FMO DATABASE

FMODB ID: MV75Z

Calculation Name: 3QIV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QIV

Chain ID: A

ChEMBL ID:

UniProt ID: Q743I2

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	OptAll
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	199
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2069475.161792
FMO2-HF: Nuclear repulsion	1995395.320408
FMO2-HF: Total energy	-74079.841384
FMO2-MP2: Total energy	-74293.834938

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.
-11.927	-11.317	17.136	-5.087	-12.659	-0.078

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 : -0.062 / q_NPA : -0.027

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	PHE	0	-0.044	-0.038	3.171	-0.796	1.366	0.009	-0.991	-1.180	0.001
4	A	4	GLU	-1	-0.844	-0.900	2.701	0.152	1.242	0.131	-0.273	-0.948	-0.001
5	A	5	ASN	0	-0.117	-0.057	4.591	-0.253	-0.203	-0.001	-0.013	-0.035	0.000
6	A	6	LYS	1	0.804	0.908	7.822	0.187	0.187	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.011	-0.006	9.741	0.100	0.100	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.007	-0.009	12.144	-0.034	-0.034	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.010	0.000	13.035	0.007	0.007	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.009	0.006	14.034	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.035	0.018	16.881	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.012	-0.008	20.534	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.005	-0.026	16.986	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.015	0.004	18.064	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.033	0.010	19.880	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.013	-0.004	20.126	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.012	-0.002	16.359	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.035	0.024	16.752	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.024	-0.013	15.168	0.022	0.022	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.004	0.005	13.698	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.028	-0.043	12.442	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.015	0.005	11.328	0.019	0.019	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.769	-0.879	9.948	-0.207	-0.207	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.031	-0.012	8.012	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.015	-0.010	6.599	0.155	0.155	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.011	0.014	6.038	0.432	0.432	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.758	0.864	3.862	0.236	0.661	0.001	-0.070	-0.356	0.000
28	A	28	GLU	-1	-0.763	-0.869	2.124	-9.928	-9.110	10.867	-5.229	-6.456	-0.053
29	A	29	GLY	0	0.057	0.004	2.420	-0.236	-3.339	6.014	0.567	-3.478	-0.025
30	A	30	ALA	0	-0.040	-0.004	3.842	-0.549	-1.381	0.115	0.922	-0.206	0.000
31	A	31	ALA	0	0.006	0.004	7.333	-0.025	-0.025	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.043	-0.030	9.751	-0.047	-0.047	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.025	-0.021	12.484	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.003	0.004	14.878	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.034	0.011	17.236	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.805	-0.913	20.810	-0.045	-0.045	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.008	0.017	23.395	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.050	-0.030	25.042	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.038	0.004	23.985	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.898	-0.939	23.080	-0.066	-0.066	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.013	-0.005	22.395	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.023	-0.002	19.437	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.786	-0.850	18.240	-0.078	-0.078	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.025	-0.010	18.588	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.007	-0.008	14.351	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.017	0.008	14.154	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.827	0.890	13.768	0.072	0.072	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.058	-0.020	10.707	0.007	0.007	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.031	0.013	8.656	-0.047	-0.047	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.036	-0.011	9.081	-0.080	-0.080	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.054	-0.025	10.837	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.849	-0.921	7.506	-0.596	-0.596	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.066	-0.019	7.002	-0.249	-0.249	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.008	0.016	5.839	-0.045	-0.045	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.032	-0.022	6.750	0.080	0.080	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.011	-0.005	9.544	0.052	0.052	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.039	0.000	12.409	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.003	-0.016	16.242	0.006	0.006	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.036	-0.030	19.187	0.006	0.006	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.018	0.015	22.299	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.027	-0.037	23.617	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.776	-0.834	26.590	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.023	0.004	24.865	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.035	-0.035	27.882	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.813	-0.904	30.812	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.033	-0.024	30.147	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.832	-0.891	29.977	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.021	0.017	28.891	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.026	0.007	25.910	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.796	0.862	25.297	0.007	0.007	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.011	0.013	25.990	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	MET	0	0.012	0.028	21.435	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.000	0.010	21.459	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.817	-0.922	21.923	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.810	0.889	20.248	0.022	0.022	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.003	-0.012	16.936	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.091	-0.035	18.813	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.050	-0.024	21.051	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.799	-0.859	17.349	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.013	-0.008	14.033	0.012	0.012	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.003	0.017	16.196	0.006	0.006	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.054	-0.060	17.465	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.021	-0.016	16.012	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.754	-0.829	12.475	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.007	-0.013	8.814	-0.032	-0.032	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.031	-0.012	14.274	0.010	0.010	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.008	0.009	14.181	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.024	-0.024	17.320	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	ASN	0	0.011	-0.014	19.378	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.027	0.003	21.359	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.021	0.014	24.348	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.051	-0.017	27.425	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.056	0.008	25.437	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.019	-0.008	31.397	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.001	-0.006	34.420	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	MET	0	0.066	0.013	35.889	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.896	0.963	36.663	0.022	0.022	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.040	-0.022	36.893	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.885	-0.930	40.350	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.044	-0.022	43.029	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.010	-0.009	41.407	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.026	-0.008	45.266	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.017	-0.014	47.643	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.078	-0.007	40.191	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.791	-0.898	42.559	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.022	0.001	42.671	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.813	-0.887	41.217	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	108	TYR	0	0.012	0.003	34.860	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	TYR	0	0.015	0.001	37.667	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.842	0.894	38.136	0.010	0.010	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.817	0.886	33.156	0.017	0.017	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.004	-0.018	33.718	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.035	-0.014	33.284	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.024	-0.029	33.636	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.019	-0.026	28.286	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.012	0.003	28.826	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.069	-0.023	29.573	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.809	-0.879	30.244	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.028	0.016	27.826	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.030	0.014	24.771	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.009	0.021	25.457	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	TRP	0	-0.030	-0.022	27.912	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	CYS	0	0.017	0.010	22.799	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	THR	0	0.033	0.002	23.258	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.870	0.930	24.303	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.015	0.009	24.657	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.042	0.016	20.105	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	TYR	0	0.043	0.030	22.221	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.878	0.950	23.520	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.791	0.897	21.723	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	MET	0	0.047	0.036	16.910	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.026	-0.035	20.090	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.888	0.948	22.703	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.824	0.894	13.338	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.005	0.021	17.977	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.007	-0.001	18.369	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.024	0.010	15.663	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.057	-0.009	14.282	0.005	0.005	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.009	-0.002	16.100	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.012	0.013	15.062	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.009	-0.014	18.227	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	GLN	0	0.078	0.056	19.163	0.006	0.006	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.000	-0.007	22.093	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.036	-0.027	24.874	0.000	0.000	0.000	0.000	0.000	0.000
145	A	156	LEU	0	0.047	0.008	34.963	0.000	0.000	0.000	0.000	0.000	0.000
146	A	157	ALA	0	0.040	0.025	34.162	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	158	LYS	1	0.944	0.975	26.853	0.008	0.008	0.000	0.000	0.000	0.000
148	A	159	VAL	0	0.001	-0.006	29.713	0.001	0.001	0.000	0.000	0.000	0.000
149	A	160	GLY	0	0.014	0.017	31.700	0.001	0.001	0.000	0.000	0.000	0.000
150	A	161	ILE	0	0.040	0.031	25.490	0.001	0.001	0.000	0.000	0.000	0.000
151	A	162	ASN	0	0.024	0.026	27.155	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	163	GLY	0	0.043	0.021	28.219	0.002	0.002	0.000	0.000	0.000	0.000
153	A	164	LEU	0	0.008	0.002	27.881	0.001	0.001	0.000	0.000	0.000	0.000
154	A	165	THR	0	0.007	0.000	23.469	0.000	0.000	0.000	0.000	0.000	0.000
155	A	166	GLN	0	0.007	0.000	26.148	0.001	0.001	0.000	0.000	0.000	0.000
156	A	167	GLN	0	-0.061	-0.021	28.379	0.003	0.003	0.000	0.000	0.000	0.000
157	A	168	LEU	0	0.057	0.024	25.764	0.001	0.001	0.000	0.000	0.000	0.000
158	A	169	SER	0	0.019	0.015	24.860	0.001	0.001	0.000	0.000	0.000	0.000
159	A	170	ARG	1	0.810	0.914	25.905	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	171	GLU	-1	-0.888	-0.938	29.240	0.004	0.004	0.000	0.000	0.000	0.000
161	A	172	LEU	0	-0.058	-0.039	22.916	0.000	0.000	0.000	0.000	0.000	0.000
162	A	173	GLY	0	0.048	0.026	25.541	0.001	0.001	0.000	0.000	0.000	0.000
163	A	174	GLY	0	-0.032	-0.026	26.753	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	175	ARG	1	0.844	0.930	23.842	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	176	ASN	0	-0.006	-0.009	18.213	0.002	0.002	0.000	0.000	0.000	0.000
166	A	177	ILE	0	-0.026	0.004	19.344	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	178	ARG	1	0.806	0.918	13.929	0.009	0.009	0.000	0.000	0.000	0.000
168	A	179	ILE	0	-0.019	-0.016	19.320	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	180	ASN	0	-0.003	-0.018	17.773	0.009	0.009	0.000	0.000	0.000	0.000
170	A	181	ALA	0	-0.003	0.003	20.678	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	182	ILE	0	0.045	0.034	16.351	0.005	0.005	0.000	0.000	0.000	0.000
172	A	183	ALA	0	-0.012	-0.017	21.018	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	184	PRO	0	0.000	0.013	22.417	0.004	0.004	0.000	0.000	0.000	0.000
174	A	216	PRO	0	-0.012	-0.027	19.000	0.002	0.002	0.000	0.000	0.000	0.000
175	A	217	ASP	-1	-0.870	-0.938	13.832	-0.076	-0.076	0.000	0.000	0.000	0.000
176	A	218	ASP	-1	-0.861	-0.928	13.863	0.003	0.003	0.000	0.000	0.000	0.000
177	A	219	LEU	0	-0.058	-0.028	15.012	0.007	0.007	0.000	0.000	0.000	0.000
178	A	220	VAL	0	0.009	0.002	10.299	0.004	0.004	0.000	0.000	0.000	0.000
179	A	221	GLY	0	0.045	0.032	10.355	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	222	MET	0	-0.032	-0.011	11.278	0.009	0.009	0.000	0.000	0.000	0.000
181	A	223	CYS	0	-0.048	-0.026	13.116	0.003	0.003	0.000	0.000	0.000	0.000
182	A	224	LEU	0	0.046	0.017	6.634	0.007	0.007	0.000	0.000	0.000	0.000
183	A	225	PHE	0	-0.006	0.003	9.489	-0.029	-0.029	0.000	0.000	0.000	0.000
184	A	226	LEU	0	-0.019	-0.001	10.904	0.004	0.004	0.000	0.000	0.000	0.000
185	A	227	LEU	0	-0.012	0.000	10.707	0.012	0.012	0.000	0.000	0.000	0.000
186	A	228	SER	0	-0.047	-0.028	8.503	0.012	0.012	0.000	0.000	0.000	0.000
187	A	229	ASP	-1	-0.809	-0.897	9.853	-0.075	-0.075	0.000	0.000	0.000	0.000
188	A	230	GLU	-1	-0.825	-0.917	8.166	0.182	0.182	0.000	0.000	0.000	0.000
189	A	231	ALA	0	-0.042	-0.002	12.379	0.005	0.005	0.000	0.000	0.000	0.000
190	A	232	SER	0	-0.004	-0.018	14.637	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	233	TRP	0	-0.045	-0.025	16.749	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	234	ILE	0	-0.037	-0.005	16.558	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	235	THR	0	0.046	0.014	18.850	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	236	GLY	0	-0.023	-0.002	21.592	0.003	0.003	0.000	0.000	0.000	0.000
195	A	237	GLN	0	-0.058	-0.029	21.675	0.000	0.000	0.000	0.000	0.000	0.000
196	A	238	ILE	0	-0.030	-0.027	22.637	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	239	PHE	0	0.026	0.015	19.664	0.003	0.003	0.000	0.000	0.000	0.000
198	A	240	ASN	0	-0.027	-0.018	22.029	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	241	VAL	0	0.003	0.011	19.512	0.002	0.002	0.000	0.000	0.000	0.000

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