FMO DATABASE

FMODB ID: 2NMLR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3692770.348428
FMO2-HF: Nuclear repulsion	3589173.234466
FMO2-HF: Total energy	-103597.113962
FMO2-MP2: Total energy	-103900.288601

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.
-7.546	-4.09	10.29	-7.182	-6.565	-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 : -0.002 / q_NPA : -0.003

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	0.023	0.004	3.823	-0.234	1.633	-0.014	-1.107	-0.746	0.005
4	A	4	ALA	0	-0.012	0.007	7.071	0.250	0.250	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.035	-0.009	9.614	0.069	0.069	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.003	-0.016	13.153	0.051	0.051	0.000	0.000	0.000	0.000
7	A	7	TRP	0	-0.025	-0.032	16.587	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.022	-0.001	19.409	0.025	0.025	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.028	-0.019	22.796	0.035	0.035	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.025	0.013	24.507	0.025	0.025	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.030	0.011	25.569	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.062	-0.035	27.714	0.005	0.005	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.767	-0.855	21.637	-0.353	-0.353	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.031	0.031	22.427	-0.039	-0.039	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.005	-0.026	23.754	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.047	0.035	18.522	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.076	0.016	19.880	-0.043	-0.043	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.019	0.043	20.447	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.019	0.001	16.453	-0.043	-0.043	0.000	0.000	0.000	0.000
20	A	20	CYS	0	-0.059	-0.028	15.620	-0.123	-0.123	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.002	-0.008	15.799	-0.051	-0.051	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.075	-0.031	15.077	-0.047	-0.047	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.907	0.951	13.045	0.683	0.683	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.908	0.971	10.946	0.694	0.694	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.080	-0.070	9.418	-0.327	-0.327	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.015	0.003	6.590	-0.337	-0.337	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.019	-0.011	5.829	0.285	0.285	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.011	0.000	10.936	-0.074	-0.074	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.008	0.004	13.538	0.072	0.072	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.007	-0.016	16.565	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.036	0.024	20.239	0.029	0.029	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.062	0.025	20.817	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.062	-0.019	24.420	0.009	0.009	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.010	-0.010	26.776	0.007	0.007	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.873	0.944	28.450	0.087	0.087	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.032	-0.009	27.062	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.107	0.064	32.445	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.050	-0.049	34.192	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.002	0.013	37.716	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.072	-0.030	34.881	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.007	0.002	36.599	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.004	-0.006	31.480	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.023	0.006	32.080	0.006	0.006	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.005	0.001	25.574	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.001	-0.007	27.963	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.032	0.008	24.553	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.051	0.018	27.504	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.009	-0.002	29.493	0.009	0.009	0.000	0.000	0.000	0.000
49	A	49	HIS	1	0.752	0.881	24.196	0.276	0.276	0.000	0.000	0.000	0.000
50	A	50	CYS	0	-0.064	-0.032	29.183	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.040	0.023	31.704	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.028	0.006	31.938	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.006	0.006	33.792	0.006	0.006	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.003	-0.006	37.449	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.050	0.036	34.924	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.041	0.023	34.600	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	58	THR	0	0.014	0.002	29.284	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	59	ILE	0	0.031	0.019	29.175	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.005	-0.012	24.166	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	61	SER	0	0.016	-0.018	24.600	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	62	ASN	0	-0.028	-0.016	24.966	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.014	0.013	22.670	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.010	-0.006	20.333	-0.035	-0.035	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.888	0.941	19.963	0.144	0.144	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.010	-0.008	20.741	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	68	GLN	0	0.001	-0.018	16.019	-0.032	-0.032	0.000	0.000	0.000	0.000
67	A	69	ILE	0	-0.042	-0.005	16.938	0.008	0.008	0.000	0.000	0.000	0.000
68	A	70	GLN	0	-0.052	-0.026	15.082	-0.034	-0.034	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.002	0.012	12.943	-0.097	-0.097	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.052	-0.012	11.635	-0.048	-0.048	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.898	0.967	10.846	0.319	0.319	0.000	0.000	0.000	0.000
72	A	74	VAL	0	0.002	-0.008	13.509	-0.079	-0.079	0.000	0.000	0.000	0.000
73	A	75	MET	0	-0.019	0.000	12.879	0.074	0.074	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.012	0.002	17.697	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	77	SER	0	-0.048	-0.042	18.834	0.024	0.024	0.000	0.000	0.000	0.000
76	A	78	LEU	0	-0.046	-0.034	20.722	0.005	0.005	0.000	0.000	0.000	0.000
77	A	79	GLY	0	0.029	0.005	22.938	0.002	0.002	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.055	0.025	23.177	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.055	0.032	24.184	0.017	0.017	0.000	0.000	0.000	0.000
80	A	82	ILE	0	-0.040	-0.022	26.212	0.013	0.013	0.000	0.000	0.000	0.000
81	A	83	GLY	0	0.048	0.019	29.045	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	84	SER	0	-0.084	-0.027	31.120	0.003	0.003	0.000	0.000	0.000	0.000
83	A	85	TYR	0	-0.021	0.010	26.426	0.011	0.011	0.000	0.000	0.000	0.000
84	A	86	THR	0	-0.011	-0.015	31.276	0.006	0.006	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.009	0.004	28.926	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.001	-0.017	32.974	0.004	0.004	0.000	0.000	0.000	0.000
87	A	89	SER	0	-0.007	-0.017	35.616	0.004	0.004	0.000	0.000	0.000	0.000
88	A	90	GLN	0	0.018	-0.007	33.988	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.022	0.007	34.814	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.801	-0.880	34.818	-0.034	-0.034	0.000	0.000	0.000	0.000
91	A	93	ALA	0	0.029	0.020	30.677	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.891	0.932	31.316	0.004	0.004	0.000	0.000	0.000	0.000
93	A	95	ASN	0	0.004	0.000	33.152	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.010	-0.007	28.934	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	97	ALA	0	0.030	0.011	28.556	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.792	-0.860	29.402	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	99	TYR	0	0.007	0.005	29.996	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.032	0.012	25.536	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	101	TRP	0	0.093	0.035	25.327	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	102	ASN	0	-0.033	-0.035	28.499	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	103	ASN	0	-0.062	-0.018	30.251	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	104	PHE	0	0.019	0.011	24.787	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	105	LEU	0	0.006	0.020	22.407	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	106	GLY	0	0.024	0.014	25.546	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	107	GLY	0	0.005	0.013	27.473	0.008	0.008	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.836	0.905	30.848	0.053	0.053	0.000	0.000	0.000	0.000
107	A	109	SER	0	0.040	0.001	33.273	0.005	0.005	0.000	0.000	0.000	0.000
108	A	110	SER	0	0.021	0.012	35.020	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	111	SER	0	-0.031	-0.016	35.752	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.815	0.913	27.019	0.104	0.104	0.000	0.000	0.000	0.000
111	A	113	PRO	0	0.017	0.007	29.680	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	114	LEU	0	0.001	-0.001	24.562	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	115	GLY	0	0.016	0.037	27.772	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.847	-0.927	29.101	-0.118	-0.118	0.000	0.000	0.000	0.000
115	A	117	ALA	0	-0.059	-0.009	23.830	0.006	0.006	0.000	0.000	0.000	0.000
116	A	118	VAL	0	-0.027	0.004	22.864	0.009	0.009	0.000	0.000	0.000	0.000
117	A	119	LEU	0	0.001	0.003	20.505	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.818	-0.924	16.267	-0.210	-0.210	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.024	0.002	17.899	0.040	0.040	0.000	0.000	0.000	0.000
120	A	122	ILE	0	-0.061	-0.021	18.812	-0.025	-0.025	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.731	-0.795	15.978	-0.214	-0.214	0.000	0.000	0.000	0.000
122	A	124	PHE	0	-0.024	-0.027	18.370	0.005	0.005	0.000	0.000	0.000	0.000
123	A	125	ASP	-1	-0.829	-0.924	19.404	-0.172	-0.172	0.000	0.000	0.000	0.000
124	A	126	ILE	0	-0.045	-0.020	20.815	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	127	GLU	-1	-0.806	-0.900	22.196	-0.126	-0.126	0.000	0.000	0.000	0.000
126	A	128	HIS	0	-0.043	-0.021	25.252	0.008	0.008	0.000	0.000	0.000	0.000
127	A	129	GLY	0	0.021	0.016	29.000	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	130	SER	0	-0.010	-0.003	31.611	0.005	0.005	0.000	0.000	0.000	0.000
129	A	131	THR	0	0.046	0.022	29.177	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	132	LEU	0	-0.035	-0.016	29.619	0.008	0.008	0.000	0.000	0.000	0.000
131	A	133	TYR	0	0.041	0.019	30.847	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	134	TRP	0	0.029	0.001	25.243	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.787	-0.896	25.648	0.043	0.043	0.000	0.000	0.000	0.000
134	A	136	ASP	-1	-0.837	-0.891	26.713	0.035	0.035	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.029	0.000	25.910	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	ALA	0	0.020	0.013	22.869	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	139	ARG	1	0.834	0.885	24.540	-0.053	-0.053	0.000	0.000	0.000	0.000
138	A	140	TYR	0	-0.012	-0.016	26.813	0.001	0.001	0.000	0.000	0.000	0.000
139	A	141	LEU	0	0.000	-0.004	23.549	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	142	SER	0	-0.015	0.001	22.163	0.001	0.001	0.000	0.000	0.000	0.000
141	A	143	ALA	0	-0.012	-0.011	24.088	0.006	0.006	0.000	0.000	0.000	0.000
142	A	144	TYR	0	-0.020	-0.034	26.368	0.001	0.001	0.000	0.000	0.000	0.000
143	A	145	SER	0	-0.006	0.004	22.439	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	146	LYS	1	0.912	0.954	24.436	-0.063	-0.063	0.000	0.000	0.000	0.000
145	A	147	GLN	0	-0.039	-0.016	27.355	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	148	GLY	0	0.008	0.018	26.337	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	149	LYS	1	0.858	0.946	19.289	0.119	0.119	0.000	0.000	0.000	0.000
148	A	150	LYS	1	0.828	0.893	15.651	-0.096	-0.096	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.019	0.010	19.838	-0.028	-0.028	0.000	0.000	0.000	0.000
150	A	152	TYR	0	-0.046	-0.042	12.785	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.014	0.008	16.660	-0.032	-0.032	0.000	0.000	0.000	0.000
152	A	154	THR	0	-0.020	-0.044	13.277	0.029	0.029	0.000	0.000	0.000	0.000
153	A	155	ALA	0	0.003	0.002	14.765	0.002	0.002	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.010	0.019	14.805	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	157	PRO	0	0.008	0.023	15.716	0.000	0.000	0.000	0.000	0.000	0.000
156	A	158	GLN	0	0.019	0.004	17.533	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	159	CYS	0	-0.079	-0.035	17.588	0.037	0.037	0.000	0.000	0.000	0.000
158	A	160	PRO	0	0.014	0.012	18.975	0.031	0.031	0.000	0.000	0.000	0.000
159	A	161	PHE	0	-0.029	0.024	19.740	0.002	0.002	0.000	0.000	0.000	0.000
160	A	162	PRO	0	-0.028	-0.031	22.204	0.002	0.002	0.000	0.000	0.000	0.000
161	A	163	ASP	-1	-0.734	-0.878	21.138	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	164	ARG	1	0.937	0.962	23.219	0.007	0.007	0.000	0.000	0.000	0.000
163	A	165	TYR	0	-0.033	-0.015	24.705	0.003	0.003	0.000	0.000	0.000	0.000
164	A	166	LEU	0	0.011	-0.003	19.934	0.005	0.005	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.010	0.016	22.335	0.016	0.016	0.000	0.000	0.000	0.000
166	A	168	THR	0	0.008	-0.011	23.485	0.019	0.019	0.000	0.000	0.000	0.000
167	A	169	ALA	0	0.038	0.010	22.831	0.010	0.010	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.020	0.012	17.231	0.015	0.015	0.000	0.000	0.000	0.000
169	A	171	ASN	0	-0.008	-0.004	20.349	0.041	0.041	0.000	0.000	0.000	0.000
170	A	172	THR	0	-0.107	-0.065	22.510	0.010	0.010	0.000	0.000	0.000	0.000
171	A	173	GLY	0	-0.002	0.008	19.588	0.005	0.005	0.000	0.000	0.000	0.000
172	A	174	LEU	0	-0.058	-0.026	19.386	0.017	0.017	0.000	0.000	0.000	0.000
173	A	175	PHE	0	-0.022	0.002	15.921	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.804	-0.882	12.704	0.182	0.182	0.000	0.000	0.000	0.000
175	A	177	TYR	0	-0.025	-0.033	8.962	0.027	0.027	0.000	0.000	0.000	0.000
176	A	178	VAL	0	0.042	0.024	10.983	-0.071	-0.071	0.000	0.000	0.000	0.000
177	A	179	TRP	0	-0.028	-0.036	8.886	0.017	0.017	0.000	0.000	0.000	0.000
178	A	180	VAL	0	-0.006	0.015	11.709	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	181	GLN	0	-0.002	0.001	13.694	-0.079	-0.079	0.000	0.000	0.000	0.000
180	A	182	PHE	0	-0.036	-0.038	12.400	0.058	0.058	0.000	0.000	0.000	0.000
181	A	183	TYR	0	-0.016	-0.030	15.615	-0.035	-0.035	0.000	0.000	0.000	0.000
182	A	184	ASN	0	0.017	0.013	19.710	0.011	0.011	0.000	0.000	0.000	0.000
183	A	185	ASN	0	0.013	-0.013	21.674	0.029	0.029	0.000	0.000	0.000	0.000
184	A	186	PRO	0	0.011	0.001	22.810	0.007	0.007	0.000	0.000	0.000	0.000
185	A	187	PRO	0	0.008	-0.002	24.303	0.003	0.003	0.000	0.000	0.000	0.000
186	A	189	GLN	0	0.072	0.046	18.931	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	190	TYR	0	0.003	-0.003	18.182	0.027	0.027	0.000	0.000	0.000	0.000
188	A	191	SER	0	0.013	0.004	20.094	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	192	SER	0	0.046	0.004	23.300	0.002	0.002	0.000	0.000	0.000	0.000
190	A	193	GLY	0	0.011	0.024	23.630	0.012	0.012	0.000	0.000	0.000	0.000
191	A	194	ASN	0	-0.057	-0.035	23.440	0.031	0.031	0.000	0.000	0.000	0.000
192	A	195	ILE	0	0.044	0.007	17.461	-0.018	-0.018	0.000	0.000	0.000	0.000
193	A	196	ASN	0	0.010	0.001	19.123	0.030	0.030	0.000	0.000	0.000	0.000
194	A	197	ASN	0	-0.004	0.010	20.898	0.032	0.032	0.000	0.000	0.000	0.000
195	A	198	ILE	0	0.045	0.033	14.845	0.014	0.014	0.000	0.000	0.000	0.000
196	A	199	ILE	0	0.011	0.012	14.612	0.029	0.029	0.000	0.000	0.000	0.000
197	A	200	ASN	0	0.017	0.017	16.892	0.062	0.062	0.000	0.000	0.000	0.000
198	A	201	SER	0	-0.003	0.001	17.921	0.020	0.020	0.000	0.000	0.000	0.000
199	A	202	TRP	0	0.038	0.015	7.888	-0.023	-0.023	0.000	0.000	0.000	0.000
200	A	203	ASN	0	0.015	-0.002	14.764	0.109	0.109	0.000	0.000	0.000	0.000
201	A	204	ARG	1	0.911	0.980	16.639	-0.123	-0.123	0.000	0.000	0.000	0.000
202	A	205	TRP	0	0.038	0.005	14.738	0.021	0.021	0.000	0.000	0.000	0.000
203	A	206	THR	0	-0.046	-0.029	11.312	0.040	0.040	0.000	0.000	0.000	0.000
204	A	207	THR	0	-0.065	-0.053	14.202	0.037	0.037	0.000	0.000	0.000	0.000
205	A	208	SER	0	-0.036	-0.010	17.558	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	209	ILE	0	0.006	0.020	14.849	-0.032	-0.032	0.000	0.000	0.000	0.000
207	A	210	ASN	0	-0.044	-0.022	16.349	0.105	0.105	0.000	0.000	0.000	0.000
208	A	211	ALA	0	0.048	0.023	13.648	-0.063	-0.063	0.000	0.000	0.000	0.000
209	A	212	GLY	0	-0.015	0.003	11.642	0.076	0.076	0.000	0.000	0.000	0.000
210	A	213	LYS	1	0.770	0.875	5.898	-3.112	-3.112	0.000	0.000	0.000	0.000
211	A	214	ILE	0	0.000	0.005	8.319	-0.265	-0.265	0.000	0.000	0.000	0.000
212	A	215	PHE	0	-0.028	-0.024	4.970	0.446	0.446	0.000	0.000	0.000	0.000
213	A	216	LEU	0	0.009	-0.001	7.787	0.069	0.069	0.000	0.000	0.000	0.000
214	A	217	GLY	0	0.029	0.025	9.873	-0.220	-0.220	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.031	-0.024	12.171	0.093	0.093	0.000	0.000	0.000	0.000
216	A	219	PRO	0	0.017	0.018	14.416	-0.055	-0.055	0.000	0.000	0.000	0.000
217	A	220	ALA	0	0.007	-0.008	15.939	-0.017	-0.017	0.000	0.000	0.000	0.000
218	A	221	ALA	0	0.022	0.005	16.925	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	222	PRO	0	-0.014	-0.001	20.548	0.012	0.012	0.000	0.000	0.000	0.000
220	A	223	GLU	-1	-0.834	-0.926	23.188	-0.242	-0.242	0.000	0.000	0.000	0.000
221	A	224	ALA	0	-0.075	-0.022	20.357	0.010	0.010	0.000	0.000	0.000	0.000
222	A	225	ALA	0	-0.016	-0.016	20.947	0.002	0.002	0.000	0.000	0.000	0.000
223	A	226	GLY	0	0.012	0.027	23.013	0.007	0.007	0.000	0.000	0.000	0.000
224	A	227	SER	0	-0.040	-0.029	23.951	0.015	0.015	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.048	0.014	20.556	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	229	TYR	0	0.031	0.033	18.432	-0.023	-0.023	0.000	0.000	0.000	0.000
227	A	230	VAL	0	0.007	0.003	15.745	0.044	0.044	0.000	0.000	0.000	0.000
228	A	231	PRO	0	0.008	0.024	16.965	-0.058	-0.058	0.000	0.000	0.000	0.000
229	A	232	PRO	0	0.076	0.028	14.457	0.013	0.013	0.000	0.000	0.000	0.000
230	A	233	ASP	-1	-0.827	-0.916	14.207	-0.270	-0.270	0.000	0.000	0.000	0.000
231	A	234	VAL	0	0.009	0.030	15.983	0.041	0.041	0.000	0.000	0.000	0.000
232	A	235	LEU	0	-0.002	0.001	10.549	0.057	0.057	0.000	0.000	0.000	0.000
233	A	236	ILE	0	0.008	-0.002	10.761	0.056	0.056	0.000	0.000	0.000	0.000
234	A	237	SER	0	-0.052	-0.046	12.087	0.096	0.096	0.000	0.000	0.000	0.000
235	A	238	ARG	1	0.902	0.946	14.870	0.081	0.081	0.000	0.000	0.000	0.000
236	A	239	ILE	0	-0.011	0.001	11.755	0.061	0.061	0.000	0.000	0.000	0.000
237	A	240	LEU	0	0.018	0.000	6.878	0.122	0.122	0.000	0.000	0.000	0.000
238	A	241	PRO	0	-0.008	0.001	9.049	0.275	0.275	0.000	0.000	0.000	0.000
239	A	242	GLU	-1	-0.808	-0.881	10.939	0.536	0.536	0.000	0.000	0.000	0.000
240	A	243	ILE	0	0.009	-0.009	8.344	0.113	0.113	0.000	0.000	0.000	0.000
241	A	244	LYS	1	0.848	0.916	4.262	-0.300	-0.223	-0.001	-0.006	-0.070	0.000
242	A	245	LYS	1	0.785	0.894	7.584	-0.022	-0.022	0.000	0.000	0.000	0.000
243	A	246	SER	0	-0.021	0.005	9.646	-0.015	-0.015	0.000	0.000	0.000	0.000
244	A	247	PRO	0	0.067	0.030	8.760	0.454	0.454	0.000	0.000	0.000	0.000
245	A	248	LYS	1	0.872	0.917	8.998	-0.240	-0.240	0.000	0.000	0.000	0.000
246	A	249	TYR	0	0.020	0.003	2.581	-1.475	-0.292	0.345	-0.664	-0.865	-0.001
247	A	250	GLY	0	0.004	0.004	4.001	1.516	1.757	0.002	-0.077	-0.166	0.000
248	A	251	GLY	0	0.015	0.011	2.447	-2.454	-1.539	2.916	-2.151	-1.679	-0.018
249	A	252	VAL	0	-0.027	-0.007	3.448	0.979	1.060	0.034	0.021	-0.136	0.000
250	A	253	MET	0	-0.056	-0.004	6.985	-0.285	-0.285	0.000	0.000	0.000	0.000
251	A	254	LEU	0	-0.006	-0.006	10.019	0.089	0.089	0.000	0.000	0.000	0.000
252	A	255	TRP	0	0.056	0.045	13.093	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	256	SER	0	0.030	-0.014	16.735	0.019	0.019	0.000	0.000	0.000	0.000
254	A	257	LYS	1	0.810	0.871	17.173	0.489	0.489	0.000	0.000	0.000	0.000
255	A	258	PHE	0	0.025	0.004	18.233	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	259	TYR	0	0.018	-0.005	19.826	0.012	0.012	0.000	0.000	0.000	0.000
257	A	260	ASP	-1	-0.734	-0.817	15.358	-0.837	-0.837	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.876	-0.910	17.904	-0.496	-0.496	0.000	0.000	0.000	0.000
259	A	262	LYS	1	0.820	0.916	20.534	0.282	0.282	0.000	0.000	0.000	0.000
260	A	263	ASN	0	-0.056	-0.040	18.890	0.050	0.050	0.000	0.000	0.000	0.000
261	A	264	GLY	0	0.023	0.031	18.124	0.002	0.002	0.000	0.000	0.000	0.000
262	A	265	TYR	0	-0.025	-0.033	12.690	-0.068	-0.068	0.000	0.000	0.000	0.000
263	A	266	SER	0	-0.006	-0.059	11.678	-0.058	-0.058	0.000	0.000	0.000	0.000
264	A	267	SER	0	-0.042	-0.028	11.655	-0.170	-0.170	0.000	0.000	0.000	0.000
265	A	268	SER	0	-0.008	0.003	13.550	0.014	0.014	0.000	0.000	0.000	0.000
266	A	269	ILE	0	-0.020	-0.012	9.049	0.043	0.043	0.000	0.000	0.000	0.000
267	A	270	LEU	0	-0.007	0.006	7.725	-0.245	-0.245	0.000	0.000	0.000	0.000
268	A	271	ASP	-1	-0.897	-0.948	6.631	-1.939	-1.939	0.000	0.000	0.000	0.000
269	A	272	SER	0	-0.044	-0.012	6.859	0.273	0.273	0.000	0.000	0.000	0.000
270	A	273	VAL	0	0.000	0.047	2.052	-1.793	-2.701	7.008	-3.198	-2.903	-0.027

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