747	-0.864	34.156	0.006	0.006	0.000	0.000	0.000
94	A	94	TYR	0	-0.108	-0.075	39.085	0.001	0.001	0.000	0.000	0.000
95	A	95	ASP	-1	-0.813	-0.873	42.426	-0.001	-0.001	0.000	0.000	0.000
96	A	96	LEU	0	0.033	0.014	42.447	0.000	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.031	0.015	42.690	0.000	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.034	-0.047	38.325	-0.001	-0.001	0.000	0.000	0.000
99	A	99	PHE	0	0.006	0.001	38.269	0.001	0.001	0.000	0.000	0.000
100	A	100	GLU	-1	-0.873	-0.937	37.917	0.001	0.001	0.000	0.000	0.000
101	A	101	ARG	1	0.856	0.935	36.508	0.004	0.004	0.000	0.000	0.000
102	A	102	VAL	0	-0.004	0.003	32.667	0.000	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.005	-0.001	33.321	0.001	0.001	0.000	0.000	0.000
104	A	104	ARG	1	0.874	0.934	34.263	0.002	0.002	0.000	0.000	0.000
105	A	105	LEU	0	0.016	0.006	29.278	0.000	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.039	-0.025	29.257	0.000	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.009	0.005	29.436	0.003	0.003	0.000	0.000	0.000
108	A	108	SER	0	-0.028	-0.016	31.967	0.000	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.050	0.029	30.314	0.000	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.026	0.028	27.814	0.000	0.000	0.000	0.000	0.000
111	A	111	MET	0	-0.016	0.012	29.089	0.002	0.002	0.000	0.000	0.000
112	A	112	LEU	0	-0.014	-0.005	31.888	0.000	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.040	0.014	27.255	-0.001	-0.001	0.000	0.000	0.000
114	A	114	SER	0	-0.013	-0.028	27.902	0.001	0.001	0.000	0.000	0.000
115	A	115	GLN	0	0.025	0.014	28.885	0.001	0.001	0.000	0.000	0.000
116	A	116	LEU	0	-0.025	-0.006	30.651	-0.001	-0.001	0.000	0.000	0.000
117	A	117	ALA	0	0.006	0.008	26.220	-0.002	-0.002	0.000	0.000	0.000
118	A	118	ARG	1	0.737	0.848	28.292	-0.007	-0.007	0.000	0.000	0.000
119	A	119	PRO	0	0.025	0.011	29.891	0.000	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.003	0.004	27.173	-0.001	-0.001	0.000	0.000	0.000
121	A	121	LEU	0	-0.031	-0.013	23.444	0.000	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.049	0.034	26.314	0.001	0.001	0.000	0.000	0.000
123	A	123	GLN	0	-0.119	-0.054	27.965	-0.002	-0.002	0.000	0.000	0.000
124	A	124	ARG	1	0.898	0.932	24.146	0.014	0.014	0.000	0.000	0.000
125	A	125	GLY	0	0.008	0.028	24.777	0.001	0.001	0.000	0.000	0.000
126	A	126	GLY	0	0.032	0.014	21.545	-0.002	-0.002	0.000	0.000	0.000
127	A	127	SER	0	-0.071	-0.031	19.286	0.008	0.008	0.000	0.000	0.000
128	A	128	ILE	0	0.031	0.015	21.730	-0.002	-0.002	0.000	0.000	0.000
129	A	129	LEU	0	-0.005	0.006	16.480	0.005	0.005	0.000	0.000	0.000
130	A	130	ASN	0	-0.005	-0.016	20.600	-0.008	-0.008	0.000	0.000	0.000
131	A	131	ILE	0	0.027	0.022	18.390	0.009	0.009	0.000	0.000	0.000
132	A	132	ALA	0	0.016	0.002	22.151	-0.009	-0.009	0.000	0.000	0.000
133	A	133	SER	0	0.023	-0.009	23.738	-0.002	-0.002	0.000	0.000	0.000
134	A	134	MET	0	0.050	0.045	22.337	0.000	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.033	-0.022	26.156	-0.002	-0.002	0.000	0.000	0.000
136	A	136	SER	0	-0.007	-0.014	27.427	-0.001	-0.001	0.000	0.000	0.000
137	A	137	THR	0	-0.052	-0.010	28.179	0.000	0.000	0.000	0.000	0.000
138	A	138	PHE	0	-0.018	-0.008	27.907	-0.002	-0.002	0.000	0.000	0.000
139	A	139	GLY	0	0.077	0.040	32.069	0.000	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.006	-0.031	32.624	0.001	0.001	0.000	0.000	0.000
141	A	141	ALA	0	0.022	0.016	34.666	-0.001	-0.001	0.000	0.000	0.000
142	A	142	ASP	-1	-0.843	-0.909	34.962	0.008	0.008	0.000	0.000	0.000
143	A	143	ARG	1	0.797	0.901	30.595	-0.011	-0.011	0.000	0.000	0.000
144	A	144	PRO	0	0.038	0.027	34.376	0.002	0.002	0.000	0.000	0.000
145	A	145	ALA	0	0.048	0.034	35.999	0.001	0.001	0.000	0.000	0.000
146	A	146	TYR	0	-0.016	-0.016	25.631	0.001	0.001	0.000	0.000	0.000
147	A	147	SER	0	-0.031	-0.015	31.309	0.002	0.002	0.000	0.000	0.000
148	A	148	ALA	0	0.033	0.021	32.507	0.002	0.002	0.000	0.000	0.000
149	A	149	SER	0	-0.060	-0.038	31.249	0.001	0.001	0.000	0.000	0.000
150	A	150	LYS	1	0.892	0.945	25.274	-0.022	-0.022	0.000	0.000	0.000
151	A	151	GLY	0	0.042	0.033	29.222	0.003	0.003	0.000	0.000	0.000
152	A	152	ALA	0	-0.027	-0.017	31.830	0.001	0.001	0.000	0.000	0.000
153	A	153	ILE	0	0.028	0.020	26.175	0.000	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.000	0.026	26.700	0.002	0.002	0.000	0.000	0.000
155	A	155	GLN	0	0.050	0.018	28.729	0.002	0.002	0.000	0.000	0.000
156	A	156	LEU	0	0.013	0.021	29.802	-0.001	-0.001	0.000	0.000	0.000
157	A	157	THR	0	0.005	-0.008	25.040	0.001	0.001	0.000	0.000	0.000
158	A	158	ARG	1	0.910	0.947	27.969	-0.029	-0.029	0.000	0.000	0.000
159	A	159	SER	0	-0.020	-0.016	30.048	-0.002	-0.002	0.000	0.000	0.000
160	A	160	LEU	0	0.004	-0.004	29.288	-0.001	-0.001	0.000	0.000	0.000
161	A	161	ALA	0	-0.028	0.009	27.455	-0.001	-0.001	0.000	0.000	0.000
162	A	162	CYS	0	-0.090	-0.048	28.950	-0.001	-0.001	0.000	0.000	0.000
163	A	163	GLU	-1	-0.867	-0.912	32.451	0.006	0.006	0.000	0.000	0.000
164	A	164	TYR	0	0.005	-0.030	28.128	-0.001	-0.001	0.000	0.000	0.000
165	A	165	ALA	0	0.031	0.031	29.065	0.000	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.025	-0.017	29.995	-0.001	-0.001	0.000	0.000	0.000
167	A	167	GLU	-1	-0.845	-0.898	30.398	0.004	0.004	0.000	0.000	0.000
168	A	168	ARG	1	0.826	0.905	26.216	-0.001	-0.001	0.000	0.000	0.000
169	A	169	ILE	0	-0.001	0.016	25.014	0.002	0.002	0.000	0.000	0.000
170	A	170	ARG	1	0.790	0.901	18.150	-0.062	-0.062	0.000	0.000	0.000
171	A	171	VAL	0	0.024	0.006	23.464	0.003	0.003	0.000	0.000	0.000
172	A	172	ASN	0	-0.013	-0.014	20.398	-0.006	-0.006	0.000	0.000	0.000
173	A	173	ALA	0	0.014	0.000	21.491	-0.002	-0.002	0.000	0.000	0.000
174	A	174	ILE	0	0.053	0.038	15.248	0.005	0.005	0.000	0.000	0.000
175	A	175	ALA	0	-0.025	-0.004	19.501	-0.010	-0.010	0.000	0.000	0.000
176	A	176	PRO	0	0.008	0.008	18.241	0.004	0.004	0.000	0.000	0.000
177	A	177	GLY	0	0.010	-0.008	19.258	-0.007	-0.007	0.000	0.000	0.000
178	A	178	TRP	0	-0.053	-0.019	21.179	-0.005	-0.005	0.000	0.000	0.000
179	A	179	ILE	0	-0.023	-0.010	16.278	0.003	0.003	0.000	0.000	0.000
180	A	180	ASP	-1	-0.787	-0.870	18.073	-0.017	-0.017	0.000	0.000	0.000
181	A	181	THR	0	0.001	-0.006	17.550	-0.009	-0.009	0.000	0.000	0.000
182	A	182	PRO	0	0.024	-0.006	19.307	0.005	0.005	0.000	0.000	0.000
183	A	183	LEU	0	0.001	0.007	21.169	0.002	0.002	0.000	0.000	0.000
184	A	184	GLY	0	0.007	0.011	23.607	0.003	0.003	0.000	0.000	0.000
185	A	185	ALA	0	0.009	0.001	24.557	0.003	0.003	0.000	0.000	0.000
186	A	186	GLY	0	-0.002	-0.003	25.705	0.001	0.001	0.000	0.000	0.000
187	A	187	LEU	0	-0.007	-0.005	25.593	0.002	0.002	0.000	0.000	0.000
188	A	188	LYS	1	0.818	0.886	21.657	0.016	0.016	0.000	0.000	0.000
189	A	189	ALA	0	-0.031	-0.005	27.454	0.001	0.001	0.000	0.000	0.000
190	A	190	ASP	-1	-0.870	-0.913	30.723	0.009	0.009	0.000	0.000	0.000
191	A	191	VAL	0	0.046	0.002	30.957	0.002	0.002	0.000	0.000	0.000
192	A	192	GLU	-1	-0.776	-0.852	31.964	0.019	0.019	0.000	0.000	0.000
193	A	193	ALA	0	0.000	0.004	30.807	0.002	0.002	0.000	0.000	0.000
194	A	194	THR	0	0.015	0.009	26.495	0.003	0.003	0.000	0.000	0.000
195	A	195	ARG	1	0.825	0.901	28.156	-0.017	-0.017	0.000	0.000	0.000
196	A	196	ARG	1	0.853	0.904	30.268	-0.013	-0.013	0.000	0.000	0.000
197	A	197	ILE	0	-0.001	0.000	25.010	0.002	0.002	0.000	0.000	0.000
198	A	198	MET	0	-0.008	0.010	22.498	0.005	0.005	0.000	0.000	0.000
199	A	199	GLN	0	-0.017	0.001	26.408	0.002	0.002	0.000	0.000	0.000
200	A	200	ARG	1	0.877	0.950	28.204	-0.028	-0.028	0.000	0.000	0.000
201	A	201	THR	0	-0.008	-0.020	21.592	0.001	0.001	0.000	0.000	0.000
202	A	202	PRO	0	-0.011	0.008	22.620	0.002	0.002	0.000	0.000	0.000
203	A	203	LEU	0	-0.032	-0.019	16.444	0.003	0.003	0.000	0.000	0.000
204	A	204	ALA	0	-0.039	-0.002	20.248	0.003	0.003	0.000	0.000	0.000
205	A	205	ARG	1	0.786	0.841	13.130	-0.077	-0.077	0.000	0.000	0.000
206	A	206	TRP	0	0.002	-0.003	18.962	0.002	0.002	0.000	0.000	0.000
207	A	207	GLY	0	0.019	0.016	15.775	0.006	0.006	0.000	0.000	0.000
208	A	208	GLU	-1	-0.883	-0.950	12.291	-0.052	-0.052	0.000	0.000	0.000
209	A	209	ALA	0	0.015	-0.006	13.022	0.027	0.027	0.000	0.000	0.000
210	A	210	PRO	0	0.029	-0.004	8.218	0.045	0.045	0.000	0.000	0.000
211	A	211	GLU	-1	-0.746	-0.820	8.892	0.219	0.219	0.000	0.000	0.000
212	A	212	VAL	0	-0.024	-0.014	10.516	0.035	0.035	0.000	0.000	0.000
213	A	213	ALA	0	0.007	0.000	9.838	0.014	0.014	0.000	0.000	0.000
214	A	214	SER	0	0.010	0.018	7.116	0.017	0.017	0.000	0.000	0.000
215	A	215	ALA	0	0.022	0.005	8.741	-0.025	-0.025	0.000	0.000	0.000
216	A	216	ALA	0	-0.007	-0.015	12.132	-0.035	-0.035	0.000	0.000	0.000
217	A	217	ALA	0	0.021	0.019	9.072	-0.049	-0.049	0.000	0.000	0.000
218	A	218	PHE	0	0.003	0.017	11.120	-0.062	-0.062	0.000	0.000	0.000
219	A	219	LEU	0	-0.003	-0.005	12.272	-0.057	-0.057	0.000	0.000	0.000
220	A	220	CYS	0	-0.032	0.000	14.860	-0.035	-0.035	0.000	0.000	0.000
221	A	221	GLY	0	0.069	0.051	13.941	-0.015	-0.015	0.000	0.000	0.000
222	A	222	PRO	0	0.006	-0.021	13.938	-0.008	-0.008	0.000	0.000	0.000
223	A	223	GLY	0	-0.008	0.005	14.422	-0.014	-0.014	0.000	0.000	0.000
224	A	224	ALA	0	-0.011	0.001	15.383	-0.006	-0.006	0.000	0.000	0.000
225	A	225	SER	0	0.004	-0.004	17.873	-0.003	-0.003	0.000	0.000	0.000
226	A	226	PHE	0	-0.022	-0.008	20.649	-0.003	-0.003	0.000	0.000	0.000
227	A	227	VAL	0	-0.032	-0.005	19.414	-0.001	-0.001	0.000	0.000	0.000
228	A	228	THR	0	0.049	0.017	22.135	0.005	0.005	0.000	0.000	0.000
229	A	229	GLY	0	0.038	0.021	24.548	-0.003	-0.003	0.000	0.000	0.000
230	A	230	ALA	0	-0.056	-0.014	22.185	-0.002	-0.002	0.000	0.000	0.000
231	A	231	VAL	0	-0.010	-0.019	22.505	0.003	0.003	0.000	0.000	0.000
232	A	232	LEU	0	0.005	0.010	15.417	-0.003	-0.003	0.000	0.000	0.000
233	A	233	ALA	0	0.011	0.007	19.325	0.003	0.003	0.000	0.000	0.000
234	A	234	VAL	0	-0.002	-0.005	14.105	0.006	0.006	0.000	0.000	0.000
235	A	235	ASP	-1	-0.776	-0.916	17.191	0.053	0.053	0.000	0.000	0.000
236	A	236	GLY	0	0.041	0.023	18.031	-0.005	-0.005	0.000	0.000	0.000
237	A	237	GLY	0	0.034	0.008	19.156	-0.001	-0.001	0.000	0.000	0.000
238	A	238	TYR	0	-0.033	-0.012	22.232	-0.005	-0.005	0.000	0.000	0.000
239	A	239	LEU	0	-0.032	-0.043	23.682	-0.003	-0.003	0.000	0.000	0.000
240	A	240	CYS	0	-0.074	-0.033	24.820	-0.002	-0.002	0.000	0.000	0.000
241	A	241	ALA	0	-0.030	0.009	27.323	-0.002	-0.002	0.000	0.000	0.000

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