FMO DATABASE

FMODB ID: Z6N1N

Calculation Name: 4E40-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4E40

Chain ID: A

ChEMBL ID:

UniProt ID: G0UVW6

Base Structure: X-ray

Registration Date: 2023-06-22

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	244
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2385399.369149
FMO2-HF: Nuclear repulsion	2294627.31024
FMO2-HF: Total energy	-90772.058909
FMO2-MP2: Total energy	-91040.714804

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:3:GLY)

Summations of interaction energy for fragment #1(A:3: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.
-7.534	-5.178	0.742	-1.32	-1.776	0.008

Interaction energy analysis for fragmet #1(A:3:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	5	ILE	0	-0.022	0.009	3.863	-0.152	0.802	-0.007	-0.467	-0.480	0.000
4	A	6	LYS	1	0.786	0.866	4.451	1.099	1.176	-0.001	-0.007	-0.069	0.000
5	A	7	VAL	0	-0.008	0.016	8.680	0.098	0.098	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.926	-0.967	11.906	-0.376	-0.376	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.043	-0.022	14.441	0.033	0.033	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.938	-0.961	16.932	-0.112	-0.112	0.000	0.000	0.000	0.000
9	A	11	ASP	-1	-0.857	-0.948	20.135	-0.070	-0.070	0.000	0.000	0.000	0.000
10	A	12	SER	0	0.033	-0.016	22.067	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.870	-0.925	24.062	-0.034	-0.034	0.000	0.000	0.000	0.000
12	A	14	ASP	-1	-0.869	-0.937	18.517	-0.105	-0.105	0.000	0.000	0.000	0.000
13	A	15	VAL	0	0.013	-0.003	18.939	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	16	ALA	0	0.006	0.006	20.226	0.003	0.003	0.000	0.000	0.000	0.000
15	A	17	ALA	0	-0.046	-0.022	20.669	0.011	0.011	0.000	0.000	0.000	0.000
16	A	18	ALA	0	0.014	0.006	16.082	0.017	0.017	0.000	0.000	0.000	0.000
17	A	19	CYS	0	-0.088	-0.015	17.424	0.016	0.016	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.778	-0.871	19.708	0.024	0.024	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.035	-0.017	14.882	0.021	0.021	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.836	0.885	14.891	0.139	0.139	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.029	0.026	16.532	0.022	0.022	0.000	0.000	0.000	0.000
22	A	24	GLN	0	-0.012	-0.016	19.331	0.030	0.030	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.033	-0.022	13.058	0.019	0.019	0.000	0.000	0.000	0.000
24	A	26	ALA	0	0.008	0.005	16.670	0.025	0.025	0.000	0.000	0.000	0.000
25	A	27	GLY	0	0.026	0.016	17.751	0.003	0.003	0.000	0.000	0.000	0.000
26	A	28	VAL	0	-0.028	-0.013	17.502	0.001	0.001	0.000	0.000	0.000	0.000
27	A	29	SER	0	0.019	0.021	18.385	0.006	0.006	0.000	0.000	0.000	0.000
28	A	30	ILE	0	-0.034	-0.008	19.989	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	31	ALA	0	0.040	0.030	22.939	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	32	SER	0	-0.030	-0.017	21.585	0.000	0.000	0.000	0.000	0.000	0.000
31	A	33	GLY	0	0.021	0.008	23.702	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	34	ILE	0	-0.034	-0.029	26.044	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.001	-0.006	25.414	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	36	LEU	0	0.013	0.014	26.169	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.912	0.967	28.912	-0.058	-0.058	0.000	0.000	0.000	0.000
36	A	38	PRO	0	0.049	0.018	31.771	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.053	0.033	31.974	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	40	VAL	0	0.006	0.005	30.525	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	41	ILE	0	-0.035	-0.014	33.710	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	42	ARG	1	0.940	0.969	37.006	-0.049	-0.049	0.000	0.000	0.000	0.000
41	A	43	ASN	0	0.087	0.036	34.518	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	44	ALA	0	-0.016	0.017	37.605	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	45	THR	0	-0.064	-0.032	39.114	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	46	THR	0	-0.004	0.000	39.844	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.836	-0.897	42.383	0.039	0.039	0.000	0.000	0.000	0.000
46	A	48	PHE	0	-0.003	-0.004	44.137	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	49	SER	0	0.010	-0.016	45.193	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	50	ARG	1	0.888	0.958	43.755	-0.047	-0.047	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.898	0.943	46.885	-0.038	-0.038	0.000	0.000	0.000	0.000
50	A	52	LYS	1	0.830	0.935	50.114	-0.033	-0.033	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.035	-0.038	50.103	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.899	-0.968	48.910	0.037	0.037	0.000	0.000	0.000	0.000
53	A	55	ASP	-1	-0.830	-0.902	53.148	0.024	0.024	0.000	0.000	0.000	0.000
54	A	56	ILE	0	0.013	0.012	54.294	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	57	LEU	0	0.007	0.000	55.057	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	58	ALA	0	-0.041	-0.014	57.372	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	59	LYS	1	0.808	0.889	59.022	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.063	0.023	60.718	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	61	GLY	0	-0.011	-0.009	61.535	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	62	ALA	0	-0.010	-0.009	63.248	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	63	ALA	0	-0.017	-0.001	65.230	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	64	VAL	0	0.013	0.003	65.683	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.843	-0.907	66.672	0.021	0.021	0.000	0.000	0.000	0.000
64	A	66	ARG	1	0.810	0.907	67.363	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	67	ALA	0	0.042	0.022	71.068	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	68	SER	0	-0.047	-0.051	70.202	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.003	0.004	73.131	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.006	0.000	75.306	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	71	VAL	0	0.017	-0.001	75.921	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	72	ASP	-1	-0.916	-0.951	77.336	0.015	0.015	0.000	0.000	0.000	0.000
71	A	73	ARG	1	0.899	0.959	79.049	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.014	0.007	80.864	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	75	SER	0	-0.024	-0.019	81.227	0.000	0.000	0.000	0.000	0.000	0.000
74	A	76	GLY	0	-0.028	-0.009	82.911	0.000	0.000	0.000	0.000	0.000	0.000
75	A	77	LEU	0	-0.015	0.006	85.899	0.000	0.000	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.762	-0.859	86.419	0.013	0.013	0.000	0.000	0.000	0.000
77	A	79	LYS	1	0.911	0.953	83.361	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.069	-0.058	86.530	0.000	0.000	0.000	0.000	0.000	0.000
79	A	81	ASN	0	0.043	0.025	87.348	0.000	0.000	0.000	0.000	0.000	0.000
80	A	82	GLU	-1	-0.847	-0.916	86.031	0.013	0.013	0.000	0.000	0.000	0.000
81	A	83	THR	0	0.011	0.009	84.125	0.000	0.000	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.059	0.023	82.916	0.000	0.000	0.000	0.000	0.000	0.000
83	A	85	GLN	0	-0.025	-0.009	81.522	0.001	0.001	0.000	0.000	0.000	0.000
84	A	86	LYS	1	0.858	0.937	80.218	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	87	VAL	0	0.017	0.020	78.072	0.001	0.001	0.000	0.000	0.000	0.000
86	A	88	ARG	1	0.769	0.849	76.790	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	89	LYS	1	0.924	0.971	75.788	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	90	ALA	0	0.039	0.035	74.199	0.001	0.001	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.056	0.014	72.418	0.001	0.001	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.019	-0.002	71.061	0.001	0.001	0.000	0.000	0.000	0.000
91	A	93	VAL	0	-0.033	-0.022	69.685	0.001	0.001	0.000	0.000	0.000	0.000
92	A	94	ALA	0	0.024	0.014	68.096	0.001	0.001	0.000	0.000	0.000	0.000
93	A	95	HIS	0	-0.015	-0.017	66.470	0.001	0.001	0.000	0.000	0.000	0.000
94	A	96	HIS	0	-0.071	-0.051	65.239	0.000	0.000	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.042	-0.012	64.166	0.001	0.001	0.000	0.000	0.000	0.000
96	A	98	LEU	0	0.046	0.020	60.584	0.001	0.001	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.949	-0.962	60.471	0.026	0.026	0.000	0.000	0.000	0.000
98	A	100	HIS	1	0.854	0.898	58.789	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	101	VAL	0	0.010	0.016	57.564	0.001	0.001	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.924	0.960	56.139	-0.027	-0.027	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.846	-0.895	54.437	0.032	0.032	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.778	-0.873	52.831	0.035	0.035	0.000	0.000	0.000	0.000
103	A	105	VAL	0	0.025	0.007	51.589	0.002	0.002	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.822	-0.897	49.371	0.044	0.044	0.000	0.000	0.000	0.000
105	A	107	ILE	0	-0.057	-0.018	47.880	0.003	0.003	0.000	0.000	0.000	0.000
106	A	108	VAL	0	0.016	0.006	46.844	0.003	0.003	0.000	0.000	0.000	0.000
107	A	109	ALA	0	-0.028	-0.013	45.873	0.002	0.002	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.761	0.874	43.933	-0.043	-0.043	0.000	0.000	0.000	0.000
109	A	111	LYS	1	0.821	0.893	42.315	-0.051	-0.051	0.000	0.000	0.000	0.000
110	A	112	VAL	0	0.005	-0.006	41.234	0.003	0.003	0.000	0.000	0.000	0.000
111	A	113	ASN	0	-0.022	-0.010	39.848	0.001	0.001	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.745	-0.868	37.943	0.063	0.063	0.000	0.000	0.000	0.000
113	A	115	ILE	0	0.000	0.009	36.521	0.005	0.005	0.000	0.000	0.000	0.000
114	A	116	ILE	0	-0.020	0.010	35.438	0.005	0.005	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.965	-0.978	33.471	0.091	0.091	0.000	0.000	0.000	0.000
116	A	118	LEU	0	0.013	0.001	31.897	0.008	0.008	0.000	0.000	0.000	0.000
117	A	119	THR	0	-0.022	-0.032	30.952	0.005	0.005	0.000	0.000	0.000	0.000
118	A	120	ALA	0	-0.026	0.004	29.542	0.005	0.005	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.028	0.016	27.360	0.010	0.010	0.000	0.000	0.000	0.000
120	A	122	ALA	0	0.039	0.020	26.094	0.013	0.013	0.000	0.000	0.000	0.000
121	A	123	THR	0	-0.050	-0.042	25.511	0.005	0.005	0.000	0.000	0.000	0.000
122	A	124	GLU	-1	-0.802	-0.892	22.799	0.167	0.167	0.000	0.000	0.000	0.000
123	A	125	HIS	0	-0.012	-0.003	21.398	0.040	0.040	0.000	0.000	0.000	0.000
124	A	126	ALA	0	0.010	0.003	21.242	0.018	0.018	0.000	0.000	0.000	0.000
125	A	127	LYS	1	0.775	0.870	19.630	-0.141	-0.141	0.000	0.000	0.000	0.000
126	A	128	GLY	0	0.005	0.013	17.195	0.027	0.027	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.028	0.006	16.329	0.053	0.053	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.835	0.889	16.642	-0.121	-0.121	0.000	0.000	0.000	0.000
129	A	131	ALA	0	-0.002	0.007	13.756	0.006	0.006	0.000	0.000	0.000	0.000
130	A	132	ASN	0	-0.012	-0.023	11.678	0.202	0.202	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.052	0.034	11.998	0.050	0.050	0.000	0.000	0.000	0.000
132	A	134	ASP	-1	-0.806	-0.887	13.205	0.157	0.157	0.000	0.000	0.000	0.000
133	A	135	ALA	0	-0.029	-0.017	8.068	-0.046	-0.046	0.000	0.000	0.000	0.000
134	A	136	SER	0	-0.039	-0.040	8.151	0.020	0.020	0.000	0.000	0.000	0.000
135	A	137	ALA	0	0.053	0.028	9.919	-0.143	-0.143	0.000	0.000	0.000	0.000
136	A	138	VAL	0	-0.012	0.017	7.917	-0.101	-0.101	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.843	0.917	2.924	-10.161	-9.011	0.751	-0.795	-1.106	0.008
138	A	140	VAL	0	0.007	0.001	8.059	-0.187	-0.187	0.000	0.000	0.000	0.000
139	A	141	SER	0	0.009	-0.003	11.627	-0.021	-0.021	0.000	0.000	0.000	0.000
140	A	142	ASN	0	-0.069	-0.048	7.074	0.148	0.148	0.000	0.000	0.000	0.000
141	A	143	LEU	0	-0.045	-0.017	10.332	-0.044	-0.044	0.000	0.000	0.000	0.000
142	A	144	LEU	0	0.027	0.006	11.597	0.034	0.034	0.000	0.000	0.000	0.000
143	A	145	ALA	0	-0.017	-0.012	13.428	0.022	0.022	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.791	0.874	7.868	1.086	1.086	0.000	0.000	0.000	0.000
145	A	147	ALA	0	0.016	0.017	14.199	0.035	0.035	0.000	0.000	0.000	0.000
146	A	148	LYS	1	0.835	0.894	17.019	0.189	0.189	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.914	-0.947	17.537	-0.191	-0.191	0.000	0.000	0.000	0.000
148	A	150	SER	0	-0.031	-0.005	18.653	0.007	0.007	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.897	-0.956	19.675	-0.147	-0.147	0.000	0.000	0.000	0.000
150	A	152	ASN	0	-0.059	-0.017	21.945	0.028	0.028	0.000	0.000	0.000	0.000
151	A	153	GLN	0	0.032	0.003	23.585	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	154	TYR	0	0.000	0.004	26.035	0.002	0.002	0.000	0.000	0.000	0.000
153	A	155	VAL	0	-0.037	0.013	19.211	0.007	0.007	0.000	0.000	0.000	0.000
154	A	156	LYS	1	0.825	0.900	21.779	0.168	0.168	0.000	0.000	0.000	0.000
155	A	157	GLU	-1	-0.904	-0.947	22.779	-0.094	-0.094	0.000	0.000	0.000	0.000
156	A	158	ALA	0	0.040	0.021	23.603	0.001	0.001	0.000	0.000	0.000	0.000
157	A	159	ALA	0	-0.020	-0.002	19.345	0.002	0.002	0.000	0.000	0.000	0.000
158	A	160	GLU	-1	-0.931	-0.966	21.224	-0.144	-0.144	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.958	-0.981	23.526	-0.067	-0.067	0.000	0.000	0.000	0.000
160	A	163	SER	0	0.025	0.016	21.755	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	164	GLU	-1	-0.860	-0.927	17.539	-0.139	-0.139	0.000	0.000	0.000	0.000
162	A	165	SER	0	-0.071	-0.034	20.269	0.012	0.012	0.000	0.000	0.000	0.000
163	A	166	THR	0	-0.010	-0.009	20.292	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	167	ASN	0	-0.024	-0.019	22.042	0.002	0.002	0.000	0.000	0.000	0.000
165	A	168	TYR	0	0.003	-0.027	23.643	0.012	0.012	0.000	0.000	0.000	0.000
166	A	169	ASP	-1	-0.935	-0.951	26.370	0.035	0.035	0.000	0.000	0.000	0.000
167	A	170	VAL	0	-0.087	-0.020	21.181	0.003	0.003	0.000	0.000	0.000	0.000
168	A	171	THR	0	0.001	-0.010	24.616	0.005	0.005	0.000	0.000	0.000	0.000
169	A	172	ALA	0	0.059	0.024	22.438	0.004	0.004	0.000	0.000	0.000	0.000
170	A	173	LYS	1	0.961	0.977	23.107	-0.055	-0.055	0.000	0.000	0.000	0.000
171	A	174	SER	0	-0.020	-0.026	23.986	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	175	LEU	0	0.049	0.029	17.147	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	176	ALA	0	0.003	-0.004	20.246	0.001	0.001	0.000	0.000	0.000	0.000
174	A	177	ALA	0	-0.003	-0.002	21.677	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	178	ALA	0	0.014	0.006	20.353	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	179	LEU	0	-0.013	-0.008	15.314	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	180	ASP	-1	-0.881	-0.928	18.663	0.082	0.082	0.000	0.000	0.000	0.000
178	A	181	LYS	1	0.768	0.882	21.377	0.019	0.019	0.000	0.000	0.000	0.000
179	A	182	LEU	0	0.004	0.018	16.372	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	183	PRO	0	0.007	0.000	16.601	0.010	0.010	0.000	0.000	0.000	0.000
181	A	184	GLY	0	0.027	0.010	15.424	0.018	0.018	0.000	0.000	0.000	0.000
182	A	185	VAL	0	0.033	0.005	11.748	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	186	LYS	1	0.808	0.897	11.745	-0.070	-0.070	0.000	0.000	0.000	0.000
184	A	187	GLU	-1	-0.780	-0.884	13.105	0.272	0.272	0.000	0.000	0.000	0.000
185	A	188	ASP	-1	-0.727	-0.840	6.866	-0.461	-0.461	0.000	0.000	0.000	0.000
186	A	189	ASN	0	0.009	-0.018	7.128	0.159	0.159	0.000	0.000	0.000	0.000
187	A	190	ALA	0	-0.081	-0.022	4.126	0.347	0.496	0.000	-0.045	-0.103	0.000
188	A	191	VAL	0	0.009	-0.003	4.968	1.240	1.266	-0.001	-0.006	-0.018	0.000
189	A	192	LYS	1	0.813	0.918	8.440	-0.311	-0.311	0.000	0.000	0.000	0.000
190	A	193	THR	0	-0.018	-0.023	9.737	-0.037	-0.037	0.000	0.000	0.000	0.000
191	A	194	THR	0	0.011	0.019	8.800	0.020	0.020	0.000	0.000	0.000	0.000
192	A	195	PHE	0	0.055	0.029	11.170	-0.100	-0.100	0.000	0.000	0.000	0.000
193	A	196	GLN	0	0.025	0.013	13.927	-0.068	-0.068	0.000	0.000	0.000	0.000
194	A	197	SER	0	-0.035	-0.016	13.712	-0.037	-0.037	0.000	0.000	0.000	0.000
195	A	198	ILE	0	0.007	0.027	13.677	-0.050	-0.050	0.000	0.000	0.000	0.000
196	A	199	LEU	0	-0.020	-0.001	17.069	-0.040	-0.040	0.000	0.000	0.000	0.000
197	A	200	THR	0	0.000	-0.023	18.838	-0.018	-0.018	0.000	0.000	0.000	0.000
198	A	201	SER	0	-0.035	-0.012	18.375	-0.021	-0.021	0.000	0.000	0.000	0.000
199	A	202	LEU	0	-0.029	-0.022	20.740	-0.024	-0.024	0.000	0.000	0.000	0.000
200	A	203	ASP	-1	-0.858	-0.927	23.013	0.107	0.107	0.000	0.000	0.000	0.000
201	A	204	ASN	0	-0.018	-0.009	24.179	-0.021	-0.021	0.000	0.000	0.000	0.000
202	A	205	LEU	0	-0.015	0.009	24.301	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	206	ASP	-1	-0.816	-0.901	26.690	0.078	0.078	0.000	0.000	0.000	0.000
204	A	207	LYS	1	0.759	0.853	28.375	-0.121	-0.121	0.000	0.000	0.000	0.000
205	A	208	ASP	-1	-0.815	-0.889	27.959	0.120	0.120	0.000	0.000	0.000	0.000
206	A	209	VAL	0	-0.031	-0.018	29.956	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	210	LYS	1	0.865	0.924	32.097	-0.085	-0.085	0.000	0.000	0.000	0.000
208	A	211	SER	0	-0.044	-0.023	34.052	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	212	VAL	0	-0.036	-0.014	34.118	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	213	GLU	-1	-0.925	-0.977	36.412	0.056	0.056	0.000	0.000	0.000	0.000
211	A	214	GLN	0	0.055	0.030	38.877	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	215	ARG	1	0.781	0.870	38.459	-0.065	-0.065	0.000	0.000	0.000	0.000
213	A	216	ALA	0	0.016	-0.003	40.921	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	217	GLU	-1	-0.926	-0.957	42.686	0.042	0.042	0.000	0.000	0.000	0.000
215	A	218	GLU	-1	-0.820	-0.877	43.549	0.051	0.051	0.000	0.000	0.000	0.000
216	A	219	LEU	0	-0.029	-0.004	43.463	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	220	GLU	-1	-0.843	-0.939	46.521	0.034	0.034	0.000	0.000	0.000	0.000
218	A	221	THR	0	-0.014	-0.014	48.763	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	222	ALA	0	-0.038	-0.018	49.574	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	223	LEU	0	-0.023	-0.009	48.986	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	224	GLU	-1	-0.767	-0.871	52.393	0.027	0.027	0.000	0.000	0.000	0.000
222	A	225	LYS	1	0.736	0.855	53.403	-0.035	-0.035	0.000	0.000	0.000	0.000
223	A	226	ALA	0	0.027	0.004	54.711	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	227	GLU	-1	-0.846	-0.934	54.473	0.028	0.028	0.000	0.000	0.000	0.000
225	A	228	ARG	1	0.803	0.885	57.796	-0.027	-0.027	0.000	0.000	0.000	0.000
226	A	229	GLN	0	-0.067	-0.017	59.422	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	230	LEU	0	0.017	0.019	59.666	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	231	GLU	-1	-0.897	-0.938	62.005	0.019	0.019	0.000	0.000	0.000	0.000
229	A	232	LYS	1	0.861	0.925	64.120	-0.024	-0.024	0.000	0.000	0.000	0.000
230	A	233	ALA	0	0.018	-0.004	64.610	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-0.904	-0.959	64.445	0.021	0.021	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.805	0.882	67.670	-0.019	-0.019	0.000	0.000	0.000	0.000
233	A	236	ALA	0	-0.001	0.010	69.842	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	237	ALA	0	-0.002	-0.006	69.769	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.789	-0.877	70.150	0.017	0.017	0.000	0.000	0.000	0.000
236	A	239	GLU	-1	-0.946	-0.955	73.681	0.015	0.015	0.000	0.000	0.000	0.000
237	A	240	ALA	0	-0.006	-0.009	74.575	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	241	GLU	-1	-0.807	-0.910	72.818	0.017	0.017	0.000	0.000	0.000	0.000
239	A	242	THR	0	-0.051	-0.020	77.137	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	243	GLU	-1	-0.853	-0.924	79.442	0.013	0.013	0.000	0.000	0.000	0.000
241	A	244	SER	0	-0.041	-0.033	79.864	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	245	SER	0	-0.048	-0.041	80.418	0.000	0.000	0.000	0.000	0.000	0.000
243	A	246	LYS	1	0.767	0.874	83.009	-0.013	-0.013	0.000	0.000	0.000	0.000
244	A	247	VAL	0	-0.054	-0.014	85.402	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLY)