FMO DATABASE

FMODB ID: LZR69

Calculation Name: 2VXQ-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2VXQ

Chain ID: H

ChEMBL ID:

UniProt ID: P01857

Base Structure: X-ray

Registration Date: 2023-06-26

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	214
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2160749.39841
FMO2-HF: Nuclear repulsion	2080491.251476
FMO2-HF: Total energy	-80258.146934
FMO2-MP2: Total energy	-80493.805135

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(H:1:VAL)

Summations of interaction energy for fragment #1(H:1:VAL)

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.
-9.913	-2.683	10.372	-6	-11.602	-0.044

Interaction energy analysis for fragmet #1(H:1:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.051 / q_NPA : -0.033

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	H	3	LEU	0	-0.001	0.004	3.409	-1.178	1.015	0.014	-0.834	-1.372	0.001
4	H	4	LEU	0	0.033	0.016	5.288	0.128	0.137	-0.001	-0.001	-0.006	0.000
5	H	5	GLU	-1	-0.769	-0.884	9.024	-0.357	-0.357	0.000	0.000	0.000	0.000
6	H	6	SER	0	-0.043	-0.014	11.973	0.045	0.045	0.000	0.000	0.000	0.000
7	H	7	GLY	0	0.042	0.004	15.030	-0.006	-0.006	0.000	0.000	0.000	0.000
8	H	8	PRO	0	-0.041	-0.025	18.462	0.001	0.001	0.000	0.000	0.000	0.000
9	H	9	GLY	0	0.102	0.061	21.208	-0.009	-0.009	0.000	0.000	0.000	0.000
10	H	10	LEU	0	-0.065	-0.030	22.618	0.001	0.001	0.000	0.000	0.000	0.000
11	H	11	VAL	0	0.042	0.026	23.872	0.002	0.002	0.000	0.000	0.000	0.000
12	H	12	LYS	1	0.943	0.999	27.013	0.036	0.036	0.000	0.000	0.000	0.000
13	H	13	PRO	0	0.071	0.023	29.962	-0.003	-0.003	0.000	0.000	0.000	0.000
14	H	14	ALA	0	-0.033	-0.019	31.340	0.003	0.003	0.000	0.000	0.000	0.000
15	H	15	GLN	0	-0.045	-0.014	28.967	0.002	0.002	0.000	0.000	0.000	0.000
16	H	16	THR	0	-0.036	-0.036	23.731	-0.001	-0.001	0.000	0.000	0.000	0.000
17	H	17	LEU	0	-0.033	0.011	19.783	0.004	0.004	0.000	0.000	0.000	0.000
18	H	18	SER	0	-0.014	-0.028	20.121	0.000	0.000	0.000	0.000	0.000	0.000
19	H	19	LEU	0	0.001	0.017	15.450	0.004	0.004	0.000	0.000	0.000	0.000
20	H	20	SER	0	0.004	-0.002	13.685	0.003	0.003	0.000	0.000	0.000	0.000
21	H	21	CYS	0	-0.074	-0.018	8.040	-0.029	-0.029	0.000	0.000	0.000	0.000
22	H	22	ALA	0	0.014	0.016	8.434	0.025	0.025	0.000	0.000	0.000	0.000
23	H	23	VAL	0	0.018	0.007	2.559	-0.598	-0.283	0.592	-0.162	-0.745	0.000
24	H	24	SER	0	-0.008	0.007	3.656	0.157	0.535	0.002	-0.141	-0.239	0.000
25	H	25	GLY	0	0.047	0.005	2.288	-3.689	-2.120	4.520	-3.249	-2.839	-0.030
26	H	26	GLY	0	0.020	0.007	2.302	-1.939	-0.933	2.532	-1.268	-2.271	-0.006
27	H	27	SER	0	-0.017	0.013	3.094	0.605	-0.064	0.031	0.810	-0.173	0.000
28	H	28	ILE	0	0.045	0.017	6.503	0.023	0.023	0.000	0.000	0.000	0.000
29	H	29	ARG	1	0.945	0.974	7.832	-0.006	-0.006	0.000	0.000	0.000	0.000
30	H	30	SER	0	-0.055	-0.038	7.638	0.007	0.007	0.000	0.000	0.000	0.000
31	H	31	GLY	0	-0.039	-0.004	9.602	-0.005	-0.005	0.000	0.000	0.000	0.000
32	H	32	GLY	0	0.004	-0.010	8.465	0.008	0.008	0.000	0.000	0.000	0.000
33	H	33	TYR	0	-0.002	-0.009	5.351	-0.025	-0.025	0.000	0.000	0.000	0.000
34	H	34	TYR	0	-0.045	-0.019	8.670	0.043	0.043	0.000	0.000	0.000	0.000
35	H	35	TRP	0	0.011	0.002	3.463	-0.444	-0.089	0.012	-0.072	-0.296	0.000
36	H	36	SER	0	0.026	-0.004	9.301	0.060	0.060	0.000	0.000	0.000	0.000
37	H	37	TRP	0	0.014	0.004	10.925	-0.046	-0.046	0.000	0.000	0.000	0.000
38	H	38	ILE	0	0.009	0.002	13.294	0.030	0.030	0.000	0.000	0.000	0.000
39	H	39	ARG	1	0.805	0.877	15.529	0.107	0.107	0.000	0.000	0.000	0.000
40	H	40	GLN	0	-0.003	0.002	18.197	-0.008	-0.008	0.000	0.000	0.000	0.000
41	H	41	HIS	0	-0.022	-0.003	20.811	0.009	0.009	0.000	0.000	0.000	0.000
42	H	42	PRO	0	0.047	0.004	24.310	-0.001	-0.001	0.000	0.000	0.000	0.000
43	H	43	GLY	0	0.012	0.023	26.213	-0.002	-0.002	0.000	0.000	0.000	0.000
44	H	44	LYS	1	0.868	0.938	25.391	0.084	0.084	0.000	0.000	0.000	0.000
45	H	45	GLY	0	0.063	0.034	23.489	-0.004	-0.004	0.000	0.000	0.000	0.000
46	H	46	LEU	0	0.001	0.000	16.671	0.003	0.003	0.000	0.000	0.000	0.000
47	H	47	GLU	-1	-0.846	-0.908	19.927	-0.107	-0.107	0.000	0.000	0.000	0.000
48	H	48	TRP	0	0.039	0.014	13.435	-0.012	-0.012	0.000	0.000	0.000	0.000
49	H	49	ILE	0	-0.026	0.000	16.823	0.019	0.019	0.000	0.000	0.000	0.000
50	H	50	GLY	0	0.027	-0.011	16.636	0.020	0.020	0.000	0.000	0.000	0.000
51	H	51	TYR	0	-0.012	-0.007	12.792	-0.027	-0.027	0.000	0.000	0.000	0.000
52	H	52	ILE	0	-0.023	0.001	12.291	0.023	0.023	0.000	0.000	0.000	0.000
53	H	53	TYR	0	0.036	0.007	11.818	-0.018	-0.018	0.000	0.000	0.000	0.000
54	H	54	HIS	0	0.015	0.009	10.804	0.010	0.010	0.000	0.000	0.000	0.000
55	H	55	SER	0	-0.024	-0.003	12.778	0.005	0.005	0.000	0.000	0.000	0.000
56	H	56	GLY	0	0.022	0.009	15.871	0.008	0.008	0.000	0.000	0.000	0.000
57	H	57	ASN	0	-0.032	-0.009	17.242	0.002	0.002	0.000	0.000	0.000	0.000
58	H	58	THR	0	0.015	0.014	16.510	-0.011	-0.011	0.000	0.000	0.000	0.000
59	H	59	TYR	0	-0.019	0.003	16.662	0.010	0.010	0.000	0.000	0.000	0.000
60	H	60	TYR	0	0.071	0.022	18.215	-0.014	-0.014	0.000	0.000	0.000	0.000
61	H	61	ASN	0	0.041	0.016	20.760	0.012	0.012	0.000	0.000	0.000	0.000
62	H	62	PRO	0	0.019	0.000	22.504	0.007	0.007	0.000	0.000	0.000	0.000
63	H	63	SER	0	-0.005	-0.007	26.090	0.004	0.004	0.000	0.000	0.000	0.000
64	H	64	LEU	0	-0.001	-0.007	22.140	0.004	0.004	0.000	0.000	0.000	0.000
65	H	65	LYS	1	0.918	0.961	23.946	0.073	0.073	0.000	0.000	0.000	0.000
66	H	66	SER	0	-0.007	0.001	24.992	0.000	0.000	0.000	0.000	0.000	0.000
67	H	67	ARG	1	0.790	0.874	26.254	0.081	0.081	0.000	0.000	0.000	0.000
68	H	68	ILE	0	-0.044	0.011	18.738	-0.002	-0.002	0.000	0.000	0.000	0.000
69	H	69	ALA	0	0.013	0.007	21.383	0.005	0.005	0.000	0.000	0.000	0.000
70	H	70	MET	0	-0.045	0.004	13.919	-0.004	-0.004	0.000	0.000	0.000	0.000
71	H	71	SER	0	-0.008	-0.007	16.105	0.007	0.007	0.000	0.000	0.000	0.000
72	H	72	VAL	0	0.021	-0.001	11.537	-0.022	-0.022	0.000	0.000	0.000	0.000
73	H	73	ASP	-1	-0.800	-0.885	12.591	-0.026	-0.026	0.000	0.000	0.000	0.000
74	H	74	THR	0	0.024	-0.016	11.548	-0.004	-0.004	0.000	0.000	0.000	0.000
75	H	75	SER	0	-0.066	-0.035	12.029	0.012	0.012	0.000	0.000	0.000	0.000
76	H	76	GLU	-1	-0.846	-0.916	12.736	-0.013	-0.013	0.000	0.000	0.000	0.000
77	H	77	ASN	0	-0.078	-0.029	5.557	0.039	0.039	0.000	0.000	0.000	0.000
78	H	78	LYS	1	0.854	0.921	7.838	-0.007	-0.007	0.000	0.000	0.000	0.000
79	H	79	PHE	0	-0.010	-0.005	6.952	0.041	0.041	0.000	0.000	0.000	0.000
80	H	80	SER	0	0.016	-0.016	11.542	-0.020	-0.020	0.000	0.000	0.000	0.000
81	H	81	LEU	0	-0.033	0.001	14.600	0.003	0.003	0.000	0.000	0.000	0.000
82	H	82	ARG	1	0.921	0.952	17.220	0.074	0.074	0.000	0.000	0.000	0.000
83	H	83	LEU	0	0.024	0.014	20.960	0.000	0.000	0.000	0.000	0.000	0.000
84	H	84	ASN	0	0.015	-0.002	23.101	0.006	0.006	0.000	0.000	0.000	0.000
85	H	85	SER	0	0.026	0.005	26.740	-0.003	-0.003	0.000	0.000	0.000	0.000
86	H	86	VAL	0	-0.029	0.011	25.129	0.000	0.000	0.000	0.000	0.000	0.000
87	H	87	THR	0	0.030	0.010	28.338	0.006	0.006	0.000	0.000	0.000	0.000
88	H	88	ALA	0	0.055	0.013	28.583	-0.005	-0.005	0.000	0.000	0.000	0.000
89	H	89	ALA	0	0.013	0.006	28.845	-0.003	-0.003	0.000	0.000	0.000	0.000
90	H	90	ASP	-1	-0.743	-0.831	24.514	-0.090	-0.090	0.000	0.000	0.000	0.000
91	H	91	THR	0	0.007	0.023	23.841	-0.007	-0.007	0.000	0.000	0.000	0.000
92	H	92	ALA	0	-0.021	-0.015	21.283	0.001	0.001	0.000	0.000	0.000	0.000
93	H	93	VAL	0	0.013	0.025	16.865	0.005	0.005	0.000	0.000	0.000	0.000
94	H	94	TYR	0	-0.029	-0.048	16.090	-0.005	-0.005	0.000	0.000	0.000	0.000
95	H	95	TYR	0	0.055	0.018	12.109	0.002	0.002	0.000	0.000	0.000	0.000
96	H	97	ALA	0	0.031	0.002	7.443	-0.085	-0.085	0.000	0.000	0.000	0.000
97	H	98	ARG	1	0.791	0.876	2.664	-0.630	0.759	0.880	-0.497	-1.772	-0.004
98	H	99	LEU	0	0.002	0.002	6.508	-0.044	-0.044	0.000	0.000	0.000	0.000
99	H	100	ASP	-1	-0.788	-0.872	8.536	-0.343	-0.343	0.000	0.000	0.000	0.000
100	H	101	GLY	0	-0.010	-0.006	9.706	0.038	0.038	0.000	0.000	0.000	0.000
101	H	102	TYR	0	-0.079	-0.041	12.859	0.035	0.035	0.000	0.000	0.000	0.000
102	H	103	THR	0	-0.077	-0.059	10.947	-0.001	-0.001	0.000	0.000	0.000	0.000
103	H	104	LEU	0	-0.012	-0.010	9.906	-0.011	-0.011	0.000	0.000	0.000	0.000
104	H	105	ASP	-1	-0.747	-0.832	5.919	-1.121	-1.121	0.000	0.000	0.000	0.000
105	H	106	ILE	0	-0.033	-0.003	2.391	-1.212	-0.527	1.790	-0.586	-1.889	-0.005
106	H	107	TRP	0	-0.022	-0.033	5.908	0.278	0.278	0.000	0.000	0.000	0.000
107	H	108	GLY	0	0.011	0.009	7.246	-0.176	-0.176	0.000	0.000	0.000	0.000
108	H	109	GLN	0	-0.065	-0.044	8.436	0.134	0.134	0.000	0.000	0.000	0.000
109	H	110	GLY	0	0.004	0.012	11.973	0.048	0.048	0.000	0.000	0.000	0.000
110	H	111	THR	0	-0.050	-0.028	14.132	0.032	0.032	0.000	0.000	0.000	0.000
111	H	112	LEU	0	-0.009	0.000	16.728	-0.001	-0.001	0.000	0.000	0.000	0.000
112	H	113	VAL	0	-0.010	-0.004	19.674	0.007	0.007	0.000	0.000	0.000	0.000
113	H	114	THR	0	0.010	-0.001	22.307	0.001	0.001	0.000	0.000	0.000	0.000
114	H	115	VAL	0	-0.023	-0.032	26.070	0.004	0.004	0.000	0.000	0.000	0.000
115	H	116	SER	0	-0.081	-0.060	28.262	0.005	0.005	0.000	0.000	0.000	0.000
116	H	117	SER	0	-0.024	-0.047	30.787	0.002	0.002	0.000	0.000	0.000	0.000
117	H	118	SER	0	0.026	0.030	32.536	0.001	0.001	0.000	0.000	0.000	0.000
118	H	119	THR	0	-0.018	0.001	29.764	-0.001	-0.001	0.000	0.000	0.000	0.000
119	H	120	LYS	1	0.844	0.915	32.169	0.021	0.021	0.000	0.000	0.000	0.000
120	H	121	GLY	0	0.075	0.050	32.446	-0.003	-0.003	0.000	0.000	0.000	0.000
121	H	122	PRO	0	-0.046	-0.010	31.855	0.001	0.001	0.000	0.000	0.000	0.000
122	H	123	SER	0	-0.019	-0.002	34.785	0.002	0.002	0.000	0.000	0.000	0.000
123	H	124	VAL	0	0.001	-0.005	34.559	-0.002	-0.002	0.000	0.000	0.000	0.000
124	H	125	PHE	0	-0.014	-0.020	37.599	0.002	0.002	0.000	0.000	0.000	0.000
125	H	126	PRO	0	0.033	0.021	39.607	-0.001	-0.001	0.000	0.000	0.000	0.000
126	H	127	LEU	0	-0.047	-0.013	38.844	-0.001	-0.001	0.000	0.000	0.000	0.000
127	H	128	ALA	0	0.036	0.006	42.038	0.001	0.001	0.000	0.000	0.000	0.000
128	H	129	PRO	0	-0.002	-0.012	43.313	-0.001	-0.001	0.000	0.000	0.000	0.000
129	H	130	SER	0	-0.011	0.019	44.452	0.001	0.001	0.000	0.000	0.000	0.000
130	H	131	SER	0	0.058	0.012	45.349	0.000	0.000	0.000	0.000	0.000	0.000
131	H	132	LYS	1	0.967	0.960	47.675	0.003	0.003	0.000	0.000	0.000	0.000
132	H	133	SER	0	-0.090	-0.042	48.856	-0.001	-0.001	0.000	0.000	0.000	0.000
133	H	134	THR	0	0.014	0.016	44.525	0.000	0.000	0.000	0.000	0.000	0.000
134	H	135	SER	0	0.035	-0.014	44.963	-0.001	-0.001	0.000	0.000	0.000	0.000
135	H	136	GLY	0	0.031	0.045	47.011	0.001	0.001	0.000	0.000	0.000	0.000
136	H	137	GLY	0	0.038	0.057	45.998	-0.001	-0.001	0.000	0.000	0.000	0.000
137	H	138	THR	0	-0.093	-0.054	41.680	0.001	0.001	0.000	0.000	0.000	0.000
138	H	139	ALA	0	0.021	0.014	42.603	0.000	0.000	0.000	0.000	0.000	0.000
139	H	140	ALA	0	0.010	0.022	40.409	0.000	0.000	0.000	0.000	0.000	0.000
140	H	141	LEU	0	0.017	0.018	37.843	0.001	0.001	0.000	0.000	0.000	0.000
141	H	142	GLY	0	0.059	0.003	37.236	-0.002	-0.002	0.000	0.000	0.000	0.000
142	H	143	CYS	0	-0.087	-0.006	33.122	0.003	0.003	0.000	0.000	0.000	0.000
143	H	144	LEU	0	0.026	0.026	36.128	-0.003	-0.003	0.000	0.000	0.000	0.000
144	H	145	VAL	0	-0.014	-0.013	31.909	0.003	0.003	0.000	0.000	0.000	0.000
145	H	146	LYS	1	0.863	0.900	35.054	0.016	0.016	0.000	0.000	0.000	0.000
146	H	147	ASP	-1	-0.790	-0.871	36.702	-0.019	-0.019	0.000	0.000	0.000	0.000
147	H	148	TYR	0	-0.014	-0.030	29.323	0.004	0.004	0.000	0.000	0.000	0.000
148	H	149	PHE	0	0.041	0.026	31.226	-0.004	-0.004	0.000	0.000	0.000	0.000
149	H	150	PRO	0	0.005	0.014	26.619	0.004	0.004	0.000	0.000	0.000	0.000
150	H	151	GLU	-1	-0.762	-0.862	25.742	-0.051	-0.051	0.000	0.000	0.000	0.000
151	H	152	PRO	0	-0.016	-0.010	21.899	-0.003	-0.003	0.000	0.000	0.000	0.000
152	H	153	VAL	0	-0.009	-0.017	25.228	0.006	0.006	0.000	0.000	0.000	0.000
153	H	154	THR	0	-0.027	-0.011	22.425	-0.005	-0.005	0.000	0.000	0.000	0.000
154	H	155	VAL	0	-0.017	-0.023	25.761	0.005	0.005	0.000	0.000	0.000	0.000
155	H	156	SER	0	-0.019	-0.007	26.454	-0.002	-0.002	0.000	0.000	0.000	0.000
156	H	157	TRP	0	0.025	0.015	28.494	0.001	0.001	0.000	0.000	0.000	0.000
157	H	158	ASN	0	-0.008	-0.015	30.170	0.002	0.002	0.000	0.000	0.000	0.000
158	H	159	SER	0	0.005	-0.009	28.483	0.002	0.002	0.000	0.000	0.000	0.000
159	H	160	GLY	0	-0.003	0.003	25.879	0.006	0.006	0.000	0.000	0.000	0.000
160	H	161	ALA	0	-0.021	-0.001	26.652	0.001	0.001	0.000	0.000	0.000	0.000
161	H	162	LEU	0	-0.048	-0.013	28.953	-0.001	-0.001	0.000	0.000	0.000	0.000
162	H	163	THR	0	0.028	0.001	25.385	-0.004	-0.004	0.000	0.000	0.000	0.000
163	H	164	SER	0	0.015	-0.002	28.623	-0.006	-0.006	0.000	0.000	0.000	0.000
164	H	165	GLY	0	0.032	0.008	30.808	0.001	0.001	0.000	0.000	0.000	0.000
165	H	166	VAL	0	-0.041	-0.012	29.741	-0.001	-0.001	0.000	0.000	0.000	0.000
166	H	167	HIS	0	-0.004	0.007	30.569	-0.006	-0.006	0.000	0.000	0.000	0.000
167	H	168	THR	0	0.022	0.009	28.505	0.005	0.005	0.000	0.000	0.000	0.000
168	H	169	PHE	0	-0.039	-0.005	29.683	-0.004	-0.004	0.000	0.000	0.000	0.000
169	H	170	PRO	0	0.034	0.005	29.130	0.000	0.000	0.000	0.000	0.000	0.000
170	H	171	ALA	0	-0.002	0.013	29.584	0.004	0.004	0.000	0.000	0.000	0.000
171	H	172	VAL	0	-0.011	-0.003	31.472	-0.003	-0.003	0.000	0.000	0.000	0.000
172	H	173	LEU	0	-0.049	-0.019	33.463	0.002	0.002	0.000	0.000	0.000	0.000
173	H	174	GLN	0	-0.032	-0.039	35.165	0.003	0.003	0.000	0.000	0.000	0.000
174	H	175	SER	0	0.035	0.007	38.640	-0.001	-0.001	0.000	0.000	0.000	0.000
175	H	176	SER	0	-0.008	-0.005	40.200	-0.001	-0.001	0.000	0.000	0.000	0.000
176	H	177	GLY	0	0.014	0.011	37.216	0.001	0.001	0.000	0.000	0.000	0.000
177	H	178	LEU	0	-0.057	-0.015	35.181	-0.002	-0.002	0.000	0.000	0.000	0.000
178	H	179	TYR	0	0.017	0.011	29.888	0.000	0.000	0.000	0.000	0.000	0.000
179	H	180	SER	0	-0.022	-0.014	34.102	0.004	0.004	0.000	0.000	0.000	0.000
180	H	181	LEU	0	0.045	0.040	29.580	-0.003	-0.003	0.000	0.000	0.000	0.000
181	H	182	SER	0	0.028	0.010	34.092	0.004	0.004	0.000	0.000	0.000	0.000
182	H	183	SER	0	-0.025	-0.013	31.256	-0.002	-0.002	0.000	0.000	0.000	0.000
183	H	184	VAL	0	0.023	-0.008	33.639	0.003	0.003	0.000	0.000	0.000	0.000
184	H	185	VAL	0	0.019	0.015	34.043	-0.001	-0.001	0.000	0.000	0.000	0.000
185	H	186	THR	0	-0.016	0.002	35.823	0.000	0.000	0.000	0.000	0.000	0.000
186	H	187	VAL	0	-0.001	0.000	37.088	0.001	0.001	0.000	0.000	0.000	0.000
187	H	188	PRO	0	0.058	0.022	38.981	-0.001	-0.001	0.000	0.000	0.000	0.000
188	H	189	SER	0	0.029	-0.001	42.222	0.001	0.001	0.000	0.000	0.000	0.000
189	H	190	SER	0	-0.026	-0.019	44.892	0.000	0.000	0.000	0.000	0.000	0.000
190	H	191	SER	0	-0.034	-0.018	41.165	0.001	0.001	0.000	0.000	0.000	0.000
191	H	192	LEU	0	-0.004	-0.003	42.851	0.001	0.001	0.000	0.000	0.000	0.000
192	H	193	GLY	0	-0.012	0.008	44.679	0.000	0.000	0.000	0.000	0.000	0.000
193	H	194	THR	0	-0.002	-0.005	43.559	0.000	0.000	0.000	0.000	0.000	0.000
194	H	195	GLN	0	-0.053	-0.017	36.921	0.002	0.002	0.000	0.000	0.000	0.000
195	H	196	THR	0	0.025	0.019	38.147	-0.002	-0.002	0.000	0.000	0.000	0.000
196	H	197	TYR	0	0.030	0.002	36.415	0.002	0.002	0.000	0.000	0.000	0.000
197	H	198	ILE	0	0.038	0.014	34.599	-0.002	-0.002	0.000	0.000	0.000	0.000
198	H	200	ASN	0	0.032	-0.002	29.196	0.001	0.001	0.000	0.000	0.000	0.000
199	H	201	VAL	0	0.014	0.008	29.605	-0.004	-0.004	0.000	0.000	0.000	0.000
200	H	202	ASN	0	-0.053	-0.034	25.080	0.005	0.005	0.000	0.000	0.000	0.000
201	H	203	HIS	0	0.049	-0.002	27.008	-0.001	-0.001	0.000	0.000	0.000	0.000
202	H	204	LYS	1	0.932	0.954	21.127	0.013	0.013	0.000	0.000	0.000	0.000
203	H	205	PRO	0	0.007	0.015	24.898	0.003	0.003	0.000	0.000	0.000	0.000
204	H	206	SER	0	0.021	-0.012	26.709	0.001	0.001	0.000	0.000	0.000	0.000
205	H	207	ASN	0	-0.029	-0.005	27.826	0.006	0.006	0.000	0.000	0.000	0.000
206	H	208	THR	0	0.015	0.036	28.766	0.003	0.003	0.000	0.000	0.000	0.000
207	H	209	LYS	1	0.932	0.959	26.646	-0.013	-0.013	0.000	0.000	0.000	0.000
208	H	210	VAL	0	-0.008	-0.001	31.109	0.001	0.001	0.000	0.000	0.000	0.000
209	H	211	ASP	-1	-0.810	-0.874	32.463	0.014	0.014	0.000	0.000	0.000	0.000
210	H	212	LYS	1	0.871	0.928	34.820	0.001	0.001	0.000	0.000	0.000	0.000
211	H	213	ARG	1	0.859	0.921	37.557	-0.010	-0.010	0.000	0.000	0.000	0.000
212	H	214	VAL	0	-0.039	-0.024	38.643	-0.002	-0.002	0.000	0.000	0.000	0.000
213	H	215	GLU	-1	-0.852	-0.916	41.254	0.009	0.009	0.000	0.000	0.000	0.000
214	H	216	PRO	0	0.011	0.007	44.565	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:1:VAL)