FMO DATABASE

FMODB ID: VRVM1

Calculation Name: 1I39-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1I39

Chain ID: A

ChEMBL ID:

UniProt ID: O29634

Base Structure: X-ray

Registration Date: 2023-03-13

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	200
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2261491.597415
FMO2-HF: Nuclear repulsion	2181905.948707
FMO2-HF: Total energy	-79585.648708
FMO2-MP2: Total energy	-79816.311878

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.
-12.58	-5.263	4.839	-3.41	-8.743	-0.005

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 : 0.027 / q_NPA : 0.020

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	ALA	0	0.027	-0.015	3.134	-1.811	1.548	0.090	-1.788	-1.661	0.003
4	A	4	GLY	0	-0.017	0.012	5.690	-0.072	-0.072	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.027	-0.028	9.206	0.152	0.152	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.791	-0.874	12.213	-0.166	-0.166	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.794	-0.906	15.713	-0.120	-0.120	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.014	0.018	18.952	0.023	0.023	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.038	0.017	21.971	0.001	0.001	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.882	0.922	22.018	0.176	0.176	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.023	-0.021	25.955	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	12	CYS	0	-0.103	-0.016	28.764	0.011	0.011	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.017	-0.012	30.654	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.001	0.001	32.817	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.069	0.047	29.928	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	PRO	0	-0.013	-0.010	25.432	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.051	0.005	22.562	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.013	-0.016	18.974	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.008	0.000	15.878	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.002	-0.001	14.046	0.027	0.027	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.042	0.018	10.420	-0.104	-0.104	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.036	-0.017	7.464	0.206	0.206	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.048	0.030	2.891	-1.344	-0.846	0.149	-0.169	-0.478	0.001
24	A	24	CYS	0	-0.023	-0.030	3.487	0.510	1.526	0.103	-0.257	-0.861	-0.001
25	A	25	SER	0	0.038	0.010	2.375	-4.384	-2.621	4.290	-2.116	-3.936	-0.009
26	A	26	ASP	-1	-0.890	-0.953	3.359	1.120	-0.222	0.132	1.519	-0.309	0.001
27	A	27	GLU	-1	-0.819	-0.914	6.650	-0.341	-0.341	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.849	-0.906	8.303	0.349	0.349	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.947	0.982	10.209	-1.560	-1.560	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.004	-0.006	8.843	-0.118	-0.118	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.758	0.846	10.710	-0.437	-0.437	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.946	0.990	14.192	-0.647	-0.647	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.028	-0.010	13.399	-0.059	-0.059	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.000	0.009	16.855	-0.053	-0.053	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.006	-0.010	12.993	-0.050	-0.050	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.954	0.988	16.413	-0.100	-0.100	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.860	-0.910	17.858	0.135	0.135	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.042	-0.002	18.347	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.762	0.843	20.740	0.044	0.044	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.849	0.924	23.358	-0.165	-0.165	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.028	0.000	21.401	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.034	0.016	25.403	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	43	GLN	0	0.027	-0.001	25.651	0.007	0.007	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.038	0.019	25.516	0.013	0.013	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.863	0.906	24.593	-0.192	-0.192	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.842	0.911	21.595	-0.068	-0.068	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.821	-0.895	20.560	0.222	0.222	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.826	-0.899	20.620	0.278	0.278	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.006	-0.001	16.726	0.048	0.048	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.012	0.000	16.368	0.082	0.082	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.806	-0.908	15.486	0.470	0.470	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.860	-0.909	15.575	0.693	0.693	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.031	-0.022	11.152	0.159	0.159	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.857	0.922	10.800	-0.116	-0.116	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.829	0.916	10.906	-0.498	-0.498	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.048	-0.026	9.350	0.079	0.079	0.000	0.000	0.000	0.000
57	A	57	CYS	0	-0.070	0.008	6.084	0.703	0.703	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.884	0.950	4.704	-0.523	-0.357	-0.001	-0.013	-0.152	0.000
59	A	59	THR	0	-0.031	-0.035	6.472	-0.144	-0.144	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.806	-0.873	9.440	-0.168	-0.168	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.008	-0.016	11.969	-0.038	-0.038	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.011	0.024	15.683	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.850	0.908	18.447	-0.039	-0.039	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.017	0.014	22.122	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.060	0.029	25.111	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.035	0.003	28.486	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.906	-0.938	31.466	-0.054	-0.054	0.000	0.000	0.000	0.000
68	A	68	ASN	0	0.021	-0.003	28.401	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.060	-0.026	26.374	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.764	-0.882	30.051	-0.080	-0.080	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.967	-0.965	32.187	-0.103	-0.103	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.915	0.939	23.431	0.194	0.194	0.000	0.000	0.000	0.000
73	A	73	MET	0	-0.051	-0.032	30.510	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.085	-0.022	32.435	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.004	-0.007	32.770	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.867	0.934	26.945	0.218	0.218	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.010	-0.033	29.556	0.011	0.011	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.039	0.001	26.586	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	79	ASN	0	0.021	-0.003	25.083	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.835	-0.878	24.074	-0.244	-0.244	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.008	0.006	24.104	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.018	0.008	20.295	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.882	0.956	19.951	0.313	0.313	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.803	-0.880	19.232	-0.307	-0.307	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.080	-0.044	19.098	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.029	-0.035	15.710	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.033	0.023	14.416	-0.098	-0.098	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.821	-0.903	14.565	-0.362	-0.362	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.000	-0.005	11.261	-0.040	-0.040	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.012	-0.001	10.063	-0.102	-0.102	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.004	0.005	9.789	-0.295	-0.295	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.721	0.862	10.824	0.210	0.210	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.057	-0.040	6.177	0.077	0.077	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.891	0.962	5.800	0.518	0.518	0.000	0.000	0.000	0.000
95	A	95	PRO	0	-0.024	-0.002	3.760	-0.713	-0.468	0.000	-0.059	-0.186	0.000
96	A	96	GLU	-1	-0.896	-0.956	2.932	-4.416	-2.984	0.077	-0.507	-1.002	0.000
97	A	97	ILE	0	-0.029	-0.030	4.726	1.520	1.700	-0.001	-0.020	-0.158	0.000
98	A	98	ALA	0	-0.018	-0.004	6.640	-0.539	-0.539	0.000	0.000	0.000	0.000
99	A	99	TYR	0	0.001	0.002	7.902	0.146	0.146	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.013	-0.007	11.377	0.094	0.094	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.844	-0.922	14.253	-0.234	-0.234	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.033	0.018	17.414	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.055	-0.032	20.610	0.041	0.041	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.904	-0.953	23.767	-0.250	-0.250	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.007	-0.016	24.728	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.038	-0.005	25.877	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	107	PRO	0	0.051	0.039	20.581	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.863	-0.944	21.439	-0.388	-0.388	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.830	0.893	21.925	0.255	0.255	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.033	0.018	19.160	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.018	-0.001	17.544	-0.058	-0.058	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.972	0.988	17.880	0.342	0.342	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.762	-0.864	19.795	-0.362	-0.362	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.017	0.006	15.360	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.820	-0.878	14.466	-1.029	-1.029	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-1.020	-0.990	16.186	-0.458	-0.458	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.011	-0.005	18.002	0.009	0.009	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.092	-0.066	13.085	-0.056	-0.056	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.029	0.028	14.273	-0.030	-0.030	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.063	-0.029	8.219	-0.098	-0.098	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.880	0.927	9.634	1.252	1.252	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.038	-0.035	10.369	-0.278	-0.278	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.028	-0.017	12.761	0.131	0.131	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.006	0.013	14.350	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.800	-0.884	16.207	-0.493	-0.493	0.000	0.000	0.000	0.000
126	A	126	HIS	0	0.013	-0.005	18.748	0.014	0.014	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.872	0.943	20.485	0.216	0.216	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.054	0.023	15.288	0.018	0.018	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.814	-0.905	15.686	-0.082	-0.082	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.927	-0.936	16.883	-0.021	-0.021	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.798	0.888	15.937	0.444	0.444	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.034	-0.040	11.296	-0.034	-0.034	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.027	0.009	10.992	0.025	0.025	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.043	0.018	5.115	0.109	0.109	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.004	0.009	9.464	0.039	0.039	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.024	0.026	12.300	0.049	0.049	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.013	-0.017	10.749	0.037	0.037	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.004	0.000	11.266	0.049	0.049	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.029	-0.008	12.912	0.015	0.015	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.082	-0.032	15.696	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.006	0.001	13.020	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.005	0.000	16.290	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.904	0.926	18.226	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.028	0.033	19.785	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.819	-0.898	18.871	0.123	0.123	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.821	0.893	21.674	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.818	-0.917	24.137	0.046	0.046	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.791	0.885	19.888	-0.219	-0.219	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.831	-0.875	26.311	0.018	0.018	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.062	-0.036	27.980	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.840	-0.931	29.864	0.058	0.058	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.868	0.906	29.470	-0.035	-0.035	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.062	-0.045	31.456	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.815	0.917	33.767	-0.034	-0.034	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.964	-0.961	34.323	0.061	0.061	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.890	0.957	36.533	-0.018	-0.018	0.000	0.000	0.000	0.000
157	A	157	PHE	0	-0.080	-0.072	36.275	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.051	0.044	39.628	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.818	-0.907	37.875	0.024	0.024	0.000	0.000	0.000	0.000
160	A	160	PHE	0	0.010	0.002	33.410	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.015	0.015	37.248	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.060	-0.065	32.386	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.050	0.023	32.210	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	TYR	0	0.038	0.000	27.224	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.010	-0.008	33.953	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.015	-0.012	35.835	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.776	-0.868	36.197	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	PRO	0	-0.009	-0.022	38.109	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.955	0.967	39.951	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.015	-0.016	36.541	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.878	0.957	39.519	0.021	0.021	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.886	-0.921	42.066	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.045	0.028	41.258	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.000	-0.005	38.141	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.910	0.960	42.435	0.016	0.016	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.911	-0.958	45.995	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	177	TRP	0	0.045	0.010	38.541	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.035	-0.015	42.868	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.042	-0.016	46.295	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.034	-0.017	47.276	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	GLY	0	-0.008	0.001	48.653	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.874	0.932	46.311	0.006	0.006	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.013	0.006	40.575	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	PRO	0	0.015	0.023	38.676	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	SER	0	0.061	0.012	36.180	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	CYS	0	-0.060	-0.008	33.660	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.027	0.005	33.954	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.798	0.914	27.467	0.070	0.070	0.000	0.000	0.000	0.000
189	A	189	MET	0	0.019	-0.010	34.874	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.823	0.907	35.350	0.094	0.094	0.000	0.000	0.000	0.000
191	A	191	TRP	0	0.013	0.013	29.463	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.981	0.987	36.326	0.082	0.082	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.010	-0.022	37.543	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.057	0.035	38.310	0.005	0.005	0.000	0.000	0.000	0.000
195	A	195	SER	0	0.021	0.016	40.542	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.021	-0.031	42.572	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.032	-0.019	42.348	0.003	0.003	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.955	0.983	43.293	0.049	0.049	0.000	0.000	0.000	0.000
199	A	199	GLN	0	-0.021	0.004	45.624	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.912	0.984	47.080	0.038	0.038	0.000	0.000	0.000	0.000

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