FMO DATABASE

FMODB ID: VR471

Calculation Name: 2Z84-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Z84

Chain ID: A

ChEMBL ID:

UniProt ID: Q9CZP0

Base Structure: X-ray

Registration Date: 2023-06-21

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	210
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2373988.723504
FMO2-HF: Nuclear repulsion	2292780.832823
FMO2-HF: Total energy	-81207.890681
FMO2-MP2: Total energy	-81440.017502

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:7:SER)

Summations of interaction energy for fragment #1(A:7:SER)

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.
-0.852	0.888	-0.022	-0.887	-0.831	0.001

Interaction energy analysis for fragmet #1(A:7:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.026

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	9	LEU	0	-0.026	-0.006	3.830	0.630	2.370	-0.022	-0.887	-0.831	0.001
4	A	10	GLU	-1	-0.895	-0.948	6.129	-2.296	-2.296	0.000	0.000	0.000	0.000
5	A	11	LEU	0	-0.006	0.010	8.205	0.215	0.215	0.000	0.000	0.000	0.000
6	A	12	LEU	0	-0.009	-0.001	11.900	-0.061	-0.061	0.000	0.000	0.000	0.000
7	A	13	LYS	1	0.942	0.975	14.802	0.571	0.571	0.000	0.000	0.000	0.000
8	A	14	ASP	-1	-0.808	-0.879	17.020	-0.284	-0.284	0.000	0.000	0.000	0.000
9	A	15	VAL	0	0.019	0.011	18.873	0.011	0.011	0.000	0.000	0.000	0.000
10	A	16	HIS	0	0.124	0.085	21.441	0.009	0.009	0.000	0.000	0.000	0.000
11	A	17	LEU	0	-0.041	-0.019	22.652	0.013	0.013	0.000	0.000	0.000	0.000
12	A	18	GLY	0	0.023	0.004	25.253	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	19	LEU	0	-0.022	0.007	27.622	0.009	0.009	0.000	0.000	0.000	0.000
14	A	20	PRO	0	-0.013	0.009	29.794	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	21	VAL	0	0.022	0.003	33.546	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	22	PRO	0	-0.017	-0.013	35.376	0.003	0.003	0.000	0.000	0.000	0.000
17	A	23	CYS	0	-0.070	-0.023	37.541	0.005	0.005	0.000	0.000	0.000	0.000
18	A	24	HIS	0	0.014	-0.005	40.448	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	25	ASP	-1	-0.915	-0.963	42.930	-0.061	-0.061	0.000	0.000	0.000	0.000
20	A	26	PRO	0	-0.069	-0.021	39.705	0.002	0.002	0.000	0.000	0.000	0.000
21	A	27	ALA	0	0.043	0.024	42.406	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	28	ARG	1	0.773	0.853	41.682	0.065	0.065	0.000	0.000	0.000	0.000
23	A	29	LEU	0	-0.002	-0.011	34.659	0.000	0.000	0.000	0.000	0.000	0.000
24	A	30	ALA	0	-0.003	0.004	35.496	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	31	LEU	0	0.010	-0.006	29.536	0.001	0.001	0.000	0.000	0.000	0.000
26	A	32	LEU	0	-0.022	0.011	25.524	0.000	0.000	0.000	0.000	0.000	0.000
27	A	33	SER	0	0.001	0.011	27.866	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	34	GLY	0	0.015	0.004	24.108	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	35	HIS	1	0.788	0.862	19.520	0.301	0.301	0.000	0.000	0.000	0.000
30	A	36	TYR	0	0.017	-0.019	19.438	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	37	LEU	0	-0.020	-0.011	13.036	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	38	TYR	0	-0.019	-0.038	16.632	0.037	0.037	0.000	0.000	0.000	0.000
33	A	39	TYR	0	0.048	0.018	13.311	-0.037	-0.037	0.000	0.000	0.000	0.000
34	A	40	HIS	0	-0.044	-0.036	15.811	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	41	TYR	0	0.002	-0.009	17.577	0.012	0.012	0.000	0.000	0.000	0.000
36	A	42	GLY	0	-0.007	-0.009	16.566	0.001	0.001	0.000	0.000	0.000	0.000
37	A	43	CYS	0	-0.096	-0.013	13.502	0.040	0.040	0.000	0.000	0.000	0.000
38	A	44	ASP	-1	-0.815	-0.902	10.906	-0.032	-0.032	0.000	0.000	0.000	0.000
39	A	45	GLY	0	-0.019	-0.003	11.385	0.088	0.088	0.000	0.000	0.000	0.000
40	A	46	LEU	0	-0.060	-0.018	13.152	0.004	0.004	0.000	0.000	0.000	0.000
41	A	47	ASP	-1	-0.780	-0.869	16.253	0.051	0.051	0.000	0.000	0.000	0.000
42	A	48	ASP	-1	-0.731	-0.863	19.483	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	49	ARG	1	0.845	0.894	21.771	-0.081	-0.081	0.000	0.000	0.000	0.000
44	A	50	GLY	0	-0.031	-0.011	23.946	0.006	0.006	0.000	0.000	0.000	0.000
45	A	51	TRP	0	-0.025	-0.004	21.877	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	52	GLY	0	0.037	0.009	22.764	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	53	CYM	-1	-0.780	-0.789	22.989	-0.063	-0.063	0.000	0.000	0.000	0.000
48	A	54	GLY	0	0.070	0.047	24.356	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	55	TYR	0	-0.029	-0.039	21.069	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	56	ARG	1	0.716	0.834	15.658	0.027	0.027	0.000	0.000	0.000	0.000
51	A	57	THR	0	0.006	-0.014	20.623	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	58	LEU	0	0.036	0.019	21.996	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	59	GLN	0	-0.016	-0.011	15.595	0.001	0.001	0.000	0.000	0.000	0.000
54	A	60	THR	0	-0.005	-0.018	18.722	-0.030	-0.030	0.000	0.000	0.000	0.000
55	A	61	LEU	0	-0.059	-0.010	20.162	-0.021	-0.021	0.000	0.000	0.000	0.000
56	A	62	CYS	0	-0.018	-0.010	19.028	0.000	0.000	0.000	0.000	0.000	0.000
57	A	63	SER	0	-0.045	-0.018	16.843	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	64	TRP	0	-0.056	0.007	18.304	-0.033	-0.033	0.000	0.000	0.000	0.000
59	A	65	PRO	0	0.027	0.015	21.337	0.005	0.005	0.000	0.000	0.000	0.000
60	A	66	GLY	0	0.048	0.004	18.388	0.002	0.002	0.000	0.000	0.000	0.000
61	A	67	GLY	0	-0.029	-0.019	17.171	-0.032	-0.032	0.000	0.000	0.000	0.000
62	A	68	GLN	0	-0.048	-0.034	13.416	-0.036	-0.036	0.000	0.000	0.000	0.000
63	A	69	SER	0	0.105	0.037	9.873	0.040	0.040	0.000	0.000	0.000	0.000
64	A	70	SER	0	-0.051	-0.019	10.262	0.065	0.065	0.000	0.000	0.000	0.000
65	A	71	GLY	0	0.027	0.017	11.354	0.030	0.030	0.000	0.000	0.000	0.000
66	A	72	VAL	0	-0.045	-0.006	14.011	0.085	0.085	0.000	0.000	0.000	0.000
67	A	73	PRO	0	0.001	0.021	14.237	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	74	GLY	0	0.078	0.028	14.939	0.003	0.003	0.000	0.000	0.000	0.000
69	A	75	LEU	0	0.052	0.014	15.581	0.010	0.010	0.000	0.000	0.000	0.000
70	A	76	PRO	0	0.010	0.006	16.464	0.001	0.001	0.000	0.000	0.000	0.000
71	A	77	ALA	0	-0.035	-0.015	17.265	0.005	0.005	0.000	0.000	0.000	0.000
72	A	78	LEU	0	0.027	0.015	19.054	0.003	0.003	0.000	0.000	0.000	0.000
73	A	79	GLN	0	-0.001	-0.007	21.581	0.013	0.013	0.000	0.000	0.000	0.000
74	A	80	GLY	0	-0.030	-0.021	22.399	0.006	0.006	0.000	0.000	0.000	0.000
75	A	81	ALA	0	0.011	0.017	23.274	0.004	0.004	0.000	0.000	0.000	0.000
76	A	82	LEU	0	0.017	0.002	24.927	0.004	0.004	0.000	0.000	0.000	0.000
77	A	83	GLU	-1	-0.865	-0.941	26.526	0.004	0.004	0.000	0.000	0.000	0.000
78	A	84	ALA	0	-0.063	-0.031	26.872	0.003	0.003	0.000	0.000	0.000	0.000
79	A	85	MET	0	-0.053	-0.012	27.297	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	86	GLY	0	-0.017	0.009	30.870	0.001	0.001	0.000	0.000	0.000	0.000
81	A	87	ASP	-1	-0.883	-0.943	30.955	-0.047	-0.047	0.000	0.000	0.000	0.000
82	A	88	LYS	1	0.775	0.871	29.449	0.034	0.034	0.000	0.000	0.000	0.000
83	A	89	PRO	0	0.008	0.013	31.959	0.000	0.000	0.000	0.000	0.000	0.000
84	A	90	PRO	0	0.041	-0.005	30.633	0.000	0.000	0.000	0.000	0.000	0.000
85	A	91	GLY	0	-0.014	0.005	29.017	0.002	0.002	0.000	0.000	0.000	0.000
86	A	92	PHE	0	0.009	0.011	26.483	0.003	0.003	0.000	0.000	0.000	0.000
87	A	93	ARG	1	0.949	0.986	18.792	0.009	0.009	0.000	0.000	0.000	0.000
88	A	94	GLY	0	-0.039	-0.017	22.820	0.010	0.010	0.000	0.000	0.000	0.000
89	A	95	SER	0	-0.068	-0.035	23.808	0.007	0.007	0.000	0.000	0.000	0.000
90	A	96	ARG	1	0.948	0.965	24.409	-0.059	-0.059	0.000	0.000	0.000	0.000
91	A	97	ASN	0	-0.009	0.000	26.690	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	98	TRP	0	0.018	0.025	27.088	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	99	ILE	0	-0.037	-0.010	24.622	0.000	0.000	0.000	0.000	0.000	0.000
94	A	100	GLY	0	0.062	0.015	28.693	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	101	CYS	0	-0.045	-0.016	29.544	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	102	VAL	0	0.045	0.036	31.029	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	103	GLU	-1	-0.712	-0.842	28.237	-0.051	-0.051	0.000	0.000	0.000	0.000
98	A	104	ALA	0	0.010	0.004	26.522	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	105	SER	0	-0.065	-0.049	27.096	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	106	LEU	0	0.066	0.040	29.402	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	107	CYS	0	-0.059	-0.033	23.959	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	108	LEU	0	-0.034	-0.029	23.945	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	109	GLU	-1	-0.960	-0.963	25.620	-0.094	-0.094	0.000	0.000	0.000	0.000
104	A	110	HIS	0	-0.026	-0.018	23.205	0.007	0.007	0.000	0.000	0.000	0.000
105	A	111	PHE	0	-0.089	-0.061	19.846	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	112	GLY	0	0.003	0.022	21.809	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	113	GLY	0	-0.023	-0.003	22.770	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	114	PRO	0	-0.044	-0.022	23.238	0.016	0.016	0.000	0.000	0.000	0.000
109	A	115	GLN	0	0.019	0.006	26.189	0.012	0.012	0.000	0.000	0.000	0.000
110	A	116	GLY	0	0.074	0.021	29.687	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	117	ARG	1	0.917	0.962	30.561	0.081	0.081	0.000	0.000	0.000	0.000
112	A	118	LEU	0	0.043	0.015	33.014	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	119	CYS	0	-0.061	-0.025	35.681	0.003	0.003	0.000	0.000	0.000	0.000
114	A	120	HIS	0	-0.014	-0.005	37.682	0.001	0.001	0.000	0.000	0.000	0.000
115	A	121	LEU	0	-0.001	0.006	38.703	0.000	0.000	0.000	0.000	0.000	0.000
116	A	122	PRO	0	0.047	0.026	41.692	0.002	0.002	0.000	0.000	0.000	0.000
117	A	123	ARG	1	0.914	0.966	44.323	0.026	0.026	0.000	0.000	0.000	0.000
118	A	124	GLY	0	-0.007	-0.013	46.406	0.000	0.000	0.000	0.000	0.000	0.000
119	A	125	VAL	0	0.002	-0.002	46.250	0.000	0.000	0.000	0.000	0.000	0.000
120	A	126	GLY	0	0.029	0.014	43.659	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	127	LEU	0	0.013	-0.005	37.754	0.000	0.000	0.000	0.000	0.000	0.000
122	A	128	ARG	1	0.684	0.819	41.973	0.044	0.044	0.000	0.000	0.000	0.000
123	A	129	GLY	0	0.042	0.029	45.066	0.001	0.001	0.000	0.000	0.000	0.000
124	A	130	GLU	-1	-0.801	-0.877	40.288	-0.063	-0.063	0.000	0.000	0.000	0.000
125	A	131	GLU	-1	-0.817	-0.914	40.595	-0.060	-0.060	0.000	0.000	0.000	0.000
126	A	132	GLU	-1	-0.749	-0.844	40.718	-0.068	-0.068	0.000	0.000	0.000	0.000
127	A	133	ARG	1	0.802	0.886	38.524	0.064	0.064	0.000	0.000	0.000	0.000
128	A	134	LEU	0	-0.003	-0.002	34.102	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	135	TYR	0	0.007	-0.041	36.459	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	136	SER	0	-0.006	0.003	37.702	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	137	HIS	0	-0.057	-0.008	31.073	0.001	0.001	0.000	0.000	0.000	0.000
132	A	138	PHE	0	-0.001	-0.011	30.145	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	139	THR	0	-0.020	-0.017	33.274	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	140	THR	0	-0.100	-0.060	35.525	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	141	GLY	0	0.011	0.007	31.178	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	142	GLY	0	-0.046	-0.022	29.968	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	143	GLY	0	0.037	0.004	27.291	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	144	PRO	0	-0.005	-0.005	24.007	0.014	0.014	0.000	0.000	0.000	0.000
139	A	145	VAL	0	-0.022	0.012	27.301	0.001	0.001	0.000	0.000	0.000	0.000
140	A	146	MET	0	-0.018	0.009	27.262	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	147	VAL	0	-0.004	-0.011	29.154	0.006	0.006	0.000	0.000	0.000	0.000
142	A	148	GLY	0	0.021	-0.006	30.577	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	149	GLY	0	0.052	0.024	31.275	0.000	0.000	0.000	0.000	0.000	0.000
144	A	150	ASP	-1	-0.864	-0.946	32.129	-0.041	-0.041	0.000	0.000	0.000	0.000
145	A	151	ALA	0	-0.058	-0.036	35.432	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	152	ASP	-1	-0.796	-0.885	34.057	-0.045	-0.045	0.000	0.000	0.000	0.000
147	A	153	ALA	0	-0.041	-0.002	32.369	0.001	0.001	0.000	0.000	0.000	0.000
148	A	154	GLN	0	-0.039	-0.039	29.374	0.002	0.002	0.000	0.000	0.000	0.000
149	A	155	SER	0	-0.022	-0.050	26.833	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	156	LYS	1	0.795	0.870	27.456	0.058	0.058	0.000	0.000	0.000	0.000
151	A	157	ALA	0	-0.014	0.004	25.430	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	158	LEU	0	-0.015	-0.003	27.464	0.002	0.002	0.000	0.000	0.000	0.000
153	A	159	LEU	0	-0.013	-0.022	24.799	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	160	GLY	0	0.049	0.011	28.896	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	161	ILE	0	-0.035	-0.012	32.222	0.004	0.004	0.000	0.000	0.000	0.000
156	A	162	CYS	0	-0.017	0.000	35.883	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	163	GLU	-1	-0.814	-0.850	38.564	-0.059	-0.059	0.000	0.000	0.000	0.000
158	A	164	GLY	0	0.087	0.046	42.026	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	165	PRO	0	0.020	0.000	44.624	0.001	0.001	0.000	0.000	0.000	0.000
160	A	166	GLY	0	-0.033	-0.006	48.267	0.001	0.001	0.000	0.000	0.000	0.000
161	A	167	SER	0	-0.027	-0.028	45.900	0.002	0.002	0.000	0.000	0.000	0.000
162	A	168	GLU	-1	-0.910	-0.940	43.623	-0.054	-0.054	0.000	0.000	0.000	0.000
163	A	169	VAL	0	0.036	0.009	39.331	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	170	TYR	0	-0.074	-0.070	37.022	0.003	0.003	0.000	0.000	0.000	0.000
165	A	171	VAL	0	0.031	0.002	33.996	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	172	LEU	0	-0.029	-0.003	28.252	0.001	0.001	0.000	0.000	0.000	0.000
167	A	173	ILE	0	0.002	-0.002	29.123	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	174	LEU	0	0.000	0.002	21.726	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	175	ASP	-1	-0.769	-0.881	25.533	-0.062	-0.062	0.000	0.000	0.000	0.000
170	A	176	PRO	0	0.009	0.023	21.940	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	177	HIS	1	0.801	0.837	21.824	0.052	0.052	0.000	0.000	0.000	0.000
172	A	178	TYR	0	0.021	0.034	18.572	0.007	0.007	0.000	0.000	0.000	0.000
173	A	179	TRP	0	0.032	0.004	18.820	0.004	0.004	0.000	0.000	0.000	0.000
174	A	180	GLY	0	0.012	0.002	17.620	0.000	0.000	0.000	0.000	0.000	0.000
175	A	181	THR	0	-0.006	-0.017	12.269	0.012	0.012	0.000	0.000	0.000	0.000
176	A	182	PRO	0	-0.017	0.017	15.075	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	183	LYS	1	0.869	0.914	15.350	0.049	0.049	0.000	0.000	0.000	0.000
178	A	184	ASN	0	0.000	-0.010	16.014	-0.033	-0.033	0.000	0.000	0.000	0.000
179	A	185	ARG	1	0.912	0.938	18.211	0.276	0.276	0.000	0.000	0.000	0.000
180	A	186	CYS	0	0.001	0.010	20.844	0.011	0.011	0.000	0.000	0.000	0.000
181	A	187	GLU	-1	-0.788	-0.880	20.327	-0.076	-0.076	0.000	0.000	0.000	0.000
182	A	188	LEU	0	-0.027	-0.013	19.020	0.011	0.011	0.000	0.000	0.000	0.000
183	A	189	GLN	0	-0.074	-0.058	23.135	0.017	0.017	0.000	0.000	0.000	0.000
184	A	190	ALA	0	-0.041	-0.015	26.153	0.009	0.009	0.000	0.000	0.000	0.000
185	A	191	ALA	0	-0.028	-0.017	25.725	0.008	0.008	0.000	0.000	0.000	0.000
186	A	192	GLY	0	0.007	0.018	27.728	0.007	0.007	0.000	0.000	0.000	0.000
187	A	193	TRP	0	-0.017	-0.004	23.576	0.001	0.001	0.000	0.000	0.000	0.000
188	A	194	VAL	0	-0.001	-0.012	23.224	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	195	GLY	0	0.022	0.008	26.240	0.002	0.002	0.000	0.000	0.000	0.000
190	A	196	TRP	0	-0.012	0.011	29.819	0.001	0.001	0.000	0.000	0.000	0.000
191	A	197	GLN	0	0.014	0.007	31.287	0.008	0.008	0.000	0.000	0.000	0.000
192	A	198	LYS	1	0.934	0.978	35.563	0.051	0.051	0.000	0.000	0.000	0.000
193	A	199	VAL	0	0.070	0.036	38.302	0.001	0.001	0.000	0.000	0.000	0.000
194	A	200	LYS	1	0.917	0.958	39.542	0.039	0.039	0.000	0.000	0.000	0.000
195	A	201	SER	0	-0.045	-0.034	37.701	0.003	0.003	0.000	0.000	0.000	0.000
196	A	202	VAL	0	-0.012	0.015	34.340	0.001	0.001	0.000	0.000	0.000	0.000
197	A	203	PHE	0	0.000	-0.007	35.028	0.000	0.000	0.000	0.000	0.000	0.000
198	A	204	ASP	-1	-0.747	-0.853	39.380	-0.031	-0.031	0.000	0.000	0.000	0.000
199	A	205	SER	0	-0.009	0.010	42.141	0.000	0.000	0.000	0.000	0.000	0.000
200	A	206	ASN	0	-0.054	-0.037	45.157	0.001	0.001	0.000	0.000	0.000	0.000
201	A	207	SER	0	0.019	0.007	40.888	0.003	0.003	0.000	0.000	0.000	0.000
202	A	208	PHE	0	-0.055	-0.030	41.552	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	209	TYR	0	0.039	0.026	36.201	0.000	0.000	0.000	0.000	0.000	0.000
204	A	210	ASN	0	-0.025	0.003	34.902	0.001	0.001	0.000	0.000	0.000	0.000
205	A	211	LEU	0	0.026	-0.005	33.556	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	212	CYS	0	-0.023	-0.008	29.925	0.002	0.002	0.000	0.000	0.000	0.000
207	A	213	PHE	0	0.006	-0.004	30.508	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	214	THR	0	0.045	0.008	26.284	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	215	ARG	1	0.817	0.906	29.372	0.110	0.110	0.000	0.000	0.000	0.000
210	A	216	LEU	0	0.049	0.037	24.786	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:SER)