FMO DATABASE

FMODB ID: 94Q22

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2155075.20771
FMO2-HF: Nuclear repulsion	2074816.542308
FMO2-HF: Total energy	-80258.665402
FMO2-MP2: Total energy	-80494.201896

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.
-10.364	-3.942	11.905	-6.325	-12.005	-0.049

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 : -0.054 / 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	0.009	0.012	3.474	-1.020	0.916	-0.007	-0.809	-1.120	0.002
4	H	4	LEU	0	0.030	0.020	5.627	0.150	0.150	0.000	0.000	0.000	0.000
5	H	5	GLU	-1	-0.746	-0.868	9.472	-0.368	-0.368	0.000	0.000	0.000	0.000
6	H	6	SER	0	-0.051	-0.023	12.391	0.051	0.051	0.000	0.000	0.000	0.000
7	H	7	GLY	0	0.057	0.016	15.499	-0.010	-0.010	0.000	0.000	0.000	0.000
8	H	8	PRO	0	-0.034	-0.020	19.032	0.003	0.003	0.000	0.000	0.000	0.000
9	H	9	GLY	0	0.097	0.053	22.081	-0.009	-0.009	0.000	0.000	0.000	0.000
10	H	10	LEU	0	-0.058	-0.026	22.894	0.001	0.001	0.000	0.000	0.000	0.000
11	H	11	VAL	0	0.019	0.013	24.316	0.002	0.002	0.000	0.000	0.000	0.000
12	H	12	LYS	1	0.952	0.991	27.475	0.036	0.036	0.000	0.000	0.000	0.000
13	H	13	PRO	0	0.049	0.008	30.285	-0.004	-0.004	0.000	0.000	0.000	0.000
14	H	14	ALA	0	-0.011	-0.006	32.036	0.003	0.003	0.000	0.000	0.000	0.000
15	H	15	GLN	0	-0.041	-0.008	29.280	0.002	0.002	0.000	0.000	0.000	0.000
16	H	16	THR	0	-0.031	-0.036	24.058	-0.002	-0.002	0.000	0.000	0.000	0.000
17	H	17	LEU	0	-0.010	0.027	20.292	0.004	0.004	0.000	0.000	0.000	0.000
18	H	18	SER	0	-0.031	-0.034	20.851	-0.003	-0.003	0.000	0.000	0.000	0.000
19	H	19	LEU	0	-0.031	-0.001	16.097	0.007	0.007	0.000	0.000	0.000	0.000
20	H	20	SER	0	0.000	-0.014	14.221	-0.001	-0.001	0.000	0.000	0.000	0.000
21	H	21	CYS	0	-0.073	-0.025	8.602	-0.018	-0.018	0.000	0.000	0.000	0.000
22	H	22	ALA	0	0.040	0.031	8.953	0.010	0.010	0.000	0.000	0.000	0.000
23	H	23	VAL	0	0.008	0.001	3.118	-0.512	-0.198	0.051	-0.068	-0.297	0.000
24	H	24	SER	0	-0.014	0.001	3.766	0.279	0.624	0.000	-0.131	-0.214	0.000
25	H	25	GLY	0	0.050	0.008	2.252	-3.870	-2.542	6.160	-4.239	-3.250	-0.031
26	H	26	GLY	0	0.019	0.010	2.465	-2.191	-1.560	2.091	-0.357	-2.365	-0.008
27	H	27	SER	0	-0.006	0.010	3.190	0.342	-0.098	0.008	0.581	-0.150	0.000
28	H	28	ILE	0	0.058	0.036	6.492	0.005	0.005	0.000	0.000	0.000	0.000
29	H	29	ARG	1	0.938	0.968	8.094	0.018	0.018	0.000	0.000	0.000	0.000
30	H	30	SER	0	-0.049	-0.043	7.487	0.032	0.032	0.000	0.000	0.000	0.000
31	H	31	GLY	0	-0.037	-0.002	9.825	0.001	0.001	0.000	0.000	0.000	0.000
32	H	32	GLY	0	-0.006	-0.018	8.508	-0.015	-0.015	0.000	0.000	0.000	0.000
33	H	33	TYR	0	0.010	-0.002	5.229	-0.048	-0.048	0.000	0.000	0.000	0.000
34	H	34	TYR	0	-0.045	-0.019	8.582	0.051	0.051	0.000	0.000	0.000	0.000
35	H	35	TRP	0	0.009	-0.001	3.615	-0.442	-0.120	0.007	-0.065	-0.264	0.000
36	H	36	SER	0	0.020	-0.004	9.347	0.082	0.082	0.000	0.000	0.000	0.000
37	H	37	TRP	0	0.013	0.002	11.147	-0.045	-0.045	0.000	0.000	0.000	0.000
38	H	38	ILE	0	0.015	0.008	13.255	0.030	0.030	0.000	0.000	0.000	0.000
39	H	39	ARG	1	0.773	0.852	15.865	0.122	0.122	0.000	0.000	0.000	0.000
40	H	40	GLN	0	0.016	0.006	18.480	-0.013	-0.013	0.000	0.000	0.000	0.000
41	H	41	HIS	0	-0.010	0.003	21.196	0.011	0.011	0.000	0.000	0.000	0.000
42	H	42	PRO	0	0.016	-0.008	24.733	-0.002	-0.002	0.000	0.000	0.000	0.000
43	H	43	GLY	0	0.026	0.031	26.356	-0.001	-0.001	0.000	0.000	0.000	0.000
44	H	44	LYS	1	0.865	0.933	25.422	0.093	0.093	0.000	0.000	0.000	0.000
45	H	45	GLY	0	0.071	0.039	23.313	-0.003	-0.003	0.000	0.000	0.000	0.000
46	H	46	LEU	0	0.005	0.001	16.452	0.004	0.004	0.000	0.000	0.000	0.000
47	H	47	GLU	-1	-0.848	-0.901	19.986	-0.117	-0.117	0.000	0.000	0.000	0.000
48	H	48	TRP	0	0.041	0.014	13.342	-0.012	-0.012	0.000	0.000	0.000	0.000
49	H	49	ILE	0	-0.035	-0.013	17.309	0.022	0.022	0.000	0.000	0.000	0.000
50	H	50	GLY	0	0.026	-0.009	16.907	0.023	0.023	0.000	0.000	0.000	0.000
51	H	51	TYR	0	-0.016	-0.001	12.832	-0.030	-0.030	0.000	0.000	0.000	0.000
52	H	52	ILE	0	-0.030	-0.004	12.527	0.030	0.030	0.000	0.000	0.000	0.000
53	H	53	TYR	0	0.047	0.022	11.677	-0.032	-0.032	0.000	0.000	0.000	0.000
54	H	54	HIS	0	0.013	0.004	11.313	0.020	0.020	0.000	0.000	0.000	0.000
55	H	55	SER	0	-0.023	-0.012	13.244	0.009	0.009	0.000	0.000	0.000	0.000
56	H	56	GLY	0	0.017	0.009	16.274	0.012	0.012	0.000	0.000	0.000	0.000
57	H	57	ASN	0	-0.028	-0.003	17.251	0.003	0.003	0.000	0.000	0.000	0.000
58	H	58	THR	0	0.030	0.017	16.723	-0.017	-0.017	0.000	0.000	0.000	0.000
59	H	59	TYR	0	-0.001	0.017	16.801	0.010	0.010	0.000	0.000	0.000	0.000
60	H	60	TYR	0	0.056	0.008	18.387	-0.015	-0.015	0.000	0.000	0.000	0.000
61	H	61	ASN	0	0.036	0.021	20.945	0.013	0.013	0.000	0.000	0.000	0.000
62	H	62	PRO	0	0.034	0.004	22.759	0.008	0.008	0.000	0.000	0.000	0.000
63	H	63	SER	0	-0.004	0.002	26.316	0.006	0.006	0.000	0.000	0.000	0.000
64	H	64	LEU	0	-0.007	-0.004	22.331	0.005	0.005	0.000	0.000	0.000	0.000
65	H	65	LYS	1	0.893	0.937	24.562	0.086	0.086	0.000	0.000	0.000	0.000
66	H	66	SER	0	-0.003	0.011	25.540	0.001	0.001	0.000	0.000	0.000	0.000
67	H	67	ARG	1	0.797	0.866	26.804	0.088	0.088	0.000	0.000	0.000	0.000
68	H	68	ILE	0	-0.049	0.003	19.206	0.001	0.001	0.000	0.000	0.000	0.000
69	H	69	ALA	0	0.015	0.013	21.720	0.004	0.004	0.000	0.000	0.000	0.000
70	H	70	MET	0	-0.042	-0.009	14.004	-0.005	-0.005	0.000	0.000	0.000	0.000
71	H	71	SER	0	-0.011	-0.006	16.239	0.009	0.009	0.000	0.000	0.000	0.000
72	H	72	VAL	0	0.034	0.001	11.688	-0.027	-0.027	0.000	0.000	0.000	0.000
73	H	73	ASP	-1	-0.815	-0.880	12.770	-0.021	-0.021	0.000	0.000	0.000	0.000
74	H	74	THR	0	0.020	-0.012	11.915	-0.008	-0.008	0.000	0.000	0.000	0.000
75	H	75	SER	0	-0.060	-0.044	12.520	0.016	0.016	0.000	0.000	0.000	0.000
76	H	76	GLU	-1	-0.850	-0.915	13.218	0.012	0.012	0.000	0.000	0.000	0.000
77	H	77	ASN	0	-0.068	-0.024	5.830	-0.003	-0.003	0.000	0.000	0.000	0.000
78	H	78	LYS	1	0.857	0.924	8.245	-0.013	-0.013	0.000	0.000	0.000	0.000
79	H	79	PHE	0	0.020	0.008	7.213	0.038	0.038	0.000	0.000	0.000	0.000
80	H	80	SER	0	-0.058	-0.035	11.700	0.005	0.005	0.000	0.000	0.000	0.000
81	H	81	LEU	0	0.008	0.020	14.828	-0.002	-0.002	0.000	0.000	0.000	0.000
82	H	82	ARG	1	0.923	0.946	17.644	0.083	0.083	0.000	0.000	0.000	0.000
83	H	83	LEU	0	0.026	0.023	21.474	0.001	0.001	0.000	0.000	0.000	0.000
84	H	84	ASN	0	0.000	-0.013	23.426	0.010	0.010	0.000	0.000	0.000	0.000
85	H	85	SER	0	0.028	0.011	27.044	-0.003	-0.003	0.000	0.000	0.000	0.000
86	H	86	VAL	0	-0.038	0.011	25.659	-0.001	-0.001	0.000	0.000	0.000	0.000
87	H	87	THR	0	0.005	-0.013	28.780	0.007	0.007	0.000	0.000	0.000	0.000
88	H	88	ALA	0	0.053	0.011	29.299	-0.004	-0.004	0.000	0.000	0.000	0.000
89	H	89	ALA	0	0.031	0.015	29.449	-0.003	-0.003	0.000	0.000	0.000	0.000
90	H	90	ASP	-1	-0.732	-0.814	25.246	-0.095	-0.095	0.000	0.000	0.000	0.000
91	H	91	THR	0	0.008	0.022	24.476	-0.006	-0.006	0.000	0.000	0.000	0.000
92	H	92	ALA	0	-0.018	-0.015	21.827	0.000	0.000	0.000	0.000	0.000	0.000
93	H	93	VAL	0	0.018	0.024	17.400	0.006	0.006	0.000	0.000	0.000	0.000
94	H	94	TYR	0	-0.017	-0.039	16.644	-0.007	-0.007	0.000	0.000	0.000	0.000
95	H	95	TYR	0	0.044	0.011	12.497	0.004	0.004	0.000	0.000	0.000	0.000
96	H	97	ALA	0	0.026	0.006	7.450	-0.083	-0.083	0.000	0.000	0.000	0.000
97	H	98	ARG	1	0.798	0.878	2.470	-0.627	0.698	1.646	-0.664	-2.307	-0.007
98	H	99	LEU	0	0.000	-0.002	6.606	-0.012	-0.012	0.000	0.000	0.000	0.000
99	H	100	ASP	-1	-0.777	-0.863	8.673	-0.396	-0.396	0.000	0.000	0.000	0.000
100	H	101	GLY	0	-0.006	0.001	9.770	0.046	0.046	0.000	0.000	0.000	0.000
101	H	102	TYR	0	-0.085	-0.039	13.029	0.042	0.042	0.000	0.000	0.000	0.000
102	H	103	THR	0	-0.080	-0.067	11.034	0.000	0.000	0.000	0.000	0.000	0.000
103	H	104	LEU	0	-0.018	-0.018	10.051	-0.015	-0.015	0.000	0.000	0.000	0.000
104	H	105	ASP	-1	-0.750	-0.836	5.644	-1.267	-1.267	0.000	0.000	0.000	0.000
105	H	106	ILE	0	-0.030	-0.003	2.427	-1.228	-0.567	1.949	-0.573	-2.038	-0.005
106	H	107	TRP	0	-0.022	-0.034	5.680	0.287	0.287	0.000	0.000	0.000	0.000
107	H	108	GLY	0	0.000	0.008	6.833	-0.204	-0.204	0.000	0.000	0.000	0.000
108	H	109	GLN	0	-0.075	-0.058	8.554	0.123	0.123	0.000	0.000	0.000	0.000
109	H	110	GLY	0	-0.012	0.003	12.041	0.044	0.044	0.000	0.000	0.000	0.000
110	H	111	THR	0	-0.053	-0.031	14.380	0.036	0.036	0.000	0.000	0.000	0.000
111	H	112	LEU	0	-0.010	0.005	17.312	-0.005	-0.005	0.000	0.000	0.000	0.000
112	H	113	VAL	0	-0.027	-0.010	20.103	0.008	0.008	0.000	0.000	0.000	0.000
113	H	114	THR	0	0.003	-0.003	22.787	0.000	0.000	0.000	0.000	0.000	0.000
114	H	115	VAL	0	-0.019	-0.015	26.598	0.004	0.004	0.000	0.000	0.000	0.000
115	H	116	SER	0	-0.054	-0.032	28.965	0.004	0.004	0.000	0.000	0.000	0.000
116	H	117	SER	0	-0.020	-0.046	31.529	0.002	0.002	0.000	0.000	0.000	0.000
117	H	118	SER	0	0.026	0.032	33.088	0.002	0.002	0.000	0.000	0.000	0.000
118	H	119	THR	0	0.009	-0.005	30.405	-0.004	-0.004	0.000	0.000	0.000	0.000
119	H	120	LYS	1	0.819	0.911	32.914	0.018	0.018	0.000	0.000	0.000	0.000
120	H	121	GLY	0	0.077	0.055	32.462	-0.003	-0.003	0.000	0.000	0.000	0.000
121	H	122	PRO	0	-0.055	-0.019	31.899	0.001	0.001	0.000	0.000	0.000	0.000
122	H	123	SER	0	0.006	0.007	34.803	0.003	0.003	0.000	0.000	0.000	0.000
123	H	124	VAL	0	-0.003	-0.001	34.692	-0.002	-0.002	0.000	0.000	0.000	0.000
124	H	125	PHE	0	-0.007	-0.013	37.889	0.003	0.003	0.000	0.000	0.000	0.000
125	H	126	PRO	0	0.034	0.021	39.866	-0.001	-0.001	0.000	0.000	0.000	0.000
126	H	127	LEU	0	-0.050	-0.019	39.101	-0.001	-0.001	0.000	0.000	0.000	0.000
127	H	128	ALA	0	0.058	0.021	42.142	0.001	0.001	0.000	0.000	0.000	0.000
128	H	129	PRO	0	-0.012	-0.012	43.677	-0.001	-0.001	0.000	0.000	0.000	0.000
129	H	130	SER	0	0.015	0.035	44.713	0.001	0.001	0.000	0.000	0.000	0.000
130	H	131	SER	0	0.050	0.003	45.424	0.000	0.000	0.000	0.000	0.000	0.000
131	H	132	LYS	1	0.961	0.992	47.720	0.002	0.002	0.000	0.000	0.000	0.000
132	H	133	SER	0	-0.062	-0.044	49.311	-0.001	-0.001	0.000	0.000	0.000	0.000
133	H	134	THR	0	0.009	0.010	44.815	0.000	0.000	0.000	0.000	0.000	0.000
134	H	135	SER	0	0.050	0.014	44.925	-0.001	-0.001	0.000	0.000	0.000	0.000
135	H	136	GLY	0	0.012	0.022	47.034	0.001	0.001	0.000	0.000	0.000	0.000
136	H	137	GLY	0	0.002	0.007	46.746	-0.001	-0.001	0.000	0.000	0.000	0.000
137	H	138	THR	0	-0.084	-0.039	41.897	0.001	0.001	0.000	0.000	0.000	0.000
138	H	139	ALA	0	0.026	0.012	42.878	-0.001	-0.001	0.000	0.000	0.000	0.000
139	H	140	ALA	0	-0.015	-0.005	40.622	0.000	0.000	0.000	0.000	0.000	0.000
140	H	141	LEU	0	0.003	0.023	38.144	0.000	0.000	0.000	0.000	0.000	0.000
141	H	142	GLY	0	0.031	-0.014	37.403	-0.001	-0.001	0.000	0.000	0.000	0.000
142	H	143	CYS	0	-0.059	0.009	33.230	0.004	0.004	0.000	0.000	0.000	0.000
143	H	144	LEU	0	0.035	0.043	36.113	-0.003	-0.003	0.000	0.000	0.000	0.000
144	H	145	VAL	0	-0.020	-0.019	32.038	0.003	0.003	0.000	0.000	0.000	0.000
145	H	146	LYS	1	0.870	0.902	35.034	0.014	0.014	0.000	0.000	0.000	0.000
146	H	147	ASP	-1	-0.780	-0.868	36.990	-0.017	-0.017	0.000	0.000	0.000	0.000
147	H	148	TYR	0	-0.036	-0.035	29.752	0.004	0.004	0.000	0.000	0.000	0.000
148	H	149	PHE	0	0.036	0.022	30.965	-0.004	-0.004	0.000	0.000	0.000	0.000
149	H	150	PRO	0	0.021	0.015	26.970	0.005	0.005	0.000	0.000	0.000	0.000
150	H	151	GLU	-1	-0.764	-0.867	26.149	-0.047	-0.047	0.000	0.000	0.000	0.000
151	H	152	PRO	0	-0.014	-0.001	22.001	-0.003	-0.003	0.000	0.000	0.000	0.000
152	H	153	VAL	0	-0.039	-0.027	25.332	0.007	0.007	0.000	0.000	0.000	0.000
153	H	154	THR	0	-0.064	-0.035	22.702	-0.003	-0.003	0.000	0.000	0.000	0.000
154	H	155	VAL	0	0.010	-0.015	26.001	0.005	0.005	0.000	0.000	0.000	0.000
155	H	156	SER	0	-0.015	0.005	26.551	-0.002	-0.002	0.000	0.000	0.000	0.000
156	H	157	TRP	0	0.028	0.008	28.533	0.000	0.000	0.000	0.000	0.000	0.000
157	H	158	ASN	0	0.006	-0.006	30.169	0.002	0.002	0.000	0.000	0.000	0.000
158	H	159	SER	0	-0.013	-0.015	29.041	0.003	0.003	0.000	0.000	0.000	0.000
159	H	160	GLY	0	0.007	0.010	26.059	0.007	0.007	0.000	0.000	0.000	0.000
160	H	161	ALA	0	-0.039	-0.010	26.818	0.000	0.000	0.000	0.000	0.000	0.000
161	H	162	LEU	0	-0.036	-0.010	29.169	-0.002	-0.002	0.000	0.000	0.000	0.000
162	H	163	THR	0	0.028	0.001	25.487	-0.003	-0.003	0.000	0.000	0.000	0.000
163	H	164	SER	0	0.036	0.009	28.776	-0.006	-0.006	0.000	0.000	0.000	0.000
164	H	165	GLY	0	0.031	0.014	30.926	0.002	0.002	0.000	0.000	0.000	0.000
165	H	166	VAL	0	-0.045	-0.011	30.035	-0.001	-0.001	0.000	0.000	0.000	0.000
166	H	167	HIS	0	-0.006	0.007	30.985	-0.007	-0.007	0.000	0.000	0.000	0.000
167	H	168	THR	0	0.016	0.000	28.783	0.006	0.006	0.000	0.000	0.000	0.000
168	H	169	PHE	0	-0.023	0.006	29.858	-0.005	-0.005	0.000	0.000	0.000	0.000
169	H	170	PRO	0	0.035	0.002	29.181	0.000	0.000	0.000	0.000	0.000	0.000
170	H	171	ALA	0	-0.012	0.012	29.643	0.004	0.004	0.000	0.000	0.000	0.000
171	H	172	VAL	0	-0.003	-0.006	31.481	-0.003	-0.003	0.000	0.000	0.000	0.000
172	H	173	LEU	0	-0.042	-0.018	33.750	0.003	0.003	0.000	0.000	0.000	0.000
173	H	174	GLN	0	-0.028	-0.027	35.392	0.002	0.002	0.000	0.000	0.000	0.000
174	H	175	SER	0	0.032	0.005	39.081	-0.001	-0.001	0.000	0.000	0.000	0.000
175	H	176	SER	0	-0.016	-0.005	40.641	0.000	0.000	0.000	0.000	0.000	0.000
176	H	177	GLY	0	0.018	0.013	37.970	0.001	0.001	0.000	0.000	0.000	0.000
177	H	178	LEU	0	-0.051	-0.017	35.661	-0.001	-0.001	0.000	0.000	0.000	0.000
178	H	179	TYR	0	0.022	0.010	29.942	0.000	0.000	0.000	0.000	0.000	0.000
179	H	180	SER	0	-0.018	-0.009	34.294	0.004	0.004	0.000	0.000	0.000	0.000
180	H	181	LEU	0	0.049	0.042	29.637	-0.003	-0.003	0.000	0.000	0.000	0.000
181	H	182	SER	0	-0.003	-0.023	34.122	0.005	0.005	0.000	0.000	0.000	0.000
182	H	183	SER	0	-0.009	0.006	31.378	-0.002	-0.002	0.000	0.000	0.000	0.000
183	H	184	VAL	0	0.017	-0.011	33.651	0.003	0.003	0.000	0.000	0.000	0.000
184	H	185	VAL	0	0.020	0.011	34.307	-0.001	-0.001	0.000	0.000	0.000	0.000
185	H	186	THR	0	-0.025	-0.002	36.019	0.000	0.000	0.000	0.000	0.000	0.000
186	H	187	VAL	0	0.010	0.004	37.280	0.001	0.001	0.000	0.000	0.000	0.000
187	H	188	PRO	0	0.078	0.025	39.162	-0.001	-0.001	0.000	0.000	0.000	0.000
188	H	189	SER	0	0.029	0.012	42.400	0.001	0.001	0.000	0.000	0.000	0.000
189	H	190	SER	0	-0.014	-0.005	45.260	0.000	0.000	0.000	0.000	0.000	0.000
190	H	191	SER	0	-0.012	-0.005	41.296	0.001	0.001	0.000	0.000	0.000	0.000
191	H	192	LEU	0	0.008	0.000	42.870	0.001	0.001	0.000	0.000	0.000	0.000
192	H	193	GLY	0	-0.010	0.011	44.866	0.000	0.000	0.000	0.000	0.000	0.000
193	H	194	THR	0	-0.041	-0.026	44.028	0.001	0.001	0.000	0.000	0.000	0.000
194	H	195	GLN	0	-0.051	-0.022	37.156	0.003	0.003	0.000	0.000	0.000	0.000
195	H	196	THR	0	0.021	0.020	38.630	-0.002	-0.002	0.000	0.000	0.000	0.000
196	H	197	TYR	0	0.029	-0.002	36.564	0.002	0.002	0.000	0.000	0.000	0.000
197	H	198	ILE	0	0.028	-0.005	34.693	-0.001	-0.001	0.000	0.000	0.000	0.000
198	H	200	ASN	0	0.045	0.005	29.439	0.001	0.001	0.000	0.000	0.000	0.000
199	H	201	VAL	0	0.012	0.016	29.674	-0.003	-0.003	0.000	0.000	0.000	0.000
200	H	202	ASN	0	-0.015	-0.028	25.362	0.005	0.005	0.000	0.000	0.000	0.000
201	H	203	HIS	0	0.015	-0.008	27.081	-0.001	-0.001	0.000	0.000	0.000	0.000
202	H	204	LYS	1	0.937	0.958	21.348	0.004	0.004	0.000	0.000	0.000	0.000
203	H	205	PRO	0	0.018	0.013	25.299	0.004	0.004	0.000	0.000	0.000	0.000
204	H	206	SER	0	0.033	0.004	27.119	0.000	0.000	0.000	0.000	0.000	0.000
205	H	207	ASN	0	-0.006	-0.003	27.582	0.006	0.006	0.000	0.000	0.000	0.000
206	H	208	THR	0	0.056	0.053	28.771	0.005	0.005	0.000	0.000	0.000	0.000
207	H	209	LYS	1	0.868	0.935	27.715	-0.021	-0.021	0.000	0.000	0.000	0.000
208	H	210	VAL	0	-0.020	-0.016	31.582	0.000	0.000	0.000	0.000	0.000	0.000
209	H	211	ASP	-1	-0.833	-0.888	32.710	0.022	0.022	0.000	0.000	0.000	0.000
210	H	212	LYS	1	0.839	0.907	34.869	-0.004	-0.004	0.000	0.000	0.000	0.000
211	H	213	ARG	1	0.856	0.915	37.663	-0.015	-0.015	0.000	0.000	0.000	0.000
212	H	214	VAL	0	-0.038	-0.018	38.898	-0.002	-0.002	0.000	0.000	0.000	0.000
213	H	215	GLU	-1	-0.835	-0.904	41.572	0.013	0.013	0.000	0.000	0.000	0.000
214	H	216	PRO	0	0.004	0.004	44.884	-0.002	-0.002	0.000	0.000	0.000	0.000

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