FMO DATABASE

FMODB ID: G69V1

Calculation Name: 1VM7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VM7

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X055

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	299
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4221740.08424
FMO2-HF: Nuclear repulsion	4108719.545216
FMO2-HF: Total energy	-113020.539024
FMO2-MP2: Total energy	-113355.833342

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.
-11.275	-7.344	0.072	-2.139	-1.862	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 : -0.023 / q_NPA : -0.004

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].
3	A	3	LEU	0	-0.031	-0.008	3.219	-5.564	-1.797	0.073	-2.126	-1.713
4	A	4	VAL	0	-0.001	-0.010	4.378	0.759	0.923	-0.001	-0.013	-0.149
5	A	5	ILE	0	0.014	0.013	6.736	0.249	0.249	0.000	0.000	0.000
6	A	6	SER	0	-0.018	-0.031	10.144	0.144	0.144	0.000	0.000	0.000
7	A	7	VAL	0	-0.073	-0.035	12.946	0.006	0.006	0.000	0.000	0.000
8	A	8	VAL	0	0.008	0.004	16.366	0.020	0.020	0.000	0.000	0.000
9	A	9	GLY	0	0.017	0.001	19.339	0.007	0.007	0.000	0.000	0.000
10	A	10	SER	0	-0.008	-0.017	22.369	0.005	0.005	0.000	0.000	0.000
11	A	11	SER	0	0.017	0.000	23.313	-0.004	-0.004	0.000	0.000	0.000
12	A	12	ASN	0	-0.078	-0.054	25.406	0.005	0.005	0.000	0.000	0.000
13	A	13	ILE	0	-0.010	0.004	28.402	0.003	0.003	0.000	0.000	0.000
14	A	14	ASP	-1	-0.830	-0.923	30.954	-0.108	-0.108	0.000	0.000	0.000
15	A	15	ILE	0	-0.020	-0.022	33.104	0.008	0.008	0.000	0.000	0.000
16	A	16	VAL	0	-0.003	0.003	35.737	-0.001	-0.001	0.000	0.000	0.000
17	A	17	LEU	0	-0.023	-0.026	38.419	0.006	0.006	0.000	0.000	0.000
18	A	18	LYS	1	0.860	0.926	41.018	0.031	0.031	0.000	0.000	0.000
19	A	19	VAL	0	0.005	-0.008	44.003	0.004	0.004	0.000	0.000	0.000
20	A	20	ASP	-1	-0.758	-0.840	47.634	-0.031	-0.031	0.000	0.000	0.000
21	A	21	HIS	1	0.768	0.855	50.675	0.034	0.034	0.000	0.000	0.000
22	A	22	PHE	0	0.020	0.026	45.133	0.001	0.001	0.000	0.000	0.000
23	A	23	THR	0	-0.045	-0.037	48.951	0.003	0.003	0.000	0.000	0.000
24	A	24	LYS	1	0.861	0.924	51.273	0.034	0.034	0.000	0.000	0.000
25	A	25	PRO	0	0.050	0.005	53.760	0.000	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.006	0.004	54.880	0.002	0.002	0.000	0.000	0.000
27	A	27	GLU	-1	-0.809	-0.859	54.486	-0.034	-0.034	0.000	0.000	0.000
28	A	28	THR	0	0.004	0.003	53.152	-0.002	-0.002	0.000	0.000	0.000
29	A	29	GLN	0	-0.023	-0.047	50.497	0.004	0.004	0.000	0.000	0.000
30	A	30	LYS	1	0.891	0.945	48.794	0.023	0.023	0.000	0.000	0.000
31	A	31	ALA	0	0.043	0.030	45.140	0.000	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.051	-0.037	46.545	0.003	0.003	0.000	0.000	0.000
33	A	33	GLU	-1	-0.823	-0.894	41.406	-0.025	-0.025	0.000	0.000	0.000
34	A	34	MET	0	-0.013	-0.006	39.192	-0.004	-0.004	0.000	0.000	0.000
35	A	35	ASN	0	-0.074	-0.029	36.208	0.007	0.007	0.000	0.000	0.000
36	A	36	VAL	0	0.024	0.014	32.421	-0.005	-0.005	0.000	0.000	0.000
37	A	37	PHE	0	-0.001	0.002	30.301	0.007	0.007	0.000	0.000	0.000
38	A	38	PRO	0	0.018	0.022	25.576	-0.005	-0.005	0.000	0.000	0.000
39	A	39	GLY	0	0.044	0.022	26.956	0.003	0.003	0.000	0.000	0.000
40	A	40	GLY	0	-0.002	0.007	25.981	-0.006	-0.006	0.000	0.000	0.000
41	A	41	LYS	1	0.810	0.877	24.835	0.215	0.215	0.000	0.000	0.000
42	A	42	GLY	0	0.038	0.026	21.305	-0.017	-0.017	0.000	0.000	0.000
43	A	43	ALA	0	0.033	0.012	19.993	-0.023	-0.023	0.000	0.000	0.000
44	A	44	ASN	0	-0.014	-0.010	20.311	0.018	0.018	0.000	0.000	0.000
45	A	45	GLN	0	-0.047	-0.010	18.557	-0.028	-0.028	0.000	0.000	0.000
46	A	46	ALA	0	0.042	0.022	15.839	-0.023	-0.023	0.000	0.000	0.000
47	A	47	VAL	0	-0.002	-0.013	15.609	0.011	0.011	0.000	0.000	0.000
48	A	48	THR	0	-0.057	-0.034	17.326	0.045	0.045	0.000	0.000	0.000
49	A	49	VAL	0	-0.007	0.000	11.634	0.034	0.034	0.000	0.000	0.000
50	A	50	ALA	0	-0.025	0.010	12.389	0.047	0.047	0.000	0.000	0.000
51	A	51	LYS	1	0.836	0.915	13.120	0.092	0.092	0.000	0.000	0.000
52	A	52	ILE	0	-0.024	-0.022	14.692	0.057	0.057	0.000	0.000	0.000
53	A	53	GLY	0	0.053	0.010	10.984	0.025	0.025	0.000	0.000	0.000
54	A	54	GLU	-1	-0.973	-0.982	9.875	0.723	0.723	0.000	0.000	0.000
55	A	55	LYS	1	0.837	0.911	5.332	-1.037	-1.037	0.000	0.000	0.000
56	A	56	GLY	0	0.015	0.038	7.929	-0.222	-0.222	0.000	0.000	0.000
57	A	57	CYS	0	-0.048	-0.041	10.656	-0.080	-0.080	0.000	0.000	0.000
58	A	58	ARG	1	0.951	1.014	8.087	1.183	1.183	0.000	0.000	0.000
59	A	59	PHE	0	0.010	-0.005	12.494	-0.024	-0.024	0.000	0.000	0.000
60	A	60	VAL	0	0.000	0.014	16.151	0.039	0.039	0.000	0.000	0.000
61	A	61	THR	0	0.006	-0.008	18.655	0.015	0.015	0.000	0.000	0.000
62	A	62	CYS	0	-0.028	0.013	21.956	0.004	0.004	0.000	0.000	0.000
63	A	63	ILE	0	-0.011	-0.006	23.848	0.009	0.009	0.000	0.000	0.000
64	A	64	GLY	0	0.063	0.024	27.039	-0.001	-0.001	0.000	0.000	0.000
65	A	65	ASN	0	-0.083	-0.067	28.884	0.001	0.001	0.000	0.000	0.000
66	A	66	ASP	-1	-0.724	-0.814	31.161	-0.077	-0.077	0.000	0.000	0.000
67	A	67	ASP	-1	-0.788	-0.882	30.955	-0.055	-0.055	0.000	0.000	0.000
68	A	68	TYR	0	-0.022	-0.028	30.677	-0.001	-0.001	0.000	0.000	0.000
69	A	69	SER	0	-0.010	-0.015	27.417	-0.004	-0.004	0.000	0.000	0.000
70	A	70	ASP	-1	-0.812	-0.895	26.241	-0.060	-0.060	0.000	0.000	0.000
71	A	71	LEU	0	0.009	0.011	26.185	0.003	0.003	0.000	0.000	0.000
72	A	72	LEU	0	-0.036	-0.019	24.199	0.003	0.003	0.000	0.000	0.000
73	A	73	ILE	0	0.004	0.013	21.764	-0.009	-0.009	0.000	0.000	0.000
74	A	74	GLU	-1	-0.910	-0.943	21.132	-0.009	-0.009	0.000	0.000	0.000
75	A	75	ASN	0	-0.126	-0.083	21.366	0.022	0.022	0.000	0.000	0.000
76	A	76	TYR	0	-0.012	-0.039	18.318	0.007	0.007	0.000	0.000	0.000
77	A	77	GLU	-1	-0.850	-0.934	16.836	-0.047	-0.047	0.000	0.000	0.000
78	A	78	LYS	1	0.861	0.932	16.464	-0.019	-0.019	0.000	0.000	0.000
79	A	79	LEU	0	-0.041	-0.009	15.733	0.039	0.039	0.000	0.000	0.000
80	A	80	GLY	0	0.028	0.016	12.250	0.001	0.001	0.000	0.000	0.000
81	A	81	ILE	0	-0.057	-0.022	12.062	-0.073	-0.073	0.000	0.000	0.000
82	A	82	THR	0	-0.030	-0.017	12.392	0.010	0.010	0.000	0.000	0.000
83	A	83	GLY	0	0.052	0.016	15.072	-0.053	-0.053	0.000	0.000	0.000
84	A	84	TYR	0	-0.038	-0.008	16.968	-0.006	-0.006	0.000	0.000	0.000
85	A	85	ILE	0	0.005	0.003	20.446	0.011	0.011	0.000	0.000	0.000
86	A	86	ARG	1	0.798	0.891	23.455	0.089	0.089	0.000	0.000	0.000
87	A	87	VAL	0	0.008	0.002	26.785	0.001	0.001	0.000	0.000	0.000
88	A	88	SER	0	-0.011	-0.011	30.026	0.004	0.004	0.000	0.000	0.000
89	A	89	LEU	0	-0.026	0.004	32.904	0.008	0.008	0.000	0.000	0.000
90	A	90	PRO	0	-0.002	-0.003	32.908	-0.001	-0.001	0.000	0.000	0.000
91	A	91	THR	0	0.029	-0.020	28.599	-0.012	-0.012	0.000	0.000	0.000
92	A	92	GLY	0	0.000	0.022	30.081	0.008	0.008	0.000	0.000	0.000
93	A	93	ARG	1	0.828	0.896	31.274	0.085	0.085	0.000	0.000	0.000
94	A	94	ALA	0	0.008	0.028	33.689	-0.003	-0.003	0.000	0.000	0.000
95	A	95	PHE	0	-0.031	-0.019	35.448	0.005	0.005	0.000	0.000	0.000
96	A	96	ILE	0	0.024	0.009	34.741	-0.001	-0.001	0.000	0.000	0.000
97	A	97	GLU	-1	-0.736	-0.820	39.360	-0.047	-0.047	0.000	0.000	0.000
98	A	98	VAL	0	0.021	-0.007	40.033	-0.003	-0.003	0.000	0.000	0.000
99	A	99	ASP	-1	-0.822	-0.878	43.290	-0.043	-0.043	0.000	0.000	0.000
100	A	100	LYS	1	0.863	0.899	45.761	0.032	0.032	0.000	0.000	0.000
101	A	101	THR	0	-0.130	-0.085	47.532	0.001	0.001	0.000	0.000	0.000
102	A	102	GLY	0	0.016	0.012	43.302	-0.001	-0.001	0.000	0.000	0.000
103	A	103	GLN	0	-0.019	0.007	42.284	-0.002	-0.002	0.000	0.000	0.000
104	A	104	ASN	0	-0.021	-0.029	38.777	0.000	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.788	0.869	41.951	0.055	0.055	0.000	0.000	0.000
106	A	106	ILE	0	0.039	0.010	36.289	0.003	0.003	0.000	0.000	0.000
107	A	107	ILE	0	-0.024	0.007	39.967	-0.002	-0.002	0.000	0.000	0.000
108	A	108	ILE	0	0.040	0.013	34.102	0.002	0.002	0.000	0.000	0.000
109	A	109	PHE	0	-0.035	0.000	35.296	0.001	0.001	0.000	0.000	0.000
110	A	110	PRO	0	0.063	0.016	32.751	-0.001	-0.001	0.000	0.000	0.000
111	A	111	GLY	0	0.030	0.014	31.822	-0.005	-0.005	0.000	0.000	0.000
112	A	112	ALA	0	0.013	0.002	28.953	-0.006	-0.006	0.000	0.000	0.000
113	A	113	ASN	0	0.022	0.011	27.128	-0.022	-0.022	0.000	0.000	0.000
114	A	114	ALA	0	-0.009	-0.001	28.730	-0.013	-0.013	0.000	0.000	0.000
115	A	115	GLU	-1	-0.868	-0.941	29.910	-0.136	-0.136	0.000	0.000	0.000
116	A	116	LEU	0	0.001	0.015	22.573	-0.002	-0.002	0.000	0.000	0.000
117	A	117	LYS	1	0.826	0.920	26.887	0.143	0.143	0.000	0.000	0.000
118	A	118	LYS	1	0.855	0.900	25.600	0.183	0.183	0.000	0.000	0.000
119	A	119	GLU	-1	-0.885	-0.948	25.304	-0.209	-0.209	0.000	0.000	0.000
120	A	120	LEU	0	-0.064	-0.028	24.733	0.006	0.006	0.000	0.000	0.000
121	A	121	ILE	0	-0.018	0.001	19.762	-0.012	-0.012	0.000	0.000	0.000
122	A	122	ASP	-1	-0.816	-0.869	17.944	-0.366	-0.366	0.000	0.000	0.000
123	A	123	TRP	0	0.040	-0.012	17.594	-0.063	-0.063	0.000	0.000	0.000
124	A	124	ASN	0	-0.016	0.002	15.604	-0.004	-0.004	0.000	0.000	0.000
125	A	125	THR	0	-0.014	-0.032	13.040	-0.079	-0.079	0.000	0.000	0.000
126	A	126	LEU	0	-0.043	-0.023	12.844	-0.108	-0.108	0.000	0.000	0.000
127	A	127	SER	0	-0.072	-0.043	13.465	-0.086	-0.086	0.000	0.000	0.000
128	A	128	GLU	-1	-0.945	-0.971	9.295	-0.972	-0.972	0.000	0.000	0.000
129	A	129	SER	0	-0.110	-0.040	8.572	-0.302	-0.302	0.000	0.000	0.000
130	A	130	ASP	-1	-0.790	-0.883	6.700	-3.119	-3.119	0.000	0.000	0.000
131	A	131	ILE	0	-0.063	-0.037	9.954	0.197	0.197	0.000	0.000	0.000
132	A	132	LEU	0	-0.012	0.003	12.348	0.043	0.043	0.000	0.000	0.000
133	A	133	LEU	0	-0.049	-0.022	14.812	0.047	0.047	0.000	0.000	0.000
134	A	134	LEU	0	0.014	0.012	17.713	0.029	0.029	0.000	0.000	0.000
135	A	135	GLN	0	0.018	-0.020	20.292	0.025	0.025	0.000	0.000	0.000
136	A	136	ASN	0	-0.053	-0.041	24.498	-0.014	-0.014	0.000	0.000	0.000
137	A	137	GLU	-1	-0.809	-0.863	26.832	-0.166	-0.166	0.000	0.000	0.000
138	A	138	ILE	0	-0.007	0.003	23.816	0.010	0.010	0.000	0.000	0.000
139	A	139	PRO	0	-0.024	-0.003	28.037	0.002	0.002	0.000	0.000	0.000
140	A	140	PHE	0	0.105	0.047	28.329	-0.015	-0.015	0.000	0.000	0.000
141	A	141	GLU	-1	-0.841	-0.909	28.388	-0.218	-0.218	0.000	0.000	0.000
142	A	142	THR	0	0.001	-0.027	23.993	-0.009	-0.009	0.000	0.000	0.000
143	A	143	THR	0	0.016	0.012	23.931	-0.029	-0.029	0.000	0.000	0.000
144	A	144	LEU	0	-0.031	-0.013	24.144	-0.028	-0.028	0.000	0.000	0.000
145	A	145	GLU	-1	-0.828	-0.900	24.861	-0.296	-0.296	0.000	0.000	0.000
146	A	146	CYS	0	-0.057	-0.040	20.208	-0.022	-0.022	0.000	0.000	0.000
147	A	147	ALA	0	0.015	0.004	20.707	-0.045	-0.045	0.000	0.000	0.000
148	A	148	LYS	1	0.803	0.893	21.675	0.241	0.241	0.000	0.000	0.000
149	A	149	ARG	1	0.788	0.877	21.261	0.306	0.306	0.000	0.000	0.000
150	A	150	PHE	0	-0.066	-0.008	12.807	-0.010	-0.010	0.000	0.000	0.000
151	A	151	ASN	0	-0.023	0.001	13.404	0.088	0.088	0.000	0.000	0.000
152	A	152	GLY	0	0.042	-0.001	13.050	-0.135	-0.135	0.000	0.000	0.000
153	A	153	ILE	0	-0.051	-0.019	11.961	0.134	0.134	0.000	0.000	0.000
154	A	154	VAL	0	0.025	0.022	14.838	-0.018	-0.018	0.000	0.000	0.000
155	A	155	ILE	0	-0.025	-0.023	15.757	0.048	0.048	0.000	0.000	0.000
156	A	156	PHE	0	0.025	0.001	19.544	0.017	0.017	0.000	0.000	0.000
157	A	157	ASP	-1	-0.773	-0.890	23.126	-0.250	-0.250	0.000	0.000	0.000
158	A	158	PRO	0	-0.041	0.000	24.930	0.011	0.011	0.000	0.000	0.000
159	A	159	ALA	0	0.003	0.015	27.647	0.021	0.021	0.000	0.000	0.000
160	A	160	PRO	0	-0.003	-0.029	28.680	-0.004	-0.004	0.000	0.000	0.000
161	A	161	ALA	0	0.087	0.036	31.565	-0.009	-0.009	0.000	0.000	0.000
162	A	162	GLN	0	-0.072	-0.042	33.322	-0.002	-0.002	0.000	0.000	0.000
163	A	163	GLY	0	0.004	-0.006	33.999	-0.005	-0.005	0.000	0.000	0.000
164	A	164	ILE	0	-0.029	0.013	30.356	-0.009	-0.009	0.000	0.000	0.000
165	A	165	ASN	0	0.000	-0.007	32.352	0.003	0.003	0.000	0.000	0.000
166	A	166	GLU	-1	-0.872	-0.962	31.756	-0.194	-0.194	0.000	0.000	0.000
167	A	167	GLU	-1	-0.834	-0.880	30.021	-0.257	-0.257	0.000	0.000	0.000
168	A	168	ILE	0	0.037	0.009	25.381	-0.015	-0.015	0.000	0.000	0.000
169	A	169	PHE	0	-0.006	-0.006	26.177	-0.028	-0.028	0.000	0.000	0.000
170	A	170	GLN	0	-0.016	0.003	26.147	-0.016	-0.016	0.000	0.000	0.000
171	A	171	TYR	0	-0.077	-0.059	23.008	-0.016	-0.016	0.000	0.000	0.000
172	A	172	LEU	0	-0.038	0.009	21.611	-0.042	-0.042	0.000	0.000	0.000
173	A	173	ASP	-1	-0.810	-0.912	17.730	-0.636	-0.636	0.000	0.000	0.000
174	A	174	TYR	0	-0.024	-0.034	16.139	0.050	0.050	0.000	0.000	0.000
175	A	175	LEU	0	0.021	0.035	21.369	0.002	0.002	0.000	0.000	0.000
176	A	176	THR	0	-0.022	-0.016	22.111	0.000	0.000	0.000	0.000	0.000
177	A	177	PRO	0	0.031	0.031	25.429	0.011	0.011	0.000	0.000	0.000
178	A	178	ASN	0	0.005	-0.016	29.104	0.011	0.011	0.000	0.000	0.000
179	A	179	GLU	-1	-0.820	-0.904	31.014	-0.132	-0.132	0.000	0.000	0.000
180	A	180	LYS	1	0.842	0.897	34.493	0.120	0.120	0.000	0.000	0.000
181	A	181	GLU	-1	-0.843	-0.920	30.177	-0.198	-0.198	0.000	0.000	0.000
182	A	182	ILE	0	0.001	0.003	31.427	-0.001	-0.001	0.000	0.000	0.000
183	A	183	GLU	-1	-0.833	-0.894	33.959	-0.120	-0.120	0.000	0.000	0.000
184	A	184	ALA	0	-0.013	-0.006	36.521	0.004	0.004	0.000	0.000	0.000
185	A	185	LEU	0	0.022	0.008	31.344	0.001	0.001	0.000	0.000	0.000
186	A	186	SER	0	-0.017	-0.026	35.604	-0.002	-0.002	0.000	0.000	0.000
187	A	187	LYS	1	0.795	0.898	37.442	0.117	0.117	0.000	0.000	0.000
188	A	188	ASP	-1	-0.883	-0.949	37.811	-0.136	-0.136	0.000	0.000	0.000
189	A	189	PHE	0	-0.032	-0.028	34.014	0.001	0.001	0.000	0.000	0.000
190	A	190	PHE	0	-0.014	-0.012	33.521	0.002	0.002	0.000	0.000	0.000
191	A	191	GLY	0	0.032	0.035	39.634	0.006	0.006	0.000	0.000	0.000
192	A	192	GLU	-1	-0.981	-0.996	41.679	-0.108	-0.108	0.000	0.000	0.000
193	A	193	PHE	0	0.032	0.021	36.990	-0.008	-0.008	0.000	0.000	0.000
194	A	194	LEU	0	-0.036	0.011	40.567	0.006	0.006	0.000	0.000	0.000
195	A	195	THR	0	-0.025	-0.048	37.756	0.003	0.003	0.000	0.000	0.000
196	A	196	VAL	0	0.058	0.028	33.116	-0.006	-0.006	0.000	0.000	0.000
197	A	197	GLU	-1	-0.832	-0.918	33.337	-0.155	-0.155	0.000	0.000	0.000
198	A	198	LYS	1	0.839	0.925	33.838	0.143	0.143	0.000	0.000	0.000
199	A	199	ALA	0	0.070	0.033	34.844	-0.004	-0.004	0.000	0.000	0.000
200	A	200	ALA	0	0.011	-0.002	29.888	-0.010	-0.010	0.000	0.000	0.000
201	A	201	GLU	-1	-0.812	-0.903	30.422	-0.182	-0.182	0.000	0.000	0.000
202	A	202	LYS	1	0.851	0.927	32.138	0.154	0.154	0.000	0.000	0.000
203	A	203	PHE	0	0.011	0.005	29.196	-0.004	-0.004	0.000	0.000	0.000
204	A	204	LEU	0	-0.051	-0.012	26.352	-0.012	-0.012	0.000	0.000	0.000
205	A	205	GLU	-1	-0.921	-0.942	29.015	-0.178	-0.178	0.000	0.000	0.000
206	A	206	LEU	0	-0.044	-0.006	30.658	0.003	0.003	0.000	0.000	0.000
207	A	207	GLY	0	0.014	0.007	27.487	-0.006	-0.006	0.000	0.000	0.000
208	A	208	VAL	0	-0.043	0.002	24.686	-0.032	-0.032	0.000	0.000	0.000
209	A	209	LYS	1	0.820	0.919	20.396	0.441	0.441	0.000	0.000	0.000
210	A	210	ASN	0	-0.036	-0.029	19.560	0.039	0.039	0.000	0.000	0.000
211	A	211	VAL	0	-0.019	0.002	23.229	-0.006	-0.006	0.000	0.000	0.000
212	A	212	ILE	0	-0.014	-0.012	20.820	0.008	0.008	0.000	0.000	0.000
213	A	213	VAL	0	-0.003	-0.003	25.445	0.006	0.006	0.000	0.000	0.000
214	A	214	LYS	1	0.811	0.897	24.474	0.280	0.280	0.000	0.000	0.000
215	A	215	LEU	0	0.000	-0.023	28.884	0.011	0.011	0.000	0.000	0.000
216	A	216	GLY	0	0.025	0.015	30.988	0.013	0.013	0.000	0.000	0.000
217	A	217	ASP	-1	-0.856	-0.935	31.468	-0.092	-0.092	0.000	0.000	0.000
218	A	218	LYS	1	0.774	0.872	33.675	0.129	0.129	0.000	0.000	0.000
219	A	219	GLY	0	0.001	0.028	29.743	-0.002	-0.002	0.000	0.000	0.000
220	A	220	VAL	0	-0.007	0.002	24.897	-0.004	-0.004	0.000	0.000	0.000
221	A	221	LEU	0	-0.013	0.000	28.215	0.008	0.008	0.000	0.000	0.000
222	A	222	LEU	0	-0.009	0.015	22.036	-0.017	-0.017	0.000	0.000	0.000
223	A	223	VAL	0	-0.011	-0.016	25.917	0.020	0.020	0.000	0.000	0.000
224	A	224	ASN	0	0.063	0.016	22.176	0.002	0.002	0.000	0.000	0.000
225	A	225	LYS	1	0.954	0.971	22.289	0.365	0.365	0.000	0.000	0.000
226	A	226	ASN	0	-0.057	-0.033	22.890	-0.002	-0.002	0.000	0.000	0.000
227	A	227	GLU	-1	-0.825	-0.884	25.506	-0.195	-0.195	0.000	0.000	0.000
228	A	228	LYS	1	0.837	0.904	27.572	0.162	0.162	0.000	0.000	0.000
229	A	229	LYS	1	0.823	0.904	25.106	0.253	0.253	0.000	0.000	0.000
230	A	230	HIS	0	-0.059	-0.040	27.834	-0.009	-0.009	0.000	0.000	0.000
231	A	231	PHE	0	0.009	0.001	23.060	0.004	0.004	0.000	0.000	0.000
232	A	232	PRO	0	0.015	0.000	27.908	0.002	0.002	0.000	0.000	0.000
233	A	233	THR	0	0.035	0.016	28.104	-0.008	-0.008	0.000	0.000	0.000
234	A	234	PHE	0	0.000	0.007	24.083	0.014	0.014	0.000	0.000	0.000
235	A	235	LYS	1	0.864	0.913	29.518	0.081	0.081	0.000	0.000	0.000
236	A	236	VAL	0	0.028	0.033	29.311	0.009	0.009	0.000	0.000	0.000
237	A	237	LYS	1	0.871	0.921	32.695	0.031	0.031	0.000	0.000	0.000
238	A	238	ALA	0	0.030	0.019	33.579	0.003	0.003	0.000	0.000	0.000
239	A	239	VAL	0	-0.067	-0.040	34.088	0.005	0.005	0.000	0.000	0.000
240	A	240	ASP	-1	-0.774	-0.872	32.869	-0.076	-0.076	0.000	0.000	0.000
241	A	241	THR	0	0.013	0.011	31.389	0.000	0.000	0.000	0.000	0.000
242	A	242	THR	0	-0.060	-0.049	29.697	-0.017	-0.017	0.000	0.000	0.000
243	A	243	ALA	0	0.014	0.009	25.611	0.003	0.003	0.000	0.000	0.000
244	A	244	ALA	0	0.043	0.033	25.316	-0.014	-0.014	0.000	0.000	0.000
245	A	245	GLY	0	-0.032	-0.024	25.181	-0.014	-0.014	0.000	0.000	0.000
246	A	246	ASP	-1	-0.753	-0.862	22.688	-0.242	-0.242	0.000	0.000	0.000
247	A	247	VAL	0	0.036	0.015	20.929	-0.030	-0.030	0.000	0.000	0.000
248	A	248	PHE	0	-0.029	-0.015	20.323	-0.025	-0.025	0.000	0.000	0.000
249	A	249	ASN	0	0.029	0.005	19.940	-0.015	-0.015	0.000	0.000	0.000
250	A	250	GLY	0	0.041	0.025	16.611	-0.065	-0.065	0.000	0.000	0.000
251	A	251	ALA	0	0.017	0.002	15.395	-0.053	-0.053	0.000	0.000	0.000
252	A	252	PHE	0	-0.055	-0.028	15.533	-0.052	-0.052	0.000	0.000	0.000
253	A	253	ALA	0	0.046	0.013	13.845	-0.082	-0.082	0.000	0.000	0.000
254	A	254	VAL	0	0.024	0.023	11.044	-0.204	-0.204	0.000	0.000	0.000
255	A	255	ALA	0	-0.008	0.023	10.565	-0.126	-0.126	0.000	0.000	0.000
256	A	256	LEU	0	0.001	0.001	11.033	-0.138	-0.138	0.000	0.000	0.000
257	A	257	SER	0	-0.071	-0.042	7.664	-0.243	-0.243	0.000	0.000	0.000
258	A	258	GLU	-1	-0.828	-0.889	6.535	-1.200	-1.200	0.000	0.000	0.000
259	A	259	GLY	0	-0.020	0.002	7.836	0.070	0.070	0.000	0.000	0.000
260	A	260	LYS	1	0.814	0.923	8.694	0.668	0.668	0.000	0.000	0.000
261	A	261	ASN	0	0.009	-0.008	12.279	-0.067	-0.067	0.000	0.000	0.000
262	A	262	PRO	0	0.077	0.016	15.087	0.044	0.044	0.000	0.000	0.000
263	A	263	GLU	-1	-0.796	-0.887	17.550	-0.234	-0.234	0.000	0.000	0.000
264	A	264	GLU	-1	-0.876	-0.933	15.043	-0.437	-0.437	0.000	0.000	0.000
265	A	265	ALA	0	-0.010	-0.009	15.132	0.046	0.046	0.000	0.000	0.000
266	A	266	VAL	0	0.017	0.012	16.853	0.039	0.039	0.000	0.000	0.000
267	A	267	ILE	0	-0.002	0.023	20.230	0.042	0.042	0.000	0.000	0.000
268	A	268	PHE	0	-0.011	-0.010	14.618	0.029	0.029	0.000	0.000	0.000
269	A	269	GLY	0	0.053	0.019	18.665	0.034	0.034	0.000	0.000	0.000
270	A	270	THR	0	-0.050	-0.053	20.023	0.032	0.032	0.000	0.000	0.000
271	A	271	ALA	0	-0.025	-0.011	20.984	0.023	0.023	0.000	0.000	0.000
272	A	272	ALA	0	0.010	0.010	19.586	0.024	0.024	0.000	0.000	0.000
273	A	273	ALA	0	0.030	0.009	21.744	0.018	0.018	0.000	0.000	0.000
274	A	274	ALA	0	-0.002	0.016	24.662	0.016	0.016	0.000	0.000	0.000
275	A	275	ILE	0	0.025	0.013	22.656	0.015	0.015	0.000	0.000	0.000
276	A	276	SER	0	-0.026	-0.002	24.871	0.006	0.006	0.000	0.000	0.000
277	A	277	VAL	0	0.038	0.019	26.835	0.007	0.007	0.000	0.000	0.000
278	A	278	THR	0	-0.104	-0.065	29.182	0.010	0.010	0.000	0.000	0.000
279	A	279	ARG	1	0.764	0.857	25.118	0.019	0.019	0.000	0.000	0.000
280	A	280	LEU	0	0.007	0.006	30.899	-0.007	-0.007	0.000	0.000	0.000
281	A	281	GLY	0	0.014	0.002	30.575	0.006	0.006	0.000	0.000	0.000
282	A	282	ALA	0	0.053	0.019	27.236	-0.005	-0.005	0.000	0.000	0.000
283	A	283	GLN	0	0.050	-0.001	23.525	0.012	0.012	0.000	0.000	0.000
284	A	284	SER	0	-0.069	-0.031	24.216	0.006	0.006	0.000	0.000	0.000
285	A	285	SER	0	-0.036	-0.003	26.666	0.011	0.011	0.000	0.000	0.000
286	A	286	ILE	0	0.005	0.014	19.846	0.000	0.000	0.000	0.000	0.000
287	A	287	PRO	0	-0.028	0.002	20.862	0.023	0.023	0.000	0.000	0.000
288	A	288	ALA	0	0.003	-0.005	18.842	-0.013	-0.013	0.000	0.000	0.000
289	A	289	ARG	1	0.790	0.863	10.983	-0.071	-0.071	0.000	0.000	0.000
290	A	290	GLU	-1	-0.857	-0.948	16.775	0.155	0.155	0.000	0.000	0.000
291	A	291	GLU	-1	-0.831	-0.880	18.802	0.005	0.005	0.000	0.000	0.000
292	A	292	VAL	0	0.009	-0.002	17.972	-0.013	-0.013	0.000	0.000	0.000
293	A	293	GLU	-1	-0.824	-0.910	14.787	-0.005	-0.005	0.000	0.000	0.000
294	A	294	ALA	0	-0.068	-0.036	18.961	-0.004	-0.004	0.000	0.000	0.000
295	A	295	PHE	0	-0.018	-0.007	22.459	-0.007	-0.007	0.000	0.000	0.000
296	A	296	LEU	0	0.039	0.012	18.566	-0.007	-0.007	0.000	0.000	0.000
297	A	297	LYS	1	0.927	0.974	20.552	-0.123	-0.123	0.000	0.000	0.000
298	A	298	ASN	0	-0.058	-0.045	23.104	0.003	0.003	0.000	0.000	0.000
299	A	299	LEU	0	-0.113	-0.009	24.304	-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)