FMO DATABASE

FMODB ID: 6YVZZ

Calculation Name: 2ERF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ERF

Chain ID: A

ChEMBL ID:

UniProt ID: P07996

Base Structure: X-ray

Registration Date: 2023-09-23

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	208
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2423529.957969
FMO2-HF: Nuclear repulsion	2343962.418065
FMO2-HF: Total energy	-79567.539904
FMO2-MP2: Total energy	-79802.23322

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:GLY)

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

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.
-9.572	-7.68	9.125	-5.166	-5.852	-0.042

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.009

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	ASP	-1	-0.912	-0.934	3.866	-1.660	-0.228	-0.012	-0.815	-0.606	0.001
4	A	10	ASN	0	-0.093	-0.052	6.059	-0.223	-0.223	0.000	0.000	0.000	0.000
5	A	11	SER	0	0.026	0.007	2.075	-3.392	-4.334	4.990	-1.920	-2.129	-0.018
6	A	12	VAL	0	-0.002	-0.010	4.127	-0.136	0.110	-0.001	-0.030	-0.214	0.000
7	A	13	PHE	0	0.013	0.002	6.299	0.153	0.153	0.000	0.000	0.000	0.000
8	A	14	ASP	-1	-0.782	-0.870	10.078	0.034	0.034	0.000	0.000	0.000	0.000
9	A	15	ILE	0	0.062	0.020	12.956	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	16	PHE	0	0.002	0.010	15.956	0.004	0.004	0.000	0.000	0.000	0.000
11	A	17	GLU	-1	-0.920	-0.951	15.251	0.014	0.014	0.000	0.000	0.000	0.000
12	A	18	LEU	0	0.002	0.005	12.253	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	19	THR	0	-0.058	-0.043	16.702	0.004	0.004	0.000	0.000	0.000	0.000
14	A	20	GLY	0	0.025	0.015	19.719	0.008	0.008	0.000	0.000	0.000	0.000
15	A	21	ALA	0	0.012	0.014	21.644	0.012	0.012	0.000	0.000	0.000	0.000
16	A	22	ALA	0	0.010	0.005	21.559	0.008	0.008	0.000	0.000	0.000	0.000
17	A	23	ARG	1	0.860	0.915	19.366	0.014	0.014	0.000	0.000	0.000	0.000
18	A	24	LYS	1	0.961	0.984	25.747	0.036	0.036	0.000	0.000	0.000	0.000
19	A	25	GLY	0	0.020	0.015	27.887	0.001	0.001	0.000	0.000	0.000	0.000
20	A	26	SER	0	-0.052	-0.046	29.445	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	27	GLY	0	0.085	0.051	29.105	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	28	ARG	1	0.838	0.915	25.992	0.014	0.014	0.000	0.000	0.000	0.000
23	A	29	ARG	1	0.965	1.004	29.318	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	30	LEU	0	-0.007	0.006	25.171	0.001	0.001	0.000	0.000	0.000	0.000
25	A	31	VAL	0	-0.078	-0.045	26.876	0.001	0.001	0.000	0.000	0.000	0.000
26	A	32	LYS	1	0.991	0.991	26.119	-0.044	-0.044	0.000	0.000	0.000	0.000
27	A	33	GLY	0	0.037	-0.004	23.688	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	34	PRO	0	-0.023	-0.005	21.193	0.002	0.002	0.000	0.000	0.000	0.000
29	A	35	ASP	-1	-0.723	-0.775	17.822	0.156	0.156	0.000	0.000	0.000	0.000
30	A	36	PRO	0	-0.034	-0.020	20.687	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	37	SER	0	-0.084	-0.064	18.724	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	38	SER	0	0.006	-0.014	18.120	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	39	PRO	0	-0.046	-0.020	19.993	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	40	ALA	0	0.024	0.021	21.338	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	41	PHE	0	-0.004	-0.022	20.359	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	42	ARG	1	0.938	0.975	25.221	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	43	ILE	0	-0.001	-0.001	24.966	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	44	GLU	-1	-0.966	-0.996	28.990	0.000	0.000	0.000	0.000	0.000	0.000
39	A	45	ASP	-1	-0.816	-0.917	31.256	-0.029	-0.029	0.000	0.000	0.000	0.000
40	A	46	ALA	0	0.016	0.010	27.262	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	47	ASN	0	-0.075	-0.048	28.049	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	48	LEU	0	-0.007	-0.005	29.993	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	49	ILE	0	-0.043	0.002	23.997	0.002	0.002	0.000	0.000	0.000	0.000
44	A	50	PRO	0	-0.018	-0.003	23.633	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	51	PRO	0	0.006	0.006	22.856	0.000	0.000	0.000	0.000	0.000	0.000
46	A	52	VAL	0	-0.008	-0.005	16.339	0.004	0.004	0.000	0.000	0.000	0.000
47	A	53	PRO	0	-0.006	0.003	18.558	0.002	0.002	0.000	0.000	0.000	0.000
48	A	54	ASP	-1	-0.731	-0.846	18.917	-0.141	-0.141	0.000	0.000	0.000	0.000
49	A	55	ASP	-1	-0.806	-0.895	17.990	-0.218	-0.218	0.000	0.000	0.000	0.000
50	A	56	LYS	1	0.836	0.892	13.762	0.256	0.256	0.000	0.000	0.000	0.000
51	A	57	PHE	0	-0.024	-0.006	14.277	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	58	GLN	0	0.030	-0.012	15.636	0.003	0.003	0.000	0.000	0.000	0.000
53	A	59	ASP	-1	-0.828	-0.898	11.449	-0.447	-0.447	0.000	0.000	0.000	0.000
54	A	60	LEU	0	-0.023	0.001	10.818	-0.072	-0.072	0.000	0.000	0.000	0.000
55	A	61	VAL	0	-0.048	-0.016	12.074	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	62	ASP	-1	-0.741	-0.847	12.906	-0.305	-0.305	0.000	0.000	0.000	0.000
57	A	63	ALA	0	0.027	0.043	8.034	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	64	VAL	0	-0.017	0.000	9.569	0.029	0.029	0.000	0.000	0.000	0.000
59	A	65	ARG	1	0.734	0.833	11.730	0.335	0.335	0.000	0.000	0.000	0.000
60	A	66	THR	0	-0.095	-0.057	8.873	0.055	0.055	0.000	0.000	0.000	0.000
61	A	67	GLU	-1	-0.824	-0.918	5.819	-0.358	-0.358	0.000	0.000	0.000	0.000
62	A	68	LYS	1	0.871	0.951	9.442	0.287	0.287	0.000	0.000	0.000	0.000
63	A	69	GLY	0	0.050	0.011	12.058	0.053	0.053	0.000	0.000	0.000	0.000
64	A	70	PHE	0	0.016	-0.001	9.394	-0.063	-0.063	0.000	0.000	0.000	0.000
65	A	71	LEU	0	0.017	0.032	7.631	0.106	0.106	0.000	0.000	0.000	0.000
66	A	72	LEU	0	-0.050	-0.031	9.605	-0.078	-0.078	0.000	0.000	0.000	0.000
67	A	73	LEU	0	0.013	0.019	9.394	0.046	0.046	0.000	0.000	0.000	0.000
68	A	74	ALA	0	0.026	0.005	13.155	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	75	SER	0	0.027	0.040	16.605	0.021	0.021	0.000	0.000	0.000	0.000
70	A	76	LEU	0	-0.029	-0.027	19.690	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	77	ARG	1	0.886	0.948	23.049	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	78	GLN	0	-0.006	0.019	26.834	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	79	MET	0	-0.019	-0.009	28.707	0.003	0.003	0.000	0.000	0.000	0.000
74	A	80	LYS	1	0.978	0.991	32.299	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	81	LYS	1	0.952	0.987	33.809	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	82	THR	0	-0.016	0.005	31.637	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	83	ARG	1	0.836	0.883	30.360	0.025	0.025	0.000	0.000	0.000	0.000
78	A	84	GLY	0	0.015	0.010	27.989	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	85	THR	0	-0.022	-0.026	24.271	0.000	0.000	0.000	0.000	0.000	0.000
80	A	86	LEU	0	-0.018	-0.002	20.257	0.001	0.001	0.000	0.000	0.000	0.000
81	A	87	LEU	0	0.004	-0.002	16.492	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	88	ALA	0	0.017	0.004	21.212	0.004	0.004	0.000	0.000	0.000	0.000
83	A	89	LEU	0	-0.024	0.012	18.438	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	90	GLU	-1	-0.774	-0.862	22.544	-0.064	-0.064	0.000	0.000	0.000	0.000
85	A	91	ARG	1	0.921	0.941	25.696	0.075	0.075	0.000	0.000	0.000	0.000
86	A	92	LYS	1	0.737	0.850	24.662	0.125	0.125	0.000	0.000	0.000	0.000
87	A	93	ASP	-1	-0.793	-0.857	29.337	-0.070	-0.070	0.000	0.000	0.000	0.000
88	A	94	HIS	0	-0.024	-0.023	31.361	0.006	0.006	0.000	0.000	0.000	0.000
89	A	95	SER	0	-0.086	-0.053	32.566	0.003	0.003	0.000	0.000	0.000	0.000
90	A	96	GLY	0	0.029	0.007	31.064	0.003	0.003	0.000	0.000	0.000	0.000
91	A	97	GLN	0	-0.011	0.017	26.050	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	98	VAL	0	-0.003	-0.008	22.949	0.004	0.004	0.000	0.000	0.000	0.000
93	A	99	PHE	0	0.072	0.025	17.327	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	100	SER	0	-0.054	-0.029	22.064	0.003	0.003	0.000	0.000	0.000	0.000
95	A	101	VAL	0	0.062	0.049	18.425	0.002	0.002	0.000	0.000	0.000	0.000
96	A	102	VAL	0	-0.021	-0.021	21.903	0.003	0.003	0.000	0.000	0.000	0.000
97	A	103	SER	0	0.044	0.015	24.271	0.005	0.005	0.000	0.000	0.000	0.000
98	A	104	ASN	0	0.000	-0.023	25.816	0.004	0.004	0.000	0.000	0.000	0.000
99	A	105	GLY	0	0.077	0.020	29.303	0.003	0.003	0.000	0.000	0.000	0.000
100	A	106	LYS	1	0.770	0.873	31.292	0.012	0.012	0.000	0.000	0.000	0.000
101	A	107	ALA	0	-0.003	0.007	31.748	0.001	0.001	0.000	0.000	0.000	0.000
102	A	108	GLY	0	-0.042	-0.016	31.046	0.002	0.002	0.000	0.000	0.000	0.000
103	A	109	THR	0	0.036	-0.004	27.695	0.003	0.003	0.000	0.000	0.000	0.000
104	A	110	LEU	0	-0.034	-0.014	20.106	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	111	ASP	-1	-0.775	-0.836	24.350	-0.024	-0.024	0.000	0.000	0.000	0.000
106	A	112	LEU	0	-0.011	-0.002	20.089	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	113	SER	0	-0.008	-0.002	23.477	0.006	0.006	0.000	0.000	0.000	0.000
108	A	114	LEU	0	0.052	0.021	20.706	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	115	THR	0	-0.063	-0.043	24.811	0.009	0.009	0.000	0.000	0.000	0.000
110	A	116	VAL	0	0.035	0.016	24.379	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	117	GLN	0	0.021	0.000	27.387	0.004	0.004	0.000	0.000	0.000	0.000
112	A	118	GLY	0	-0.011	-0.003	30.417	0.005	0.005	0.000	0.000	0.000	0.000
113	A	119	LYS	1	0.917	0.965	31.078	0.059	0.059	0.000	0.000	0.000	0.000
114	A	120	GLN	0	0.000	-0.004	29.081	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	121	HIS	1	0.790	0.881	26.771	0.066	0.066	0.000	0.000	0.000	0.000
116	A	122	VAL	0	-0.015	-0.018	27.010	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	123	VAL	0	0.028	0.032	24.467	0.003	0.003	0.000	0.000	0.000	0.000
118	A	124	SER	0	-0.005	-0.024	25.985	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	125	VAL	0	-0.032	-0.017	21.776	0.002	0.002	0.000	0.000	0.000	0.000
120	A	126	GLU	-1	-0.834	-0.943	25.222	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	127	GLU	-1	-0.882	-0.934	26.811	0.023	0.023	0.000	0.000	0.000	0.000
122	A	128	ALA	0	0.008	0.022	24.424	0.005	0.005	0.000	0.000	0.000	0.000
123	A	129	LEU	0	-0.035	-0.004	26.204	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	130	LEU	0	0.012	-0.004	22.490	0.005	0.005	0.000	0.000	0.000	0.000
125	A	131	ALA	0	-0.035	0.004	26.372	0.003	0.003	0.000	0.000	0.000	0.000
126	A	132	THR	0	0.051	0.006	28.430	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	133	GLY	0	-0.070	-0.033	30.587	0.000	0.000	0.000	0.000	0.000	0.000
128	A	134	GLN	0	-0.019	-0.024	29.621	0.003	0.003	0.000	0.000	0.000	0.000
129	A	135	TRP	0	-0.040	-0.021	22.934	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	136	LYS	1	0.843	0.932	23.525	-0.050	-0.050	0.000	0.000	0.000	0.000
131	A	137	SER	0	-0.034	-0.028	17.822	0.003	0.003	0.000	0.000	0.000	0.000
132	A	138	ILE	0	-0.007	-0.003	17.232	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	139	THR	0	0.023	0.008	12.116	0.013	0.013	0.000	0.000	0.000	0.000
134	A	140	LEU	0	-0.020	0.001	14.684	0.007	0.007	0.000	0.000	0.000	0.000
135	A	141	PHE	0	-0.004	-0.011	10.087	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	142	VAL	0	0.012	0.001	13.162	0.020	0.020	0.000	0.000	0.000	0.000
137	A	143	GLN	0	-0.014	-0.002	11.023	-0.046	-0.046	0.000	0.000	0.000	0.000
138	A	144	GLU	-1	-0.824	-0.906	14.891	-0.105	-0.105	0.000	0.000	0.000	0.000
139	A	145	ASP	-1	-0.821	-0.904	17.566	-0.062	-0.062	0.000	0.000	0.000	0.000
140	A	146	ARG	1	0.875	0.943	17.222	0.056	0.056	0.000	0.000	0.000	0.000
141	A	147	ALA	0	0.002	-0.004	17.779	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	148	GLN	0	0.008	0.008	16.575	0.020	0.020	0.000	0.000	0.000	0.000
143	A	149	LEU	0	-0.009	-0.014	16.968	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	150	TYR	0	0.016	0.000	15.587	0.014	0.014	0.000	0.000	0.000	0.000
145	A	151	ILE	0	-0.041	-0.026	18.296	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	152	ASP	-1	-0.828	-0.929	20.017	0.071	0.071	0.000	0.000	0.000	0.000
147	A	153	CYS	0	-0.126	-0.042	14.425	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	154	GLU	-1	-0.860	-0.915	20.998	0.075	0.075	0.000	0.000	0.000	0.000
149	A	155	LYS	1	0.816	0.912	22.612	-0.035	-0.035	0.000	0.000	0.000	0.000
150	A	156	MET	0	-0.018	-0.005	19.464	0.010	0.010	0.000	0.000	0.000	0.000
151	A	157	GLU	-1	-0.815	-0.893	21.813	0.026	0.026	0.000	0.000	0.000	0.000
152	A	158	ASN	0	-0.012	-0.026	21.078	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	159	ALA	0	-0.011	-0.003	22.077	0.000	0.000	0.000	0.000	0.000	0.000
154	A	160	GLU	-1	-0.920	-0.953	22.308	-0.028	-0.028	0.000	0.000	0.000	0.000
155	A	161	LEU	0	-0.062	-0.033	19.773	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	162	ASP	-1	-0.838	-0.903	24.103	-0.051	-0.051	0.000	0.000	0.000	0.000
157	A	163	VAL	0	-0.042	-0.025	23.635	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	164	PRO	0	0.023	0.021	19.645	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	165	ILE	0	0.031	0.039	15.606	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	166	GLN	0	0.011	-0.034	15.603	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	167	SER	0	-0.082	-0.056	17.393	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	168	VAL	0	-0.021	-0.010	20.262	0.007	0.007	0.000	0.000	0.000	0.000
163	A	169	PHE	0	-0.033	-0.002	16.009	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	170	THR	0	0.034	-0.004	17.552	-0.024	-0.024	0.000	0.000	0.000	0.000
165	A	171	ARG	1	0.961	0.955	18.419	0.165	0.165	0.000	0.000	0.000	0.000
166	A	172	ASP	-1	-0.826	-0.884	19.694	-0.150	-0.150	0.000	0.000	0.000	0.000
167	A	173	LEU	0	-0.031	0.015	19.441	0.015	0.015	0.000	0.000	0.000	0.000
168	A	174	ALA	0	0.041	0.018	19.413	0.016	0.016	0.000	0.000	0.000	0.000
169	A	175	SER	0	-0.039	-0.029	21.540	0.015	0.015	0.000	0.000	0.000	0.000
170	A	176	ILE	0	0.000	-0.002	25.002	0.013	0.013	0.000	0.000	0.000	0.000
171	A	177	ALA	0	-0.018	-0.005	23.334	0.011	0.011	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.853	0.886	21.957	0.095	0.095	0.000	0.000	0.000	0.000
173	A	179	LEU	0	0.012	0.031	16.315	0.009	0.009	0.000	0.000	0.000	0.000
174	A	180	ARG	1	0.770	0.862	20.471	0.075	0.075	0.000	0.000	0.000	0.000
175	A	181	ILE	0	0.057	0.014	18.728	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	182	ALA	0	-0.028	-0.022	22.066	0.006	0.006	0.000	0.000	0.000	0.000
177	A	183	LYS	1	0.850	0.919	24.951	0.063	0.063	0.000	0.000	0.000	0.000
178	A	184	GLY	0	0.008	-0.014	26.029	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	185	GLY	0	-0.018	0.001	28.410	0.005	0.005	0.000	0.000	0.000	0.000
180	A	186	VAL	0	-0.012	-0.009	31.078	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	187	ASN	0	-0.004	-0.014	34.232	0.003	0.003	0.000	0.000	0.000	0.000
182	A	188	ASP	-1	-0.779	-0.826	30.227	-0.026	-0.026	0.000	0.000	0.000	0.000
183	A	189	ASN	0	0.073	0.038	28.898	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	190	PHE	0	-0.049	-0.028	25.552	0.005	0.005	0.000	0.000	0.000	0.000
185	A	191	GLN	0	0.035	0.012	27.942	0.002	0.002	0.000	0.000	0.000	0.000
186	A	192	GLY	0	0.012	-0.008	28.538	0.004	0.004	0.000	0.000	0.000	0.000
187	A	193	VAL	0	-0.090	-0.027	25.485	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	194	LEU	0	0.032	0.023	21.346	0.002	0.002	0.000	0.000	0.000	0.000
189	A	195	GLN	0	0.013	-0.023	19.188	0.001	0.001	0.000	0.000	0.000	0.000
190	A	196	ASN	0	-0.012	-0.028	15.014	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	197	VAL	0	-0.008	0.010	14.636	0.002	0.002	0.000	0.000	0.000	0.000
192	A	198	ARG	1	0.850	0.906	10.359	-0.098	-0.098	0.000	0.000	0.000	0.000
193	A	199	PHE	0	0.033	0.026	9.837	0.045	0.045	0.000	0.000	0.000	0.000
194	A	200	VAL	0	-0.040	-0.027	4.401	-0.018	0.020	-0.001	-0.004	-0.033	0.000
195	A	201	PHE	0	-0.019	-0.001	4.073	0.216	0.356	-0.001	-0.053	-0.086	0.000
196	A	202	GLY	0	0.008	-0.012	2.235	-5.012	-4.214	4.125	-2.636	-2.287	-0.023
197	A	203	THR	0	-0.079	-0.038	3.297	0.471	0.664	0.026	0.295	-0.514	-0.002
198	A	204	THR	0	-0.017	-0.031	5.300	-0.249	-0.262	-0.001	-0.003	0.017	0.000
199	A	205	PRO	0	0.040	0.003	9.004	0.050	0.050	0.000	0.000	0.000	0.000
200	A	206	GLU	-1	-0.852	-0.897	11.904	0.252	0.252	0.000	0.000	0.000	0.000
201	A	207	ASP	-1	-0.767	-0.855	8.191	0.691	0.691	0.000	0.000	0.000	0.000
202	A	208	ILE	0	0.011	0.013	7.492	0.034	0.034	0.000	0.000	0.000	0.000
203	A	209	LEU	0	0.018	0.012	10.949	-0.017	-0.017	0.000	0.000	0.000	0.000
204	A	210	ARG	1	0.815	0.890	13.790	-0.286	-0.286	0.000	0.000	0.000	0.000
205	A	211	ASN	0	-0.074	-0.039	10.451	-0.034	-0.034	0.000	0.000	0.000	0.000
206	A	212	LYS	1	0.855	0.911	13.704	-0.219	-0.219	0.000	0.000	0.000	0.000
207	A	213	GLY	0	0.031	0.016	13.429	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	215	SER	0	0.023	0.004	16.412	-0.010	-0.010	0.000	0.000	0.000	0.000

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