FMO DATABASE

FMODB ID: 39G4L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2161106.497484
FMO2-HF: Nuclear repulsion	2080855.773424
FMO2-HF: Total energy	-80250.72406
FMO2-MP2: Total energy	-80486.435031

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.
-9.91	-3.318	11.996	-6.071	-12.518	-0.043

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 : -0.040 / q_NPA : -0.028

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	-0.007	-0.006	3.430	-1.258	0.988	0.043	-0.815	-1.474	0.001
4	H	4	LEU	0	0.039	0.026	5.290	0.140	0.145	-0.001	-0.001	-0.003	0.000
5	H	5	GLU	-1	-0.774	-0.893	9.039	-0.407	-0.407	0.000	0.000	0.000	0.000
6	H	6	SER	0	-0.053	-0.016	11.999	0.049	0.049	0.000	0.000	0.000	0.000
7	H	7	GLY	0	0.045	0.003	14.977	-0.003	-0.003	0.000	0.000	0.000	0.000
8	H	8	PRO	0	-0.044	-0.026	18.408	-0.001	-0.001	0.000	0.000	0.000	0.000
9	H	9	GLY	0	0.109	0.065	21.239	-0.009	-0.009	0.000	0.000	0.000	0.000
10	H	10	LEU	0	-0.053	-0.007	22.618	0.002	0.002	0.000	0.000	0.000	0.000
11	H	11	VAL	0	0.028	0.018	24.001	0.003	0.003	0.000	0.000	0.000	0.000
12	H	12	LYS	1	0.960	0.995	27.053	0.045	0.045	0.000	0.000	0.000	0.000
13	H	13	PRO	0	0.078	0.023	30.013	-0.003	-0.003	0.000	0.000	0.000	0.000
14	H	14	ALA	0	-0.032	-0.023	31.380	0.004	0.004	0.000	0.000	0.000	0.000
15	H	15	GLN	0	-0.031	-0.004	29.018	0.002	0.002	0.000	0.000	0.000	0.000
16	H	16	THR	0	-0.038	-0.038	23.741	-0.001	-0.001	0.000	0.000	0.000	0.000
17	H	17	LEU	0	-0.037	0.010	19.804	0.004	0.004	0.000	0.000	0.000	0.000
18	H	18	SER	0	-0.020	-0.032	20.037	0.001	0.001	0.000	0.000	0.000	0.000
19	H	19	LEU	0	-0.019	0.000	15.534	0.002	0.002	0.000	0.000	0.000	0.000
20	H	20	SER	0	0.002	0.001	13.209	0.006	0.006	0.000	0.000	0.000	0.000
21	H	21	CYS	0	-0.051	-0.011	8.091	-0.034	-0.034	0.000	0.000	0.000	0.000
22	H	22	ALA	0	0.011	0.012	8.296	0.038	0.038	0.000	0.000	0.000	0.000
23	H	23	VAL	0	0.024	0.010	2.462	-0.629	-0.313	0.604	-0.171	-0.749	0.000
24	H	24	SER	0	-0.016	0.003	3.530	0.299	0.720	0.003	-0.159	-0.264	0.000
25	H	25	GLY	0	0.056	0.007	2.274	-4.250	-2.524	4.697	-3.466	-2.957	-0.032
26	H	26	GLY	0	0.020	0.004	2.258	-1.556	-0.665	2.840	-1.360	-2.372	-0.004
27	H	27	SER	0	-0.030	0.015	3.035	0.758	-0.220	0.027	1.124	-0.173	0.000
28	H	28	ILE	0	0.040	0.004	6.403	0.043	0.043	0.000	0.000	0.000	0.000
29	H	29	ARG	1	0.924	0.962	7.946	-0.060	-0.060	0.000	0.000	0.000	0.000
30	H	30	SER	0	-0.022	-0.012	7.808	-0.001	-0.001	0.000	0.000	0.000	0.000
31	H	31	GLY	0	-0.036	-0.006	9.468	-0.016	-0.016	0.000	0.000	0.000	0.000
32	H	32	GLY	0	0.004	-0.003	8.424	0.035	0.035	0.000	0.000	0.000	0.000
33	H	33	TYR	0	-0.001	-0.004	5.496	-0.035	-0.035	0.000	0.000	0.000	0.000
34	H	34	TYR	0	-0.042	-0.018	8.768	0.034	0.034	0.000	0.000	0.000	0.000
35	H	35	TRP	0	0.016	0.004	3.342	-0.439	-0.082	0.014	-0.072	-0.300	0.000
36	H	36	SER	0	0.031	-0.005	9.260	0.061	0.061	0.000	0.000	0.000	0.000
37	H	37	TRP	0	0.003	0.003	10.932	-0.058	-0.058	0.000	0.000	0.000	0.000
38	H	38	ILE	0	0.017	0.004	12.981	0.036	0.036	0.000	0.000	0.000	0.000
39	H	39	ARG	1	0.821	0.910	15.441	0.116	0.116	0.000	0.000	0.000	0.000
40	H	40	GLN	0	-0.011	-0.009	18.099	-0.006	-0.006	0.000	0.000	0.000	0.000
41	H	41	HIS	0	-0.047	-0.025	20.673	0.009	0.009	0.000	0.000	0.000	0.000
42	H	42	PRO	0	0.036	-0.004	24.186	-0.001	-0.001	0.000	0.000	0.000	0.000
43	H	43	GLY	0	0.014	0.025	26.036	-0.003	-0.003	0.000	0.000	0.000	0.000
44	H	44	LYS	1	0.889	0.950	25.172	0.097	0.097	0.000	0.000	0.000	0.000
45	H	45	GLY	0	0.063	0.039	23.297	-0.006	-0.006	0.000	0.000	0.000	0.000
46	H	46	LEU	0	-0.002	0.000	16.695	0.002	0.002	0.000	0.000	0.000	0.000
47	H	47	GLU	-1	-0.871	-0.941	19.806	-0.115	-0.115	0.000	0.000	0.000	0.000
48	H	48	TRP	0	0.032	0.013	13.486	-0.014	-0.014	0.000	0.000	0.000	0.000
49	H	49	ILE	0	-0.026	0.004	17.004	0.021	0.021	0.000	0.000	0.000	0.000
50	H	50	GLY	0	0.016	-0.016	16.610	0.023	0.023	0.000	0.000	0.000	0.000
51	H	51	TYR	0	-0.009	-0.002	12.743	-0.031	-0.031	0.000	0.000	0.000	0.000
52	H	52	ILE	0	-0.028	0.000	12.344	0.023	0.023	0.000	0.000	0.000	0.000
53	H	53	TYR	0	0.038	0.002	11.937	-0.011	-0.011	0.000	0.000	0.000	0.000
54	H	54	HIS	0	0.034	0.013	10.923	0.003	0.003	0.000	0.000	0.000	0.000
55	H	55	SER	0	-0.032	-0.004	12.856	0.002	0.002	0.000	0.000	0.000	0.000
56	H	56	GLY	0	0.028	0.011	15.920	0.005	0.005	0.000	0.000	0.000	0.000
57	H	57	ASN	0	-0.037	-0.011	17.340	-0.002	-0.002	0.000	0.000	0.000	0.000
58	H	58	THR	0	0.005	0.012	16.538	-0.010	-0.010	0.000	0.000	0.000	0.000
59	H	59	TYR	0	-0.007	0.011	16.759	0.010	0.010	0.000	0.000	0.000	0.000
60	H	60	TYR	0	0.072	0.018	18.168	-0.016	-0.016	0.000	0.000	0.000	0.000
61	H	61	ASN	0	0.041	0.014	20.701	0.016	0.016	0.000	0.000	0.000	0.000
62	H	62	PRO	0	0.025	0.005	22.421	0.006	0.006	0.000	0.000	0.000	0.000
63	H	63	SER	0	-0.016	-0.015	25.796	0.006	0.006	0.000	0.000	0.000	0.000
64	H	64	LEU	0	0.005	-0.005	22.131	0.003	0.003	0.000	0.000	0.000	0.000
65	H	65	LYS	1	0.917	0.948	23.868	0.074	0.074	0.000	0.000	0.000	0.000
66	H	66	SER	0	-0.032	-0.010	24.916	0.001	0.001	0.000	0.000	0.000	0.000
67	H	67	ARG	1	0.831	0.911	26.228	0.090	0.090	0.000	0.000	0.000	0.000
68	H	68	ILE	0	-0.039	0.027	19.159	-0.003	-0.003	0.000	0.000	0.000	0.000
69	H	69	ALA	0	0.003	-0.002	21.312	0.007	0.007	0.000	0.000	0.000	0.000
70	H	70	MET	0	-0.039	-0.001	13.632	-0.006	-0.006	0.000	0.000	0.000	0.000
71	H	71	SER	0	-0.003	-0.001	16.042	0.009	0.009	0.000	0.000	0.000	0.000
72	H	72	VAL	0	0.022	-0.007	11.341	-0.024	-0.024	0.000	0.000	0.000	0.000
73	H	73	ASP	-1	-0.795	-0.872	12.672	-0.013	-0.013	0.000	0.000	0.000	0.000
74	H	74	THR	0	0.020	-0.014	11.756	-0.001	-0.001	0.000	0.000	0.000	0.000
75	H	75	SER	0	-0.117	-0.064	12.213	0.019	0.019	0.000	0.000	0.000	0.000
76	H	76	GLU	-1	-0.866	-0.933	12.855	-0.012	-0.012	0.000	0.000	0.000	0.000
77	H	77	ASN	0	-0.079	-0.034	5.776	0.055	0.055	0.000	0.000	0.000	0.000
78	H	78	LYS	1	0.914	0.958	7.895	-0.013	-0.013	0.000	0.000	0.000	0.000
79	H	79	PHE	0	-0.014	-0.007	7.072	0.054	0.054	0.000	0.000	0.000	0.000
80	H	80	SER	0	-0.005	-0.016	11.516	-0.034	-0.034	0.000	0.000	0.000	0.000
81	H	81	LEU	0	-0.019	0.007	14.506	0.007	0.007	0.000	0.000	0.000	0.000
82	H	82	ARG	1	0.938	0.962	17.313	0.077	0.077	0.000	0.000	0.000	0.000
83	H	83	LEU	0	0.009	0.013	21.017	0.001	0.001	0.000	0.000	0.000	0.000
84	H	84	ASN	0	0.030	0.004	23.178	0.004	0.004	0.000	0.000	0.000	0.000
85	H	85	SER	0	0.008	-0.003	26.830	-0.003	-0.003	0.000	0.000	0.000	0.000
86	H	86	VAL	0	-0.019	0.020	25.129	0.000	0.000	0.000	0.000	0.000	0.000
87	H	87	THR	0	0.047	0.018	28.371	0.007	0.007	0.000	0.000	0.000	0.000
88	H	88	ALA	0	0.048	0.008	28.567	-0.005	-0.005	0.000	0.000	0.000	0.000
89	H	89	ALA	0	0.015	0.005	28.787	-0.004	-0.004	0.000	0.000	0.000	0.000
90	H	90	ASP	-1	-0.748	-0.856	24.468	-0.101	-0.101	0.000	0.000	0.000	0.000
91	H	91	THR	0	0.009	0.039	23.804	-0.008	-0.008	0.000	0.000	0.000	0.000
92	H	92	ALA	0	-0.013	-0.005	21.170	0.002	0.002	0.000	0.000	0.000	0.000
93	H	93	VAL	0	0.020	0.028	16.733	0.005	0.005	0.000	0.000	0.000	0.000
94	H	94	TYR	0	-0.046	-0.065	16.097	-0.002	-0.002	0.000	0.000	0.000	0.000
95	H	95	TYR	0	0.060	0.025	11.897	0.000	0.000	0.000	0.000	0.000	0.000
96	H	97	ALA	0	0.035	0.005	7.332	-0.102	-0.102	0.000	0.000	0.000	0.000
97	H	98	ARG	1	0.818	0.905	2.530	-0.904	0.257	1.375	-0.548	-1.988	-0.003
98	H	99	LEU	0	0.000	0.006	6.424	-0.047	-0.047	0.000	0.000	0.000	0.000
99	H	100	ASP	-1	-0.775	-0.873	8.585	-0.288	-0.288	0.000	0.000	0.000	0.000
100	H	101	GLY	0	-0.024	-0.011	9.767	0.039	0.039	0.000	0.000	0.000	0.000
101	H	102	TYR	0	-0.077	-0.037	12.893	0.027	0.027	0.000	0.000	0.000	0.000
102	H	103	THR	0	-0.073	-0.049	11.015	-0.017	-0.017	0.000	0.000	0.000	0.000
103	H	104	LEU	0	-0.018	-0.022	9.807	0.000	0.000	0.000	0.000	0.000	0.000
104	H	105	ASP	-1	-0.765	-0.860	6.353	-0.944	-0.944	0.000	0.000	0.000	0.000
105	H	106	ILE	0	-0.039	-0.007	2.345	-1.119	-0.672	2.394	-0.603	-2.238	-0.005
106	H	107	TRP	0	-0.028	-0.031	5.631	0.304	0.304	0.000	0.000	0.000	0.000
107	H	108	GLY	0	0.022	0.015	7.025	-0.213	-0.213	0.000	0.000	0.000	0.000
108	H	109	GLN	0	-0.048	-0.038	8.481	0.053	0.053	0.000	0.000	0.000	0.000
109	H	110	GLY	0	0.011	0.014	11.810	0.059	0.059	0.000	0.000	0.000	0.000
110	H	111	THR	0	-0.048	-0.027	14.010	0.033	0.033	0.000	0.000	0.000	0.000
111	H	112	LEU	0	-0.009	-0.002	16.659	0.002	0.002	0.000	0.000	0.000	0.000
112	H	113	VAL	0	-0.004	0.001	19.671	0.008	0.008	0.000	0.000	0.000	0.000
113	H	114	THR	0	0.006	-0.004	22.275	0.002	0.002	0.000	0.000	0.000	0.000
114	H	115	VAL	0	-0.073	-0.039	26.031	0.005	0.005	0.000	0.000	0.000	0.000
115	H	116	SER	0	-0.032	-0.047	28.251	0.011	0.011	0.000	0.000	0.000	0.000
116	H	117	SER	0	-0.063	-0.063	30.784	0.002	0.002	0.000	0.000	0.000	0.000
117	H	118	SER	0	0.029	0.024	32.587	0.002	0.002	0.000	0.000	0.000	0.000
118	H	119	THR	0	-0.025	-0.004	29.520	-0.001	-0.001	0.000	0.000	0.000	0.000
119	H	120	LYS	1	0.854	0.927	32.169	0.033	0.033	0.000	0.000	0.000	0.000
120	H	121	GLY	0	0.057	0.036	32.410	-0.004	-0.004	0.000	0.000	0.000	0.000
121	H	122	PRO	0	-0.046	-0.013	31.798	0.001	0.001	0.000	0.000	0.000	0.000
122	H	123	SER	0	-0.009	0.000	34.714	0.003	0.003	0.000	0.000	0.000	0.000
123	H	124	VAL	0	-0.001	-0.007	34.471	-0.002	-0.002	0.000	0.000	0.000	0.000
124	H	125	PHE	0	-0.010	-0.018	37.494	0.003	0.003	0.000	0.000	0.000	0.000
125	H	126	PRO	0	0.028	0.017	39.469	-0.002	-0.002	0.000	0.000	0.000	0.000
126	H	127	LEU	0	-0.045	-0.010	38.582	0.000	0.000	0.000	0.000	0.000	0.000
127	H	128	ALA	0	0.037	0.005	41.862	0.000	0.000	0.000	0.000	0.000	0.000
128	H	129	PRO	0	0.000	-0.013	43.256	-0.001	-0.001	0.000	0.000	0.000	0.000
129	H	130	SER	0	0.004	0.019	44.353	0.001	0.001	0.000	0.000	0.000	0.000
130	H	131	SER	0	0.071	0.037	45.252	0.000	0.000	0.000	0.000	0.000	0.000
131	H	132	LYS	1	0.937	0.934	47.580	0.010	0.010	0.000	0.000	0.000	0.000
132	H	133	SER	0	-0.091	-0.040	48.679	0.000	0.000	0.000	0.000	0.000	0.000
133	H	134	THR	0	0.005	0.011	44.234	0.000	0.000	0.000	0.000	0.000	0.000
134	H	135	SER	0	0.039	-0.025	44.828	-0.001	-0.001	0.000	0.000	0.000	0.000
135	H	136	GLY	0	0.014	0.033	46.921	0.001	0.001	0.000	0.000	0.000	0.000
136	H	137	GLY	0	0.056	0.083	45.905	-0.001	-0.001	0.000	0.000	0.000	0.000
137	H	138	THR	0	-0.061	-0.044	41.683	0.001	0.001	0.000	0.000	0.000	0.000
138	H	139	ALA	0	0.011	0.009	42.505	0.000	0.000	0.000	0.000	0.000	0.000
139	H	140	ALA	0	0.006	0.017	40.314	-0.001	-0.001	0.000	0.000	0.000	0.000
140	H	141	LEU	0	0.016	0.020	37.696	0.001	0.001	0.000	0.000	0.000	0.000
141	H	142	GLY	0	0.052	-0.002	37.052	-0.002	-0.002	0.000	0.000	0.000	0.000
142	H	143	CYS	0	-0.087	-0.004	33.069	0.003	0.003	0.000	0.000	0.000	0.000
143	H	144	LEU	0	0.024	0.024	35.969	-0.003	-0.003	0.000	0.000	0.000	0.000
144	H	145	VAL	0	-0.014	-0.013	31.791	0.003	0.003	0.000	0.000	0.000	0.000
145	H	146	LYS	1	0.900	0.933	34.931	0.026	0.026	0.000	0.000	0.000	0.000
146	H	147	ASP	-1	-0.813	-0.890	36.627	-0.029	-0.029	0.000	0.000	0.000	0.000
147	H	148	TYR	0	-0.011	-0.023	29.124	0.005	0.005	0.000	0.000	0.000	0.000
148	H	149	PHE	0	0.048	0.023	31.158	-0.004	-0.004	0.000	0.000	0.000	0.000
149	H	150	PRO	0	0.010	0.016	26.616	0.005	0.005	0.000	0.000	0.000	0.000
150	H	151	GLU	-1	-0.767	-0.865	25.645	-0.072	-0.072	0.000	0.000	0.000	0.000
151	H	152	PRO	0	-0.015	-0.010	21.842	-0.002	-0.002	0.000	0.000	0.000	0.000
152	H	153	VAL	0	-0.006	-0.018	25.130	0.006	0.006	0.000	0.000	0.000	0.000
153	H	154	THR	0	-0.012	-0.006	22.340	-0.006	-0.006	0.000	0.000	0.000	0.000
154	H	155	VAL	0	-0.014	-0.019	25.633	0.007	0.007	0.000	0.000	0.000	0.000
155	H	156	SER	0	-0.007	0.003	26.392	-0.004	-0.004	0.000	0.000	0.000	0.000
156	H	157	TRP	0	0.021	0.015	28.397	0.003	0.003	0.000	0.000	0.000	0.000
157	H	158	ASN	0	0.002	-0.008	30.061	0.001	0.001	0.000	0.000	0.000	0.000
158	H	159	SER	0	0.009	-0.004	28.458	0.003	0.003	0.000	0.000	0.000	0.000
159	H	160	GLY	0	-0.014	-0.005	25.769	0.004	0.004	0.000	0.000	0.000	0.000
160	H	161	ALA	0	-0.019	0.000	26.543	0.000	0.000	0.000	0.000	0.000	0.000
161	H	162	LEU	0	-0.046	-0.013	28.843	0.000	0.000	0.000	0.000	0.000	0.000
162	H	163	THR	0	0.025	-0.001	25.303	-0.004	-0.004	0.000	0.000	0.000	0.000
163	H	164	SER	0	0.016	-0.002	28.521	-0.006	-0.006	0.000	0.000	0.000	0.000
164	H	165	GLY	0	0.026	0.006	30.711	0.002	0.002	0.000	0.000	0.000	0.000
165	H	166	VAL	0	-0.035	-0.007	29.646	0.000	0.000	0.000	0.000	0.000	0.000
166	H	167	HIS	0	-0.001	0.008	30.478	-0.007	-0.007	0.000	0.000	0.000	0.000
167	H	168	THR	0	0.021	0.002	28.310	0.007	0.007	0.000	0.000	0.000	0.000
168	H	169	PHE	0	-0.041	-0.006	29.474	-0.005	-0.005	0.000	0.000	0.000	0.000
169	H	170	PRO	0	0.029	0.004	28.939	-0.001	-0.001	0.000	0.000	0.000	0.000
170	H	171	ALA	0	-0.002	0.015	29.423	0.006	0.006	0.000	0.000	0.000	0.000
171	H	172	VAL	0	-0.009	-0.001	31.318	-0.003	-0.003	0.000	0.000	0.000	0.000
172	H	173	LEU	0	-0.050	-0.018	33.482	0.002	0.002	0.000	0.000	0.000	0.000
173	H	174	GLN	0	-0.058	-0.055	35.045	0.004	0.004	0.000	0.000	0.000	0.000
174	H	175	SER	0	0.031	0.006	38.540	-0.001	-0.001	0.000	0.000	0.000	0.000
175	H	176	SER	0	-0.007	-0.005	40.054	0.000	0.000	0.000	0.000	0.000	0.000
176	H	177	GLY	0	0.019	0.014	37.141	0.001	0.001	0.000	0.000	0.000	0.000
177	H	178	LEU	0	-0.055	-0.013	35.116	-0.002	-0.002	0.000	0.000	0.000	0.000
178	H	179	TYR	0	0.020	0.012	29.982	0.000	0.000	0.000	0.000	0.000	0.000
179	H	180	SER	0	-0.014	-0.014	33.996	0.004	0.004	0.000	0.000	0.000	0.000
180	H	181	LEU	0	0.041	0.036	29.417	-0.003	-0.003	0.000	0.000	0.000	0.000
181	H	182	SER	0	0.040	0.014	33.937	0.005	0.005	0.000	0.000	0.000	0.000
182	H	183	SER	0	-0.028	-0.010	31.121	-0.002	-0.002	0.000	0.000	0.000	0.000
183	H	184	VAL	0	0.025	-0.004	33.455	0.004	0.004	0.000	0.000	0.000	0.000
184	H	185	VAL	0	0.018	0.015	33.964	-0.002	-0.002	0.000	0.000	0.000	0.000
185	H	186	THR	0	-0.021	-0.003	35.726	0.001	0.001	0.000	0.000	0.000	0.000
186	H	187	VAL	0	-0.001	0.000	36.990	0.000	0.000	0.000	0.000	0.000	0.000
187	H	188	PRO	0	0.052	0.022	38.875	-0.001	-0.001	0.000	0.000	0.000	0.000
188	H	189	SER	0	0.027	-0.003	42.123	0.001	0.001	0.000	0.000	0.000	0.000
189	H	190	SER	0	-0.029	-0.020	44.778	0.000	0.000	0.000	0.000	0.000	0.000
190	H	191	SER	0	-0.033	-0.019	41.063	0.001	0.001	0.000	0.000	0.000	0.000
191	H	192	LEU	0	0.002	-0.001	42.770	0.001	0.001	0.000	0.000	0.000	0.000
192	H	193	GLY	0	-0.015	0.007	44.572	0.000	0.000	0.000	0.000	0.000	0.000
193	H	194	THR	0	0.006	-0.002	43.338	0.000	0.000	0.000	0.000	0.000	0.000
194	H	195	GLN	0	-0.061	-0.028	36.798	0.003	0.003	0.000	0.000	0.000	0.000
195	H	196	THR	0	0.006	0.010	38.357	-0.001	-0.001	0.000	0.000	0.000	0.000
196	H	197	TYR	0	0.039	0.009	36.256	0.001	0.001	0.000	0.000	0.000	0.000
197	H	198	ILE	0	0.019	0.006	34.726	-0.001	-0.001	0.000	0.000	0.000	0.000
198	H	200	ASN	0	0.021	-0.017	29.201	0.002	0.002	0.000	0.000	0.000	0.000
199	H	201	VAL	0	0.020	0.011	29.482	-0.005	-0.005	0.000	0.000	0.000	0.000
200	H	202	ASN	0	-0.043	-0.024	24.777	0.004	0.004	0.000	0.000	0.000	0.000
201	H	203	HIS	0	0.057	0.025	26.923	-0.001	-0.001	0.000	0.000	0.000	0.000
202	H	204	LYS	1	0.915	0.950	21.392	0.042	0.042	0.000	0.000	0.000	0.000
203	H	205	PRO	0	0.009	0.019	24.830	0.004	0.004	0.000	0.000	0.000	0.000
204	H	206	SER	0	-0.002	0.008	26.708	0.004	0.004	0.000	0.000	0.000	0.000
205	H	207	ASN	0	-0.066	-0.029	27.135	0.006	0.006	0.000	0.000	0.000	0.000
206	H	208	THR	0	0.046	0.008	28.696	0.006	0.006	0.000	0.000	0.000	0.000
207	H	209	LYS	1	0.932	0.946	26.205	0.004	0.004	0.000	0.000	0.000	0.000
208	H	210	VAL	0	-0.001	0.004	31.061	0.003	0.003	0.000	0.000	0.000	0.000
209	H	211	ASP	-1	-0.798	-0.865	32.398	-0.003	-0.003	0.000	0.000	0.000	0.000
210	H	212	LYS	1	0.884	0.934	34.805	0.012	0.012	0.000	0.000	0.000	0.000
211	H	213	ARG	1	0.902	0.959	37.549	0.001	0.001	0.000	0.000	0.000	0.000
212	H	214	VAL	0	-0.025	-0.017	38.538	-0.001	-0.001	0.000	0.000	0.000	0.000
213	H	215	GLU	-1	-0.911	-0.967	41.167	-0.001	-0.001	0.000	0.000	0.000	0.000
214	H	216	PRO	0	0.002	0.010	44.457	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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