FMO DATABASE

FMODB ID: 76KMK

Calculation Name: 2HVM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HVM

Chain ID: A

ChEMBL ID:

UniProt ID: P23472

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	OptH
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	270
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3692518.456779
FMO2-HF: Nuclear repulsion	3588922.254135
FMO2-HF: Total energy	-103596.202644
FMO2-MP2: Total energy	-103899.371078

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:GLY)

Summations of interaction energy for fragment #1(A:1: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.
-7.245	-3.661	10.207	-7.117	-6.673	-0.041

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.001

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	ILE	0	0.028	0.008	3.823	-0.257	1.599	-0.014	-1.100	-0.742	0.005
4	A	4	ALA	0	-0.013	0.003	7.069	0.264	0.264	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.033	-0.006	9.613	0.064	0.064	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.010	-0.009	13.152	0.050	0.050	0.000	0.000	0.000	0.000
7	A	7	TRP	0	-0.026	-0.035	16.586	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.025	0.000	19.408	0.025	0.025	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.038	-0.029	22.791	0.034	0.034	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.021	0.014	24.512	0.022	0.022	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.028	0.009	25.567	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.054	-0.031	27.712	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.774	-0.852	21.799	-0.356	-0.356	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.034	0.030	22.427	-0.040	-0.040	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.014	-0.006	23.754	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.049	0.039	18.575	-0.032	-0.032	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.078	0.020	19.880	-0.042	-0.042	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.010	0.005	20.447	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.011	-0.005	16.469	-0.042	-0.042	0.000	0.000	0.000	0.000
20	A	20	CYS	0	-0.036	-0.020	15.619	-0.121	-0.121	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.009	0.008	15.799	-0.050	-0.050	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.076	-0.027	15.086	-0.048	-0.048	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.940	0.966	12.986	0.675	0.675	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.962	0.999	10.859	0.699	0.699	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.083	-0.067	9.418	-0.314	-0.314	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.021	0.003	6.687	-0.300	-0.300	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.021	-0.008	5.834	0.280	0.280	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.009	0.000	10.937	-0.078	-0.078	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.021	0.005	13.296	0.105	0.105	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.011	-0.018	16.565	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.043	0.027	20.239	0.028	0.028	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.062	0.030	20.884	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.053	-0.018	24.420	0.009	0.009	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.032	0.012	26.776	0.007	0.007	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.910	0.977	28.450	0.087	0.087	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.023	-0.013	27.169	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.104	0.061	32.446	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.039	-0.042	34.193	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.007	0.012	37.723	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.078	-0.042	34.796	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.002	0.000	36.536	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.001	-0.013	31.512	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.042	-0.020	32.068	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.004	0.008	25.466	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.009	-0.002	27.966	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.022	0.007	24.623	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.043	0.018	27.504	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.009	-0.007	29.492	0.009	0.009	0.000	0.000	0.000	0.000
49	A	49	HIS	1	0.750	0.872	24.225	0.277	0.277	0.000	0.000	0.000	0.000
50	A	50	CYS	0	-0.063	-0.032	29.182	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.033	0.017	31.703	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.026	0.004	31.970	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.011	0.015	33.792	0.006	0.006	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.001	-0.002	37.450	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.046	0.032	34.924	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.039	0.017	34.601	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	58	THR	0	0.008	0.006	29.285	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	59	ILE	0	0.032	0.021	29.067	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.003	-0.013	24.079	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	61	SER	0	0.009	-0.025	24.602	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	62	ASN	0	-0.046	-0.020	24.968	0.002	0.002	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.013	0.008	22.653	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.006	-0.002	20.317	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.958	0.983	19.965	0.143	0.143	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.021	-0.009	20.744	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	68	GLN	0	0.004	-0.015	16.022	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	69	ILE	0	-0.051	-0.005	16.941	0.012	0.012	0.000	0.000	0.000	0.000
68	A	70	GLN	0	-0.068	-0.039	15.094	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	71	GLY	0	-0.005	0.011	12.948	-0.091	-0.091	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.058	-0.017	11.638	-0.044	-0.044	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.896	0.959	10.779	0.313	0.313	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.018	-0.029	13.510	-0.084	-0.084	0.000	0.000	0.000	0.000
73	A	75	MET	0	0.000	0.008	12.924	0.075	0.075	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.021	-0.005	17.696	-0.027	-0.027	0.000	0.000	0.000	0.000
75	A	77	SER	0	-0.046	-0.038	18.970	0.022	0.022	0.000	0.000	0.000	0.000
76	A	78	LEU	0	-0.041	-0.035	20.723	0.006	0.006	0.000	0.000	0.000	0.000
77	A	79	GLY	0	0.033	0.004	22.939	0.001	0.001	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.064	0.030	23.176	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.058	0.038	24.183	0.017	0.017	0.000	0.000	0.000	0.000
80	A	82	ILE	0	-0.034	-0.013	26.211	0.014	0.014	0.000	0.000	0.000	0.000
81	A	83	GLY	0	0.034	0.001	29.044	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	84	SER	0	-0.079	-0.026	31.120	0.002	0.002	0.000	0.000	0.000	0.000
83	A	85	TYR	0	-0.032	-0.007	26.443	0.011	0.011	0.000	0.000	0.000	0.000
84	A	86	THR	0	-0.006	-0.008	31.276	0.005	0.005	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.008	-0.001	28.998	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.002	-0.012	32.975	0.004	0.004	0.000	0.000	0.000	0.000
87	A	89	SER	0	-0.006	-0.011	35.618	0.004	0.004	0.000	0.000	0.000	0.000
88	A	90	GLN	0	0.059	0.026	34.068	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.020	0.007	34.816	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.792	-0.881	34.653	-0.036	-0.036	0.000	0.000	0.000	0.000
91	A	93	ALA	0	0.025	0.021	30.704	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.920	0.960	31.318	0.003	0.003	0.000	0.000	0.000	0.000
93	A	95	ASN	0	0.015	0.010	33.149	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.021	-0.014	28.968	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	97	ALA	0	0.032	0.010	28.565	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.811	-0.884	29.399	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	99	TYR	0	-0.012	-0.007	29.914	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.022	0.001	25.456	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	101	TRP	0	0.080	0.034	25.697	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	102	ASN	0	-0.014	-0.023	28.497	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	103	ASN	0	-0.061	-0.026	30.265	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	104	PHE	0	0.016	0.012	24.768	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	105	LEU	0	-0.002	0.016	22.343	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	106	GLY	0	0.002	-0.002	25.545	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	107	GLY	0	0.013	0.020	27.473	0.007	0.007	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.888	0.932	30.899	0.050	0.050	0.000	0.000	0.000	0.000
107	A	109	SER	0	0.038	0.002	33.305	0.005	0.005	0.000	0.000	0.000	0.000
108	A	110	SER	0	-0.001	0.004	35.020	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	111	SER	0	-0.028	-0.012	35.913	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.836	0.931	27.059	0.098	0.098	0.000	0.000	0.000	0.000
111	A	113	PRO	0	0.019	0.008	29.691	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	114	LEU	0	0.002	0.000	24.562	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	115	GLY	0	0.004	0.028	27.773	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.883	-0.949	29.102	-0.101	-0.101	0.000	0.000	0.000	0.000
115	A	117	ALA	0	-0.093	-0.030	23.791	0.006	0.006	0.000	0.000	0.000	0.000
116	A	118	VAL	0	-0.021	0.003	22.844	0.008	0.008	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.004	-0.004	20.506	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.851	-0.925	16.277	-0.218	-0.218	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.046	0.008	17.897	0.040	0.040	0.000	0.000	0.000	0.000
120	A	122	ILE	0	-0.068	-0.021	18.811	-0.025	-0.025	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.739	-0.822	16.176	-0.212	-0.212	0.000	0.000	0.000	0.000
122	A	124	PHE	0	-0.028	-0.030	18.371	0.006	0.006	0.000	0.000	0.000	0.000
123	A	125	ASP	-1	-0.816	-0.918	19.405	-0.181	-0.181	0.000	0.000	0.000	0.000
124	A	126	ILE	0	-0.046	-0.020	20.815	0.000	0.000	0.000	0.000	0.000	0.000
125	A	127	GLU	-1	-0.866	-0.941	21.767	-0.143	-0.143	0.000	0.000	0.000	0.000
126	A	128	HIS	0	-0.056	-0.022	25.252	0.008	0.008	0.000	0.000	0.000	0.000
127	A	129	GLY	0	0.011	0.009	29.000	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	130	SER	0	-0.029	-0.010	31.587	0.006	0.006	0.000	0.000	0.000	0.000
129	A	131	THR	0	0.055	0.024	29.179	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	132	LEU	0	-0.037	-0.019	29.620	0.008	0.008	0.000	0.000	0.000	0.000
131	A	133	TYR	0	0.034	0.020	30.849	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	134	TRP	0	0.014	-0.006	25.232	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.830	-0.933	25.650	0.038	0.038	0.000	0.000	0.000	0.000
134	A	136	ASP	-1	-0.900	-0.953	26.715	0.031	0.031	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.021	0.000	25.921	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	ALA	0	0.023	0.016	22.817	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	139	ARG	1	0.920	0.954	24.536	-0.058	-0.058	0.000	0.000	0.000	0.000
138	A	140	TYR	0	-0.033	-0.021	26.809	0.002	0.002	0.000	0.000	0.000	0.000
139	A	141	LEU	0	0.010	0.000	23.412	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	142	SER	0	-0.013	-0.003	22.688	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	143	ALA	0	-0.012	-0.010	24.085	0.007	0.007	0.000	0.000	0.000	0.000
142	A	144	TYR	0	-0.016	-0.036	26.273	0.001	0.001	0.000	0.000	0.000	0.000
143	A	145	SER	0	0.004	0.009	22.417	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	146	LYS	1	0.901	0.948	24.435	-0.067	-0.067	0.000	0.000	0.000	0.000
145	A	147	GLN	0	-0.044	-0.016	27.353	0.001	0.001	0.000	0.000	0.000	0.000
146	A	148	GLY	0	0.010	0.016	26.336	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	149	LYS	1	0.914	0.966	19.945	0.105	0.105	0.000	0.000	0.000	0.000
148	A	150	LYS	1	0.870	0.932	15.532	-0.138	-0.138	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.012	0.008	19.837	-0.027	-0.027	0.000	0.000	0.000	0.000
150	A	152	TYR	0	-0.055	-0.036	12.865	0.031	0.031	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.010	0.010	16.688	-0.034	-0.034	0.000	0.000	0.000	0.000
152	A	154	THR	0	-0.019	-0.036	13.357	0.028	0.028	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.001	-0.001	14.766	0.004	0.004	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.015	0.024	14.805	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	157	PRO	0	0.015	0.033	15.631	0.002	0.002	0.000	0.000	0.000	0.000
156	A	158	GLN	0	0.076	0.041	17.533	-0.019	-0.019	0.000	0.000	0.000	0.000
157	A	159	CYS	0	-0.073	-0.030	17.541	0.038	0.038	0.000	0.000	0.000	0.000
158	A	160	PRO	0	0.011	0.011	18.974	0.031	0.031	0.000	0.000	0.000	0.000
159	A	161	PHE	0	-0.028	0.026	19.576	0.002	0.002	0.000	0.000	0.000	0.000
160	A	162	PRO	0	-0.013	-0.025	22.204	0.004	0.004	0.000	0.000	0.000	0.000
161	A	163	ASP	-1	-0.735	-0.882	21.144	-0.034	-0.034	0.000	0.000	0.000	0.000
162	A	164	ARG	1	0.926	0.960	23.219	0.014	0.014	0.000	0.000	0.000	0.000
163	A	165	TYR	0	-0.021	-0.011	24.701	0.004	0.004	0.000	0.000	0.000	0.000
164	A	166	LEU	0	0.014	-0.001	19.735	0.006	0.006	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.003	0.013	22.337	0.016	0.016	0.000	0.000	0.000	0.000
166	A	168	THR	0	0.007	-0.011	23.486	0.019	0.019	0.000	0.000	0.000	0.000
167	A	169	ALA	0	0.042	0.014	22.787	0.011	0.011	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.012	0.004	17.360	0.015	0.015	0.000	0.000	0.000	0.000
169	A	171	ASN	0	0.006	0.005	20.351	0.043	0.043	0.000	0.000	0.000	0.000
170	A	172	THR	0	-0.123	-0.066	22.399	0.012	0.012	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.001	0.006	19.590	0.006	0.006	0.000	0.000	0.000	0.000
172	A	174	LEU	0	-0.075	-0.032	19.381	0.018	0.018	0.000	0.000	0.000	0.000
173	A	175	PHE	0	-0.012	0.008	15.887	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.808	-0.903	12.778	0.202	0.202	0.000	0.000	0.000	0.000
175	A	177	TYR	0	-0.037	-0.034	8.242	0.027	0.027	0.000	0.000	0.000	0.000
176	A	178	VAL	0	0.041	0.023	10.989	-0.068	-0.068	0.000	0.000	0.000	0.000
177	A	179	TRP	0	-0.021	-0.033	9.022	0.004	0.004	0.000	0.000	0.000	0.000
178	A	180	VAL	0	-0.009	0.014	11.709	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	181	GLN	0	-0.059	-0.034	13.692	-0.072	-0.072	0.000	0.000	0.000	0.000
180	A	182	PHE	0	-0.039	-0.041	12.604	0.058	0.058	0.000	0.000	0.000	0.000
181	A	183	TYR	0	0.014	-0.011	15.705	-0.034	-0.034	0.000	0.000	0.000	0.000
182	A	184	ASN	0	0.018	0.016	19.707	0.015	0.015	0.000	0.000	0.000	0.000
183	A	185	ASN	0	0.009	-0.016	21.593	0.031	0.031	0.000	0.000	0.000	0.000
184	A	186	PRO	0	0.001	-0.007	22.808	0.005	0.005	0.000	0.000	0.000	0.000
185	A	187	PRO	0	0.002	-0.003	24.300	0.003	0.003	0.000	0.000	0.000	0.000
186	A	189	GLN	0	0.076	0.055	18.929	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	190	TYR	0	0.000	-0.005	18.186	0.027	0.027	0.000	0.000	0.000	0.000
188	A	191	SER	0	0.005	0.000	20.091	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	192	SER	0	0.048	0.004	23.276	0.000	0.000	0.000	0.000	0.000	0.000
190	A	193	GLY	0	0.014	0.027	23.624	0.013	0.013	0.000	0.000	0.000	0.000
191	A	194	ASN	0	-0.032	-0.012	23.407	0.027	0.027	0.000	0.000	0.000	0.000
192	A	195	ILE	0	0.044	0.003	17.514	-0.018	-0.018	0.000	0.000	0.000	0.000
193	A	196	ASN	0	0.017	0.003	19.121	0.026	0.026	0.000	0.000	0.000	0.000
194	A	197	ASN	0	-0.006	0.000	20.896	0.034	0.034	0.000	0.000	0.000	0.000
195	A	198	ILE	0	0.028	0.026	14.978	0.014	0.014	0.000	0.000	0.000	0.000
196	A	199	ILE	0	0.013	0.014	14.650	0.025	0.025	0.000	0.000	0.000	0.000
197	A	200	ASN	0	-0.019	-0.009	16.890	0.059	0.059	0.000	0.000	0.000	0.000
198	A	201	SER	0	-0.011	0.001	17.914	0.020	0.020	0.000	0.000	0.000	0.000
199	A	202	TRP	0	0.036	0.014	8.070	-0.031	-0.031	0.000	0.000	0.000	0.000
200	A	203	ASN	0	0.022	-0.002	14.764	0.108	0.108	0.000	0.000	0.000	0.000
201	A	204	ARG	1	0.953	0.995	16.639	-0.095	-0.095	0.000	0.000	0.000	0.000
202	A	205	TRP	0	0.003	-0.018	14.712	0.024	0.024	0.000	0.000	0.000	0.000
203	A	206	THR	0	-0.078	-0.044	11.403	0.044	0.044	0.000	0.000	0.000	0.000
204	A	207	THR	0	-0.068	-0.049	14.203	0.037	0.037	0.000	0.000	0.000	0.000
205	A	208	SER	0	-0.027	0.000	17.559	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	209	ILE	0	0.020	0.028	14.772	-0.028	-0.028	0.000	0.000	0.000	0.000
207	A	210	ASN	0	-0.048	-0.027	16.352	0.100	0.100	0.000	0.000	0.000	0.000
208	A	211	ALA	0	0.055	0.030	13.607	-0.061	-0.061	0.000	0.000	0.000	0.000
209	A	212	GLY	0	-0.017	-0.001	11.638	0.077	0.077	0.000	0.000	0.000	0.000
210	A	213	LYS	1	0.836	0.924	6.023	-2.397	-2.397	0.000	0.000	0.000	0.000
211	A	214	ILE	0	0.013	0.010	8.306	-0.255	-0.255	0.000	0.000	0.000	0.000
212	A	215	PHE	0	-0.027	-0.018	5.329	0.374	0.374	0.000	0.000	0.000	0.000
213	A	216	LEU	0	0.008	-0.004	7.785	0.085	0.085	0.000	0.000	0.000	0.000
214	A	217	GLY	0	0.027	0.019	9.871	-0.222	-0.222	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.031	-0.022	12.028	0.096	0.096	0.000	0.000	0.000	0.000
216	A	219	PRO	0	0.020	0.020	14.414	-0.054	-0.054	0.000	0.000	0.000	0.000
217	A	220	ALA	0	0.004	-0.013	15.921	-0.019	-0.019	0.000	0.000	0.000	0.000
218	A	221	ALA	0	0.014	0.003	16.921	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	222	PRO	0	-0.020	-0.003	20.545	0.009	0.009	0.000	0.000	0.000	0.000
220	A	223	GLU	-1	-0.876	-0.952	23.185	-0.229	-0.229	0.000	0.000	0.000	0.000
221	A	224	ALA	0	-0.091	-0.028	20.361	0.009	0.009	0.000	0.000	0.000	0.000
222	A	225	ALA	0	-0.020	-0.016	20.949	0.002	0.002	0.000	0.000	0.000	0.000
223	A	226	GLY	0	0.015	0.028	23.010	0.007	0.007	0.000	0.000	0.000	0.000
224	A	227	SER	0	-0.031	-0.026	23.948	0.015	0.015	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.040	0.005	20.553	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	229	TYR	0	0.038	0.038	18.383	-0.028	-0.028	0.000	0.000	0.000	0.000
227	A	230	VAL	0	0.007	0.003	15.598	0.044	0.044	0.000	0.000	0.000	0.000
228	A	231	PRO	0	0.012	0.030	16.973	-0.061	-0.061	0.000	0.000	0.000	0.000
229	A	232	PRO	0	0.081	0.026	14.556	0.013	0.013	0.000	0.000	0.000	0.000
230	A	233	ASP	-1	-0.826	-0.914	14.221	-0.285	-0.285	0.000	0.000	0.000	0.000
231	A	234	VAL	0	0.006	0.036	15.987	0.040	0.040	0.000	0.000	0.000	0.000
232	A	235	LEU	0	-0.005	-0.003	10.326	0.053	0.053	0.000	0.000	0.000	0.000
233	A	236	ILE	0	-0.005	-0.006	10.947	0.045	0.045	0.000	0.000	0.000	0.000
234	A	237	SER	0	-0.052	-0.053	12.090	0.091	0.091	0.000	0.000	0.000	0.000
235	A	238	ARG	1	0.905	0.951	14.862	0.109	0.109	0.000	0.000	0.000	0.000
236	A	239	ILE	0	-0.010	0.005	11.607	0.058	0.058	0.000	0.000	0.000	0.000
237	A	240	LEU	0	0.020	-0.005	6.565	0.117	0.117	0.000	0.000	0.000	0.000
238	A	241	PRO	0	-0.013	0.002	9.002	0.255	0.255	0.000	0.000	0.000	0.000
239	A	242	GLU	-1	-0.875	-0.944	10.899	0.483	0.483	0.000	0.000	0.000	0.000
240	A	243	ILE	0	0.005	-0.010	8.022	0.112	0.112	0.000	0.000	0.000	0.000
241	A	244	LYS	1	0.849	0.916	4.197	-0.024	0.058	-0.001	-0.008	-0.073	0.000
242	A	245	LYS	1	0.856	0.956	7.516	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	246	SER	0	-0.022	0.008	9.756	0.016	0.016	0.000	0.000	0.000	0.000
244	A	247	PRO	0	0.064	0.025	8.761	0.420	0.420	0.000	0.000	0.000	0.000
245	A	248	LYS	1	0.862	0.910	9.001	-0.253	-0.253	0.000	0.000	0.000	0.000
246	A	249	TYR	0	0.011	-0.001	2.499	-1.389	-0.141	0.378	-0.697	-0.929	-0.002
247	A	250	GLY	0	-0.009	-0.007	3.999	1.370	1.618	0.002	-0.077	-0.173	0.000
248	A	251	GLY	0	0.003	-0.002	2.449	-2.477	-1.539	2.902	-2.153	-1.687	-0.018
249	A	252	VAL	0	-0.021	-0.001	3.446	1.020	1.101	0.034	0.021	-0.136	0.000
250	A	253	MET	0	-0.061	-0.002	6.982	-0.268	-0.268	0.000	0.000	0.000	0.000
251	A	254	LEU	0	-0.002	-0.010	10.018	0.085	0.085	0.000	0.000	0.000	0.000
252	A	255	TRP	0	0.047	0.043	13.091	0.006	0.006	0.000	0.000	0.000	0.000
253	A	256	SER	0	0.040	-0.009	16.733	0.018	0.018	0.000	0.000	0.000	0.000
254	A	257	LYS	1	0.825	0.893	17.249	0.489	0.489	0.000	0.000	0.000	0.000
255	A	258	PHE	0	0.006	-0.005	18.231	0.001	0.001	0.000	0.000	0.000	0.000
256	A	259	TYR	0	0.027	-0.002	19.856	0.017	0.017	0.000	0.000	0.000	0.000
257	A	260	ASP	-1	-0.730	-0.813	14.807	-0.864	-0.864	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.886	-0.923	17.901	-0.496	-0.496	0.000	0.000	0.000	0.000
259	A	262	LYS	1	0.865	0.933	20.531	0.284	0.284	0.000	0.000	0.000	0.000
260	A	263	ASN	0	-0.039	-0.024	18.921	0.051	0.051	0.000	0.000	0.000	0.000
261	A	264	GLY	0	0.016	0.026	18.178	0.001	0.001	0.000	0.000	0.000	0.000
262	A	265	TYR	0	-0.016	-0.029	12.667	-0.067	-0.067	0.000	0.000	0.000	0.000
263	A	266	SER	0	-0.027	-0.075	11.568	-0.071	-0.071	0.000	0.000	0.000	0.000
264	A	267	SER	0	-0.055	-0.033	11.713	-0.164	-0.164	0.000	0.000	0.000	0.000
265	A	268	SER	0	-0.012	-0.006	13.611	0.013	0.013	0.000	0.000	0.000	0.000
266	A	269	ILE	0	-0.021	-0.012	8.986	0.036	0.036	0.000	0.000	0.000	0.000
267	A	270	LEU	0	-0.019	-0.001	7.848	-0.237	-0.237	0.000	0.000	0.000	0.000
268	A	271	ASP	-1	-0.880	-0.937	6.697	-1.980	-1.980	0.000	0.000	0.000	0.000
269	A	272	SER	0	-0.061	-0.017	6.908	0.279	0.279	0.000	0.000	0.000	0.000
270	A	273	VAL	0	0.000	0.053	2.052	-2.336	-3.205	6.906	-3.103	-2.933	-0.026

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