FMO DATABASE

FMODB ID: G58Q1

Calculation Name: 4DNQ-I-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DNQ

Chain ID: I

ChEMBL ID:

UniProt ID: J9U5U9

Base Structure: X-ray

Registration Date: 2023-09-22

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	264
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3644171.073218
FMO2-HF: Nuclear repulsion	3542055.794465
FMO2-HF: Total energy	-102115.278753
FMO2-MP2: Total energy	-102415.267022

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(I:2:GLY)

Summations of interaction energy for fragment #1(I:2: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.
3.182	5.327	6.518	-4.593	-4.069	-0.01

Interaction energy analysis for fragmet #1(I:2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.075 / q_NPA : 0.025

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	I	4	THR	0	0.080	0.036	3.864	-0.385	0.923	-0.008	-0.665	-0.635	0.004
4	I	5	LEU	0	-0.007	0.013	4.525	0.674	0.804	-0.001	-0.013	-0.115	0.000
5	I	6	LEU	0	-0.012	-0.016	2.658	0.332	0.907	0.506	-0.369	-0.711	-0.002
6	I	7	ASP	-1	-0.900	-0.951	5.987	-1.349	-1.349	0.000	0.000	0.000	0.000
7	I	8	ALA	0	-0.025	-0.011	8.898	0.271	0.271	0.000	0.000	0.000	0.000
8	I	9	LEU	0	-0.020	0.001	8.492	0.182	0.182	0.000	0.000	0.000	0.000
9	I	10	ASN	0	-0.056	-0.040	10.806	0.117	0.117	0.000	0.000	0.000	0.000
10	I	11	VAL	0	0.002	0.012	7.031	0.156	0.156	0.000	0.000	0.000	0.000
11	I	12	ARG	1	0.937	0.984	10.036	-0.031	-0.031	0.000	0.000	0.000	0.000
12	I	13	VAL	0	-0.015	-0.015	10.166	0.075	0.075	0.000	0.000	0.000	0.000
13	I	14	VAL	0	-0.046	-0.025	13.035	-0.055	-0.055	0.000	0.000	0.000	0.000
14	I	15	GLY	0	0.016	-0.004	16.715	0.020	0.020	0.000	0.000	0.000	0.000
15	I	16	SER	0	-0.079	-0.041	19.560	-0.013	-0.013	0.000	0.000	0.000	0.000
16	I	17	GLY	0	0.010	0.030	21.150	-0.009	-0.009	0.000	0.000	0.000	0.000
17	I	18	GLU	-1	-0.922	-0.972	19.137	0.321	0.321	0.000	0.000	0.000	0.000
18	I	19	ARG	1	0.921	0.969	18.151	-0.197	-0.197	0.000	0.000	0.000	0.000
19	I	20	VAL	0	0.059	0.032	13.751	-0.036	-0.036	0.000	0.000	0.000	0.000
20	I	21	LEU	0	-0.051	-0.012	16.835	-0.023	-0.023	0.000	0.000	0.000	0.000
21	I	22	VAL	0	0.028	0.012	13.059	-0.014	-0.014	0.000	0.000	0.000	0.000
22	I	23	LEU	0	-0.047	-0.025	15.897	-0.032	-0.032	0.000	0.000	0.000	0.000
23	I	24	ALA	0	0.054	0.026	15.997	-0.018	-0.018	0.000	0.000	0.000	0.000
24	I	25	HIS	0	0.007	0.021	16.851	-0.018	-0.018	0.000	0.000	0.000	0.000
25	I	26	GLY	0	0.067	0.057	19.340	0.008	0.008	0.000	0.000	0.000	0.000
26	I	27	PHE	0	-0.013	-0.018	21.929	-0.016	-0.016	0.000	0.000	0.000	0.000
27	I	28	GLY	0	0.052	0.018	23.413	0.009	0.009	0.000	0.000	0.000	0.000
28	I	29	THR	0	-0.070	-0.033	22.575	0.006	0.006	0.000	0.000	0.000	0.000
29	I	30	ASP	-1	-0.689	-0.797	18.874	-0.100	-0.100	0.000	0.000	0.000	0.000
30	I	31	GLN	0	-0.027	-0.041	13.872	0.067	0.067	0.000	0.000	0.000	0.000
31	I	32	SER	0	-0.046	-0.060	18.450	0.029	0.029	0.000	0.000	0.000	0.000
32	I	33	ALA	0	-0.023	-0.009	21.655	0.011	0.011	0.000	0.000	0.000	0.000
33	I	34	TRP	0	0.005	-0.011	19.084	0.016	0.016	0.000	0.000	0.000	0.000
34	I	35	ASN	0	-0.003	-0.004	22.169	0.020	0.020	0.000	0.000	0.000	0.000
35	I	36	ARG	1	0.874	0.928	23.992	-0.011	-0.011	0.000	0.000	0.000	0.000
36	I	37	ILE	0	-0.029	-0.005	24.396	0.002	0.002	0.000	0.000	0.000	0.000
37	I	38	LEU	0	0.049	0.019	19.853	0.009	0.009	0.000	0.000	0.000	0.000
38	I	39	PRO	0	0.025	-0.002	23.418	0.015	0.015	0.000	0.000	0.000	0.000
39	I	40	PHE	0	-0.085	-0.034	26.149	0.003	0.003	0.000	0.000	0.000	0.000
40	I	41	PHE	0	0.008	-0.005	22.928	0.006	0.006	0.000	0.000	0.000	0.000
41	I	42	LEU	0	0.028	0.028	20.430	0.017	0.017	0.000	0.000	0.000	0.000
42	I	43	ARG	1	0.863	0.919	22.496	-0.122	-0.122	0.000	0.000	0.000	0.000
43	I	44	ASP	-1	-0.871	-0.918	24.290	0.154	0.154	0.000	0.000	0.000	0.000
44	I	45	TYR	0	-0.029	-0.036	19.955	0.015	0.015	0.000	0.000	0.000	0.000
45	I	46	ARG	1	0.932	0.981	10.244	-0.937	-0.937	0.000	0.000	0.000	0.000
46	I	47	VAL	0	-0.014	-0.017	16.197	0.045	0.045	0.000	0.000	0.000	0.000
47	I	48	VAL	0	0.015	0.003	11.169	0.005	0.005	0.000	0.000	0.000	0.000
48	I	49	LEU	0	-0.035	-0.018	13.349	-0.028	-0.028	0.000	0.000	0.000	0.000
49	I	50	TYR	0	0.025	0.009	10.684	0.037	0.037	0.000	0.000	0.000	0.000
50	I	51	ASP	-1	-0.739	-0.832	12.501	-0.122	-0.122	0.000	0.000	0.000	0.000
51	I	52	LEU	0	0.002	-0.012	12.797	-0.037	-0.037	0.000	0.000	0.000	0.000
52	I	53	VAL	0	0.050	0.015	12.859	-0.014	-0.014	0.000	0.000	0.000	0.000
53	I	54	CYS	0	-0.055	-0.014	15.131	-0.006	-0.006	0.000	0.000	0.000	0.000
54	I	55	ALA	0	0.028	0.016	17.351	0.023	0.023	0.000	0.000	0.000	0.000
55	I	56	GLY	0	0.003	-0.015	18.862	-0.029	-0.029	0.000	0.000	0.000	0.000
56	I	57	SER	0	-0.069	-0.053	17.158	0.001	0.001	0.000	0.000	0.000	0.000
57	I	58	VAL	0	-0.014	0.010	13.996	-0.038	-0.038	0.000	0.000	0.000	0.000
58	I	59	ASN	0	-0.019	-0.028	15.692	0.079	0.079	0.000	0.000	0.000	0.000
59	I	60	PRO	0	0.019	-0.008	16.826	-0.029	-0.029	0.000	0.000	0.000	0.000
60	I	61	ASP	-1	-0.892	-0.922	17.487	-0.384	-0.384	0.000	0.000	0.000	0.000
61	I	62	PHE	0	-0.035	-0.028	10.608	-0.038	-0.038	0.000	0.000	0.000	0.000
62	I	63	PHE	0	-0.015	0.002	15.160	0.013	0.013	0.000	0.000	0.000	0.000
63	I	64	ASP	-1	-0.771	-0.868	16.412	-0.304	-0.304	0.000	0.000	0.000	0.000
64	I	65	PHE	0	0.002	-0.008	18.128	0.026	0.026	0.000	0.000	0.000	0.000
65	I	66	ARG	1	0.797	0.885	16.530	0.313	0.313	0.000	0.000	0.000	0.000
66	I	67	ARG	1	0.752	0.853	11.176	0.289	0.289	0.000	0.000	0.000	0.000
67	I	68	TYR	0	-0.062	-0.052	12.106	0.009	0.009	0.000	0.000	0.000	0.000
68	I	69	THR	0	0.022	-0.001	18.683	0.010	0.010	0.000	0.000	0.000	0.000
69	I	70	THR	0	-0.065	-0.053	20.434	0.006	0.006	0.000	0.000	0.000	0.000
70	I	71	LEU	0	0.043	-0.003	19.137	-0.014	-0.014	0.000	0.000	0.000	0.000
71	I	72	ASP	-1	-0.850	-0.897	17.115	0.061	0.061	0.000	0.000	0.000	0.000
72	I	73	PRO	0	-0.007	0.007	14.070	0.039	0.039	0.000	0.000	0.000	0.000
73	I	74	TYR	0	0.044	0.008	12.670	-0.025	-0.025	0.000	0.000	0.000	0.000
74	I	75	VAL	0	-0.050	-0.018	12.826	0.049	0.049	0.000	0.000	0.000	0.000
75	I	76	ASP	-1	-0.798	-0.874	10.642	0.178	0.178	0.000	0.000	0.000	0.000
76	I	77	ASP	-1	-0.772	-0.842	8.287	-0.172	-0.172	0.000	0.000	0.000	0.000
77	I	78	LEU	0	-0.020	-0.003	7.837	0.136	0.136	0.000	0.000	0.000	0.000
78	I	79	LEU	0	-0.002	-0.007	9.126	0.184	0.184	0.000	0.000	0.000	0.000
79	I	80	HIS	0	-0.006	0.010	2.293	1.545	2.325	1.456	-0.993	-1.244	-0.006
80	I	81	ILE	0	-0.026	-0.022	4.364	1.229	1.433	-0.001	-0.029	-0.175	0.000
81	I	82	LEU	0	-0.024	-0.019	5.880	0.469	0.469	0.000	0.000	0.000	0.000
82	I	83	ASP	-1	-0.784	-0.867	6.507	1.792	1.792	0.000	0.000	0.000	0.000
83	I	84	ALA	0	-0.026	-0.003	2.210	1.356	0.457	4.567	-2.512	-1.155	-0.006
84	I	85	LEU	0	-0.064	-0.024	4.210	-1.332	-1.285	-0.001	-0.012	-0.034	0.000
85	I	86	GLY	0	-0.013	-0.004	6.785	-0.679	-0.679	0.000	0.000	0.000	0.000
86	I	87	ILE	0	-0.122	-0.054	9.046	-0.453	-0.453	0.000	0.000	0.000	0.000
87	I	88	ASP	-1	-0.851	-0.918	11.547	0.858	0.858	0.000	0.000	0.000	0.000
88	I	89	CYS	0	-0.067	-0.036	14.172	-0.115	-0.115	0.000	0.000	0.000	0.000
89	I	90	CYS	0	-0.047	-0.016	15.090	-0.001	-0.001	0.000	0.000	0.000	0.000
90	I	91	ALA	0	-0.014	0.018	17.176	-0.047	-0.047	0.000	0.000	0.000	0.000
91	I	92	TYR	0	0.019	-0.018	15.004	0.019	0.019	0.000	0.000	0.000	0.000
92	I	93	VAL	0	-0.024	-0.017	18.709	-0.032	-0.032	0.000	0.000	0.000	0.000
93	I	94	GLY	0	0.029	0.023	19.189	0.005	0.005	0.000	0.000	0.000	0.000
94	I	95	HIS	0	-0.029	-0.025	20.673	-0.009	-0.009	0.000	0.000	0.000	0.000
95	I	96	ALA	0	0.012	-0.005	22.440	-0.009	-0.009	0.000	0.000	0.000	0.000
96	I	97	VAL	0	0.017	0.016	20.419	0.014	0.014	0.000	0.000	0.000	0.000
97	I	98	SER	0	0.041	-0.003	18.433	0.013	0.013	0.000	0.000	0.000	0.000
98	I	99	ALA	0	-0.039	0.001	19.331	0.037	0.037	0.000	0.000	0.000	0.000
99	I	100	MET	0	-0.011	0.017	21.617	0.024	0.024	0.000	0.000	0.000	0.000
100	I	101	ILE	0	0.035	0.016	15.522	0.014	0.014	0.000	0.000	0.000	0.000
101	I	102	GLY	0	0.064	0.028	17.235	0.038	0.038	0.000	0.000	0.000	0.000
102	I	103	ILE	0	-0.025	-0.013	18.265	0.031	0.031	0.000	0.000	0.000	0.000
103	I	104	LEU	0	0.027	0.013	18.693	0.018	0.018	0.000	0.000	0.000	0.000
104	I	105	ALA	0	0.028	0.013	14.739	0.022	0.022	0.000	0.000	0.000	0.000
105	I	106	SER	0	-0.066	-0.052	16.383	0.035	0.035	0.000	0.000	0.000	0.000
106	I	107	ILE	0	-0.045	-0.028	19.070	0.004	0.004	0.000	0.000	0.000	0.000
107	I	108	ARG	1	0.816	0.892	13.254	-0.285	-0.285	0.000	0.000	0.000	0.000
108	I	109	ARG	1	0.753	0.842	10.611	-1.062	-1.062	0.000	0.000	0.000	0.000
109	I	110	PRO	0	0.014	0.009	16.863	0.008	0.008	0.000	0.000	0.000	0.000
110	I	111	GLU	-1	-0.824	-0.912	15.521	0.642	0.642	0.000	0.000	0.000	0.000
111	I	112	LEU	0	0.009	0.032	11.947	-0.009	-0.009	0.000	0.000	0.000	0.000
112	I	113	PHE	0	-0.018	-0.019	14.278	0.001	0.001	0.000	0.000	0.000	0.000
113	I	114	SER	0	-0.008	-0.015	18.802	-0.052	-0.052	0.000	0.000	0.000	0.000
114	I	115	LYS	1	0.801	0.882	21.332	-0.233	-0.233	0.000	0.000	0.000	0.000
115	I	116	LEU	0	0.025	0.023	19.633	0.023	0.023	0.000	0.000	0.000	0.000
116	I	117	ILE	0	-0.036	-0.024	22.339	-0.023	-0.023	0.000	0.000	0.000	0.000
117	I	118	LEU	0	0.003	0.006	22.965	0.002	0.002	0.000	0.000	0.000	0.000
118	I	119	ILE	0	0.003	-0.004	24.803	-0.012	-0.012	0.000	0.000	0.000	0.000
119	I	120	GLY	0	0.045	0.028	26.297	-0.006	-0.006	0.000	0.000	0.000	0.000
120	I	121	ALA	0	-0.036	-0.022	26.351	-0.006	-0.006	0.000	0.000	0.000	0.000
121	I	122	SER	0	0.081	0.023	27.599	0.000	0.000	0.000	0.000	0.000	0.000
122	I	123	PRO	0	-0.018	-0.013	27.646	0.002	0.002	0.000	0.000	0.000	0.000
123	I	124	ARG	1	0.865	0.930	28.774	-0.024	-0.024	0.000	0.000	0.000	0.000
124	I	125	PHE	0	0.016	0.015	27.434	0.002	0.002	0.000	0.000	0.000	0.000
125	I	126	LEU	0	0.007	0.010	32.739	-0.001	-0.001	0.000	0.000	0.000	0.000
126	I	127	ASN	0	-0.002	-0.016	35.555	0.009	0.009	0.000	0.000	0.000	0.000
127	I	128	ASP	-1	-0.769	-0.855	37.118	0.026	0.026	0.000	0.000	0.000	0.000
128	I	129	GLU	-1	-0.915	-0.954	40.384	0.020	0.020	0.000	0.000	0.000	0.000
129	I	130	ASP	-1	-0.936	-0.950	41.588	0.033	0.033	0.000	0.000	0.000	0.000
130	I	131	TYR	0	-0.152	-0.089	33.434	0.008	0.008	0.000	0.000	0.000	0.000
131	I	132	HIS	0	0.011	0.006	39.497	-0.004	-0.004	0.000	0.000	0.000	0.000
132	I	133	GLY	0	0.019	-0.010	35.798	0.005	0.005	0.000	0.000	0.000	0.000
133	I	134	GLY	0	-0.065	-0.047	35.326	0.002	0.002	0.000	0.000	0.000	0.000
134	I	135	PHE	0	-0.037	-0.003	33.887	-0.003	-0.003	0.000	0.000	0.000	0.000
135	I	136	GLU	-1	-0.795	-0.895	38.114	0.008	0.008	0.000	0.000	0.000	0.000
136	I	137	GLN	0	0.021	-0.001	34.964	0.001	0.001	0.000	0.000	0.000	0.000
137	I	138	GLY	0	-0.024	-0.013	38.864	-0.004	-0.004	0.000	0.000	0.000	0.000
138	I	139	GLU	-1	-0.924	-0.957	39.312	-0.004	-0.004	0.000	0.000	0.000	0.000
139	I	140	ILE	0	0.039	0.018	33.766	-0.004	-0.004	0.000	0.000	0.000	0.000
140	I	141	GLU	-1	-0.780	-0.908	35.624	-0.038	-0.038	0.000	0.000	0.000	0.000
141	I	142	LYS	1	0.855	0.946	37.516	0.012	0.012	0.000	0.000	0.000	0.000
142	I	143	VAL	0	-0.007	0.005	33.727	-0.003	-0.003	0.000	0.000	0.000	0.000
143	I	144	PHE	0	-0.010	-0.002	30.678	-0.005	-0.005	0.000	0.000	0.000	0.000
144	I	145	SER	0	0.009	-0.014	34.522	-0.005	-0.005	0.000	0.000	0.000	0.000
145	I	146	ALA	0	-0.012	-0.005	37.575	-0.003	-0.003	0.000	0.000	0.000	0.000
146	I	147	MET	0	-0.057	-0.020	30.029	-0.007	-0.007	0.000	0.000	0.000	0.000
147	I	148	GLU	-1	-0.857	-0.926	33.565	-0.072	-0.072	0.000	0.000	0.000	0.000
148	I	149	ALA	0	-0.042	-0.008	35.194	-0.003	-0.003	0.000	0.000	0.000	0.000
149	I	150	ASN	0	-0.028	-0.028	37.595	-0.003	-0.003	0.000	0.000	0.000	0.000
150	I	151	TYR	0	0.072	0.033	27.908	0.005	0.005	0.000	0.000	0.000	0.000
151	I	152	GLU	-1	-0.877	-0.929	34.132	-0.058	-0.058	0.000	0.000	0.000	0.000
152	I	153	ALA	0	0.000	-0.007	35.607	0.005	0.005	0.000	0.000	0.000	0.000
153	I	154	TRP	0	0.007	0.013	29.405	0.003	0.003	0.000	0.000	0.000	0.000
154	I	155	VAL	0	-0.005	0.004	31.206	0.006	0.006	0.000	0.000	0.000	0.000
155	I	156	ASN	0	-0.043	-0.046	33.842	0.005	0.005	0.000	0.000	0.000	0.000
156	I	157	GLY	0	-0.015	0.009	37.085	0.004	0.004	0.000	0.000	0.000	0.000
157	I	158	PHE	0	-0.001	-0.017	29.973	0.006	0.006	0.000	0.000	0.000	0.000
158	I	159	ALA	0	0.031	0.005	32.764	0.006	0.006	0.000	0.000	0.000	0.000
159	I	160	PRO	0	-0.004	-0.013	33.747	0.006	0.006	0.000	0.000	0.000	0.000
160	I	161	LEU	0	-0.010	0.000	36.580	0.005	0.005	0.000	0.000	0.000	0.000
161	I	162	ALA	0	-0.021	0.003	31.348	0.005	0.005	0.000	0.000	0.000	0.000
162	I	163	VAL	0	-0.028	-0.031	32.506	0.007	0.007	0.000	0.000	0.000	0.000
163	I	164	GLY	0	-0.014	0.010	34.269	0.006	0.006	0.000	0.000	0.000	0.000
164	I	165	ALA	0	-0.002	0.000	37.398	-0.001	-0.001	0.000	0.000	0.000	0.000
165	I	166	ASP	-1	-0.899	-0.953	38.450	-0.008	-0.008	0.000	0.000	0.000	0.000
166	I	167	VAL	0	-0.033	-0.018	35.642	0.002	0.002	0.000	0.000	0.000	0.000
167	I	168	PRO	0	0.042	0.004	36.304	-0.003	-0.003	0.000	0.000	0.000	0.000
168	I	169	ALA	0	-0.060	-0.025	34.459	-0.005	-0.005	0.000	0.000	0.000	0.000
169	I	170	ALA	0	0.032	0.016	31.862	-0.004	-0.004	0.000	0.000	0.000	0.000
170	I	171	VAL	0	0.039	0.025	31.851	-0.004	-0.004	0.000	0.000	0.000	0.000
171	I	172	ARG	1	0.963	0.989	33.193	0.021	0.021	0.000	0.000	0.000	0.000
172	I	173	GLU	-1	-0.890	-0.924	27.354	-0.045	-0.045	0.000	0.000	0.000	0.000
173	I	174	PHE	0	0.019	0.006	26.708	-0.007	-0.007	0.000	0.000	0.000	0.000
174	I	175	SER	0	0.003	-0.012	28.940	-0.006	-0.006	0.000	0.000	0.000	0.000
175	I	176	ARG	1	0.750	0.865	23.393	0.069	0.069	0.000	0.000	0.000	0.000
176	I	177	THR	0	-0.029	-0.027	24.026	-0.008	-0.008	0.000	0.000	0.000	0.000
177	I	178	LEU	0	0.018	0.012	25.184	-0.014	-0.014	0.000	0.000	0.000	0.000
178	I	179	PHE	0	-0.049	-0.019	27.455	-0.007	-0.007	0.000	0.000	0.000	0.000
179	I	180	ASN	0	-0.039	-0.007	23.707	-0.001	-0.001	0.000	0.000	0.000	0.000
180	I	181	MET	0	-0.038	0.011	22.408	-0.010	-0.010	0.000	0.000	0.000	0.000
181	I	182	ARG	1	0.905	0.949	22.317	0.236	0.236	0.000	0.000	0.000	0.000
182	I	183	PRO	0	0.022	-0.001	25.593	-0.001	-0.001	0.000	0.000	0.000	0.000
183	I	184	ASP	-1	-0.791	-0.903	25.810	-0.162	-0.162	0.000	0.000	0.000	0.000
184	I	185	ILE	0	0.011	0.028	20.614	0.006	0.006	0.000	0.000	0.000	0.000
185	I	186	THR	0	-0.034	-0.021	24.131	0.006	0.006	0.000	0.000	0.000	0.000
186	I	187	LEU	0	0.031	0.001	25.809	0.013	0.013	0.000	0.000	0.000	0.000
187	I	188	PHE	0	-0.032	-0.014	22.377	0.009	0.009	0.000	0.000	0.000	0.000
188	I	189	VAL	0	0.023	-0.002	21.192	0.012	0.012	0.000	0.000	0.000	0.000
189	I	190	SER	0	-0.004	0.000	24.012	0.018	0.018	0.000	0.000	0.000	0.000
190	I	191	ARG	1	0.831	0.911	27.284	0.069	0.069	0.000	0.000	0.000	0.000
191	I	192	THR	0	-0.003	0.010	22.288	0.009	0.009	0.000	0.000	0.000	0.000
192	I	193	VAL	0	-0.037	-0.014	23.568	0.014	0.014	0.000	0.000	0.000	0.000
193	I	194	PHE	0	-0.023	-0.007	26.001	0.012	0.012	0.000	0.000	0.000	0.000
194	I	195	ASN	0	-0.041	-0.023	29.290	0.009	0.009	0.000	0.000	0.000	0.000
195	I	196	SER	0	-0.065	-0.019	26.186	0.007	0.007	0.000	0.000	0.000	0.000
196	I	197	ASP	-1	-0.788	-0.910	28.019	0.045	0.045	0.000	0.000	0.000	0.000
197	I	198	MET	0	-0.024	0.004	22.455	0.002	0.002	0.000	0.000	0.000	0.000
198	I	199	ARG	1	0.740	0.823	27.571	-0.027	-0.027	0.000	0.000	0.000	0.000
199	I	200	GLY	0	-0.004	0.006	30.560	0.005	0.005	0.000	0.000	0.000	0.000
200	I	201	VAL	0	0.009	-0.002	24.487	0.006	0.006	0.000	0.000	0.000	0.000
201	I	202	LEU	0	-0.015	0.006	26.717	0.016	0.016	0.000	0.000	0.000	0.000
202	I	203	GLY	0	0.081	0.038	28.140	0.011	0.011	0.000	0.000	0.000	0.000
203	I	204	LEU	0	-0.001	-0.005	25.517	0.005	0.005	0.000	0.000	0.000	0.000
204	I	205	VAL	0	-0.009	0.007	23.667	0.018	0.018	0.000	0.000	0.000	0.000
205	I	206	LYS	1	0.802	0.886	24.840	-0.179	-0.179	0.000	0.000	0.000	0.000
206	I	207	VAL	0	0.015	0.028	21.379	-0.009	-0.009	0.000	0.000	0.000	0.000
207	I	208	PRO	0	-0.016	-0.006	24.832	-0.020	-0.020	0.000	0.000	0.000	0.000
208	I	209	CYS	0	-0.011	0.018	25.571	0.015	0.015	0.000	0.000	0.000	0.000
209	I	210	HIS	0	-0.040	-0.039	26.622	-0.006	-0.006	0.000	0.000	0.000	0.000
210	I	211	ILE	0	0.012	0.009	27.510	0.002	0.002	0.000	0.000	0.000	0.000
211	I	212	PHE	0	-0.024	-0.022	28.257	-0.005	-0.005	0.000	0.000	0.000	0.000
212	I	213	GLN	0	-0.010	-0.009	30.192	0.000	0.000	0.000	0.000	0.000	0.000
213	I	214	THR	0	-0.012	-0.026	32.493	0.002	0.002	0.000	0.000	0.000	0.000
214	I	215	ALA	0	0.010	0.010	35.011	-0.001	-0.001	0.000	0.000	0.000	0.000
215	I	216	ARG	1	0.849	0.881	37.835	-0.023	-0.023	0.000	0.000	0.000	0.000
216	I	217	ASP	-1	-0.726	-0.825	31.941	0.028	0.028	0.000	0.000	0.000	0.000
217	I	218	HIS	0	0.001	-0.004	31.864	0.005	0.005	0.000	0.000	0.000	0.000
218	I	219	SER	0	-0.056	-0.034	31.590	-0.003	-0.003	0.000	0.000	0.000	0.000
219	I	220	VAL	0	-0.009	-0.001	30.572	0.002	0.002	0.000	0.000	0.000	0.000
220	I	221	PRO	0	0.073	0.046	33.883	0.002	0.002	0.000	0.000	0.000	0.000
221	I	222	ALA	0	0.029	0.005	36.377	0.005	0.005	0.000	0.000	0.000	0.000
222	I	223	SER	0	0.023	0.008	37.799	0.004	0.004	0.000	0.000	0.000	0.000
223	I	224	VAL	0	0.040	0.036	32.329	0.005	0.005	0.000	0.000	0.000	0.000
224	I	225	ALA	0	0.032	0.019	32.950	0.007	0.007	0.000	0.000	0.000	0.000
225	I	226	THR	0	-0.061	-0.040	34.027	0.008	0.008	0.000	0.000	0.000	0.000
226	I	227	TYR	0	0.013	0.005	33.151	0.003	0.003	0.000	0.000	0.000	0.000
227	I	228	LEU	0	0.045	0.012	28.676	0.006	0.006	0.000	0.000	0.000	0.000
228	I	229	LYS	1	0.880	0.939	31.983	-0.070	-0.070	0.000	0.000	0.000	0.000
229	I	230	ASN	0	-0.028	-0.015	33.833	0.007	0.007	0.000	0.000	0.000	0.000
230	I	231	HIS	0	-0.004	0.005	32.548	-0.004	-0.004	0.000	0.000	0.000	0.000
231	I	232	LEU	0	-0.006	0.002	26.575	0.005	0.005	0.000	0.000	0.000	0.000
232	I	233	GLY	0	0.012	0.026	29.074	-0.004	-0.004	0.000	0.000	0.000	0.000
233	I	234	GLY	0	0.064	0.039	28.801	0.008	0.008	0.000	0.000	0.000	0.000
234	I	235	LYS	1	0.873	0.943	29.845	-0.149	-0.149	0.000	0.000	0.000	0.000
235	I	236	ASN	0	-0.008	-0.019	30.161	0.016	0.016	0.000	0.000	0.000	0.000
236	I	237	THR	0	-0.061	-0.050	31.277	-0.003	-0.003	0.000	0.000	0.000	0.000
237	I	238	VAL	0	0.014	0.018	31.711	0.004	0.004	0.000	0.000	0.000	0.000
238	I	239	HIS	0	0.004	0.003	31.367	0.006	0.006	0.000	0.000	0.000	0.000
239	I	240	TRP	0	0.025	-0.001	33.770	-0.003	-0.003	0.000	0.000	0.000	0.000
240	I	241	LEU	0	-0.011	0.000	31.008	-0.002	-0.002	0.000	0.000	0.000	0.000
241	I	242	ASN	0	-0.002	0.003	35.671	-0.006	-0.006	0.000	0.000	0.000	0.000
242	I	243	ILE	0	-0.052	-0.036	33.140	-0.001	-0.001	0.000	0.000	0.000	0.000
243	I	244	GLU	-1	-0.813	-0.887	36.820	0.019	0.019	0.000	0.000	0.000	0.000
244	I	245	GLY	0	0.063	0.042	35.292	-0.001	-0.001	0.000	0.000	0.000	0.000
245	I	246	HIS	1	0.802	0.917	27.970	-0.019	-0.019	0.000	0.000	0.000	0.000
246	I	247	LEU	0	0.004	0.010	27.602	0.005	0.005	0.000	0.000	0.000	0.000
247	I	248	PRO	0	0.042	0.032	29.165	-0.002	-0.002	0.000	0.000	0.000	0.000
248	I	249	HIS	0	0.005	-0.004	24.098	0.003	0.003	0.000	0.000	0.000	0.000
249	I	250	LEU	0	0.017	0.018	26.445	-0.003	-0.003	0.000	0.000	0.000	0.000
250	I	251	SER	0	0.001	0.001	29.796	-0.001	-0.001	0.000	0.000	0.000	0.000
251	I	252	ALA	0	0.008	-0.004	32.606	-0.002	-0.002	0.000	0.000	0.000	0.000
252	I	253	PRO	0	0.045	0.017	29.116	0.007	0.007	0.000	0.000	0.000	0.000
253	I	254	THR	0	0.007	-0.006	30.865	0.008	0.008	0.000	0.000	0.000	0.000
254	I	255	LEU	0	-0.029	0.002	33.118	0.005	0.005	0.000	0.000	0.000	0.000
255	I	256	LEU	0	0.050	0.016	27.543	0.007	0.007	0.000	0.000	0.000	0.000
256	I	257	ALA	0	0.045	0.014	28.454	0.010	0.010	0.000	0.000	0.000	0.000
257	I	258	GLN	0	-0.046	-0.019	29.455	0.011	0.011	0.000	0.000	0.000	0.000
258	I	259	GLU	-1	-0.800	-0.871	31.639	0.095	0.095	0.000	0.000	0.000	0.000
259	I	260	LEU	0	0.011	0.012	24.903	0.008	0.008	0.000	0.000	0.000	0.000
260	I	261	ARG	1	0.971	0.989	27.647	-0.098	-0.098	0.000	0.000	0.000	0.000
261	I	262	ARG	1	0.825	0.911	29.082	-0.077	-0.077	0.000	0.000	0.000	0.000
262	I	263	ALA	0	0.021	0.015	28.159	0.005	0.005	0.000	0.000	0.000	0.000
263	I	264	LEU	0	-0.039	-0.014	23.149	0.012	0.012	0.000	0.000	0.000	0.000
264	I	265	SER	0	-0.088	-0.036	27.011	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(I:2:GLY)