FMO DATABASE

FMODB ID: MV2NZ

Calculation Name: 4NWU-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NWU

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	230
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2412281.696081
FMO2-HF: Nuclear repulsion	2325326.773796
FMO2-HF: Total energy	-86954.922285
FMO2-MP2: Total energy	-87208.051981

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:2:VAL)

Summations of interaction energy for fragment #1(H:2: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.
-7.286	2.585	3.616	-4.385	-9.101	-0.029

Interaction energy analysis for fragmet #1(H:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.014

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	4	LEU	0	0.016	0.000	3.284	-0.562	1.728	-0.018	-0.965	-1.307	0.002
4	H	5	VAL	0	0.014	0.013	5.462	-0.089	-0.089	0.000	0.000	0.000	0.000
5	H	6	GLN	0	-0.005	-0.034	9.136	0.008	0.008	0.000	0.000	0.000	0.000
6	H	7	SER	0	0.038	0.031	12.048	0.029	0.029	0.000	0.000	0.000	0.000
7	H	8	GLY	0	-0.028	-0.014	15.738	-0.035	-0.035	0.000	0.000	0.000	0.000
8	H	9	ALA	0	0.002	0.002	18.248	0.001	0.001	0.000	0.000	0.000	0.000
9	H	10	GLU	-1	-0.942	-0.967	20.553	-0.022	-0.022	0.000	0.000	0.000	0.000
10	H	11	VAL	0	-0.006	0.001	23.701	-0.011	-0.011	0.000	0.000	0.000	0.000
11	H	12	LYS	1	0.879	0.952	24.943	0.040	0.040	0.000	0.000	0.000	0.000
12	H	13	LYS	1	0.989	1.001	28.288	0.025	0.025	0.000	0.000	0.000	0.000
13	H	14	PRO	0	0.023	0.011	30.872	0.000	0.000	0.000	0.000	0.000	0.000
14	H	15	GLY	0	-0.011	-0.011	31.823	0.005	0.005	0.000	0.000	0.000	0.000
15	H	16	SER	0	-0.079	-0.035	29.250	0.004	0.004	0.000	0.000	0.000	0.000
16	H	17	SER	0	0.046	0.008	26.084	-0.005	-0.005	0.000	0.000	0.000	0.000
17	H	18	VAL	0	-0.032	-0.018	21.281	0.006	0.006	0.000	0.000	0.000	0.000
18	H	19	LYS	1	0.998	1.008	19.234	-0.034	-0.034	0.000	0.000	0.000	0.000
19	H	20	VAL	0	-0.029	0.002	14.762	0.008	0.008	0.000	0.000	0.000	0.000
20	H	21	SER	0	-0.008	-0.008	14.433	0.017	0.017	0.000	0.000	0.000	0.000
21	H	22	CYS	0	-0.028	-0.012	8.590	-0.045	-0.045	0.000	0.000	0.000	0.000
22	H	23	LYS	1	0.967	1.005	9.280	-0.439	-0.439	0.000	0.000	0.000	0.000
23	H	24	ALA	0	0.008	0.003	4.258	-0.184	-0.130	-0.001	-0.009	-0.045	0.000
24	H	25	SER	0	-0.046	-0.025	4.472	-0.058	0.073	-0.001	-0.019	-0.111	0.000
25	H	26	GLY	0	0.031	0.018	2.808	1.557	3.490	0.679	-1.146	-1.466	-0.009
26	H	33	GLY	0	0.038	0.001	8.198	0.050	0.050	0.000	0.000	0.000	0.000
27	H	33	ASP	-1	-0.833	-0.913	5.152	0.269	0.269	0.000	0.000	0.000	0.000
28	H	33	THR	0	-0.049	-0.029	3.070	-0.548	-0.163	0.026	-0.098	-0.312	0.000
29	H	33	PHE	0	-0.009	-0.030	6.034	-0.168	-0.168	0.000	0.000	0.000	0.000
30	H	33	SER	0	0.041	0.033	9.311	-0.089	-0.089	0.000	0.000	0.000	0.000
31	H	33	ASN	0	-0.104	-0.051	9.023	-0.081	-0.081	0.000	0.000	0.000	0.000
32	H	33	TYR	0	-0.061	-0.008	5.665	-0.220	-0.220	0.000	0.000	0.000	0.000
33	H	33	ALA	0	0.049	0.031	9.129	0.068	0.068	0.000	0.000	0.000	0.000
34	H	34	ILE	0	-0.037	-0.027	6.937	-0.091	-0.091	0.000	0.000	0.000	0.000
35	H	35	SER	0	-0.009	-0.025	10.036	0.067	0.067	0.000	0.000	0.000	0.000
36	H	36	TRP	0	0.004	0.006	11.578	-0.061	-0.061	0.000	0.000	0.000	0.000
37	H	37	VAL	0	-0.017	-0.006	13.851	0.031	0.031	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.823	0.906	15.497	0.134	0.134	0.000	0.000	0.000	0.000
39	H	39	GLN	0	-0.017	-0.005	18.006	-0.025	-0.025	0.000	0.000	0.000	0.000
40	H	40	ALA	0	0.041	0.026	19.783	0.007	0.007	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.023	-0.003	23.129	-0.014	-0.014	0.000	0.000	0.000	0.000
42	H	42	GLY	0	0.002	0.016	23.752	0.012	0.012	0.000	0.000	0.000	0.000
43	H	43	GLN	0	-0.031	-0.026	23.836	0.004	0.004	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.018	0.017	21.720	-0.020	-0.020	0.000	0.000	0.000	0.000
45	H	45	PHE	0	0.018	0.001	15.976	0.002	0.002	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.759	-0.856	19.589	-0.133	-0.133	0.000	0.000	0.000	0.000
47	H	47	TRP	0	0.001	0.006	15.251	0.005	0.005	0.000	0.000	0.000	0.000
48	H	48	MET	0	-0.039	-0.039	17.772	0.021	0.021	0.000	0.000	0.000	0.000
49	H	49	GLY	0	0.062	0.022	17.453	0.027	0.027	0.000	0.000	0.000	0.000
50	H	50	GLY	0	-0.034	-0.003	14.712	-0.040	-0.040	0.000	0.000	0.000	0.000
51	H	51	ILE	0	-0.039	-0.015	13.327	0.024	0.024	0.000	0.000	0.000	0.000
52	H	52	ILE	0	0.050	0.030	13.071	-0.026	-0.026	0.000	0.000	0.000	0.000
53	H	52	PRO	0	-0.086	-0.042	10.461	0.010	0.010	0.000	0.000	0.000	0.000
54	H	53	ILE	0	0.098	0.065	13.733	0.002	0.002	0.000	0.000	0.000	0.000
55	H	54	PHE	0	-0.033	-0.015	15.507	0.000	0.000	0.000	0.000	0.000	0.000
56	H	55	GLY	0	-0.022	-0.001	17.111	-0.002	-0.002	0.000	0.000	0.000	0.000
57	H	56	THR	0	-0.038	-0.008	18.672	-0.007	-0.007	0.000	0.000	0.000	0.000
58	H	57	ALA	0	0.045	0.006	18.059	-0.009	-0.009	0.000	0.000	0.000	0.000
59	H	58	ASN	0	-0.053	-0.008	18.798	0.004	0.004	0.000	0.000	0.000	0.000
60	H	59	TYR	0	0.065	0.017	19.471	-0.011	-0.011	0.000	0.000	0.000	0.000
61	H	60	ALA	0	-0.008	-0.006	21.783	0.004	0.004	0.000	0.000	0.000	0.000
62	H	61	GLN	0	0.082	0.023	23.449	0.003	0.003	0.000	0.000	0.000	0.000
63	H	62	LYS	1	0.770	0.876	25.390	0.132	0.132	0.000	0.000	0.000	0.000
64	H	63	PHE	0	-0.024	-0.014	22.436	0.004	0.004	0.000	0.000	0.000	0.000
65	H	64	GLN	0	0.022	0.023	25.694	0.002	0.002	0.000	0.000	0.000	0.000
66	H	65	GLY	0	0.001	-0.004	26.864	0.003	0.003	0.000	0.000	0.000	0.000
67	H	66	ARG	1	0.766	0.880	26.701	0.085	0.085	0.000	0.000	0.000	0.000
68	H	67	VAL	0	-0.010	-0.013	20.723	-0.002	-0.002	0.000	0.000	0.000	0.000
69	H	68	THR	0	-0.014	0.000	21.222	0.006	0.006	0.000	0.000	0.000	0.000
70	H	69	ILE	0	-0.012	-0.005	15.526	-0.005	-0.005	0.000	0.000	0.000	0.000
71	H	70	THR	0	-0.028	-0.009	16.899	0.016	0.016	0.000	0.000	0.000	0.000
72	H	71	ALA	0	0.017	-0.012	12.871	-0.013	-0.013	0.000	0.000	0.000	0.000
73	H	72	ASP	-1	-0.861	-0.911	13.893	0.217	0.217	0.000	0.000	0.000	0.000
74	H	73	GLU	-1	-0.842	-0.946	12.687	0.299	0.299	0.000	0.000	0.000	0.000
75	H	74	SER	0	-0.085	-0.031	13.109	0.072	0.072	0.000	0.000	0.000	0.000
76	H	75	THR	0	-0.029	-0.021	13.683	0.037	0.037	0.000	0.000	0.000	0.000
77	H	76	SER	0	-0.028	-0.001	8.222	0.097	0.097	0.000	0.000	0.000	0.000
78	H	77	THR	0	-0.027	-0.011	9.110	0.018	0.018	0.000	0.000	0.000	0.000
79	H	78	ALA	0	0.019	0.019	11.034	-0.009	-0.009	0.000	0.000	0.000	0.000
80	H	79	TYR	0	-0.004	-0.033	12.430	-0.022	-0.022	0.000	0.000	0.000	0.000
81	H	80	MET	0	-0.021	0.013	15.585	-0.003	-0.003	0.000	0.000	0.000	0.000
82	H	81	GLU	-1	-0.940	-0.979	17.606	-0.006	-0.006	0.000	0.000	0.000	0.000
83	H	82	LEU	0	0.013	0.004	21.271	-0.004	-0.004	0.000	0.000	0.000	0.000
84	H	82	SER	0	-0.006	-0.012	23.452	0.006	0.006	0.000	0.000	0.000	0.000
85	H	82	SER	0	0.002	-0.008	27.188	-0.005	-0.005	0.000	0.000	0.000	0.000
86	H	82	LEU	0	-0.051	-0.015	24.784	-0.006	-0.006	0.000	0.000	0.000	0.000
87	H	83	ARG	1	0.996	0.999	28.686	0.074	0.074	0.000	0.000	0.000	0.000
88	H	84	SER	0	0.071	0.026	28.853	-0.004	-0.004	0.000	0.000	0.000	0.000
89	H	85	GLU	-1	-0.906	-0.959	28.840	-0.086	-0.086	0.000	0.000	0.000	0.000
90	H	86	ASP	-1	-0.802	-0.870	24.908	-0.103	-0.103	0.000	0.000	0.000	0.000
91	H	87	THR	0	-0.004	0.021	23.905	-0.006	-0.006	0.000	0.000	0.000	0.000
92	H	88	ALA	0	-0.011	-0.004	20.777	-0.006	-0.006	0.000	0.000	0.000	0.000
93	H	89	VAL	0	-0.005	0.011	15.831	0.018	0.018	0.000	0.000	0.000	0.000
94	H	90	TYR	0	-0.044	-0.046	16.278	-0.014	-0.014	0.000	0.000	0.000	0.000
95	H	91	TYR	0	0.035	0.025	11.418	0.008	0.008	0.000	0.000	0.000	0.000
96	H	93	ALA	0	0.040	0.009	7.591	-0.147	-0.147	0.000	0.000	0.000	0.000
97	H	94	ARG	1	0.851	0.928	2.695	-1.117	0.668	1.321	-0.806	-2.300	-0.005
98	H	95	GLY	0	0.024	0.018	6.394	-0.234	-0.234	0.000	0.000	0.000	0.000
99	H	96	PRO	0	0.005	0.026	7.948	0.132	0.132	0.000	0.000	0.000	0.000
100	H	97	GLU	-1	-0.848	-0.932	9.854	-0.064	-0.064	0.000	0.000	0.000	0.000
101	H	98	TYR	0	-0.068	-0.033	13.420	0.009	0.009	0.000	0.000	0.000	0.000
102	H	99	TYR	0	0.021	0.013	16.755	0.011	0.011	0.000	0.000	0.000	0.000
103	H	100	ASP	-1	-0.849	-0.917	19.982	-0.104	-0.104	0.000	0.000	0.000	0.000
104	H	100	TYR	0	0.026	-0.014	22.931	0.008	0.008	0.000	0.000	0.000	0.000
105	H	100	VAL	0	-0.019	-0.010	26.038	0.007	0.007	0.000	0.000	0.000	0.000
106	H	100	TRP	0	-0.081	-0.049	22.658	0.002	0.002	0.000	0.000	0.000	0.000
107	H	100	GLY	0	-0.014	0.013	25.942	0.007	0.007	0.000	0.000	0.000	0.000
108	H	100	SER	0	-0.028	-0.034	21.056	0.013	0.013	0.000	0.000	0.000	0.000
109	H	100	TYR	0	0.042	0.038	16.794	-0.011	-0.011	0.000	0.000	0.000	0.000
110	H	100	ARG	1	0.845	0.935	17.645	0.138	0.138	0.000	0.000	0.000	0.000
111	H	100	TYR	0	0.042	0.009	13.578	-0.012	-0.012	0.000	0.000	0.000	0.000
112	H	100	ASN	0	-0.018	-0.026	12.236	-0.020	-0.020	0.000	0.000	0.000	0.000
113	H	100	TYR	0	-0.013	-0.001	9.782	-0.024	-0.024	0.000	0.000	0.000	0.000
114	H	100	PHE	0	0.028	0.005	8.982	0.018	0.018	0.000	0.000	0.000	0.000
115	H	101	ASP	-1	-0.814	-0.930	5.189	-1.783	-1.678	-0.001	-0.002	-0.101	0.000
116	H	102	TYR	0	-0.032	-0.003	2.892	-4.568	-1.452	1.612	-1.339	-3.389	-0.017
117	H	103	TRP	0	0.010	-0.005	5.124	0.444	0.516	-0.001	-0.001	-0.070	0.000
118	H	104	GLY	0	0.032	0.017	6.621	-0.266	-0.266	0.000	0.000	0.000	0.000
119	H	105	GLN	0	-0.010	-0.007	7.879	-0.051	-0.051	0.000	0.000	0.000	0.000
120	H	106	GLY	0	0.009	0.010	10.921	0.056	0.056	0.000	0.000	0.000	0.000
121	H	107	THR	0	-0.030	-0.029	13.437	0.023	0.023	0.000	0.000	0.000	0.000
122	H	108	LEU	0	-0.035	-0.012	16.365	0.000	0.000	0.000	0.000	0.000	0.000
123	H	109	VAL	0	0.013	0.013	19.753	0.022	0.022	0.000	0.000	0.000	0.000
124	H	110	THR	0	-0.010	-0.024	22.198	-0.008	-0.008	0.000	0.000	0.000	0.000
125	H	111	VAL	0	0.005	0.011	25.854	0.011	0.011	0.000	0.000	0.000	0.000
126	H	112	SER	0	0.034	0.004	28.481	0.000	0.000	0.000	0.000	0.000	0.000
127	H	113	SER	0	-0.018	-0.013	31.819	0.004	0.004	0.000	0.000	0.000	0.000
128	H	114	GLY	0	-0.003	0.002	34.224	0.005	0.005	0.000	0.000	0.000	0.000
129	H	115	SER	0	-0.015	-0.023	32.934	-0.002	-0.002	0.000	0.000	0.000	0.000
130	H	116	ALA	0	-0.002	0.009	29.819	-0.003	-0.003	0.000	0.000	0.000	0.000
131	H	117	SER	0	-0.020	-0.013	31.687	0.008	0.008	0.000	0.000	0.000	0.000
132	H	118	ALA	0	-0.002	-0.006	31.366	-0.006	-0.006	0.000	0.000	0.000	0.000
133	H	119	PRO	0	-0.027	0.002	30.000	0.000	0.000	0.000	0.000	0.000	0.000
134	H	120	THR	0	0.013	0.011	33.062	0.007	0.007	0.000	0.000	0.000	0.000
135	H	121	LEU	0	0.018	0.004	31.544	-0.003	-0.003	0.000	0.000	0.000	0.000
136	H	122	PHE	0	-0.026	-0.022	35.605	0.006	0.006	0.000	0.000	0.000	0.000
137	H	123	PRO	0	0.018	0.019	37.333	-0.003	-0.003	0.000	0.000	0.000	0.000
138	H	124	LEU	0	-0.058	-0.018	35.807	0.000	0.000	0.000	0.000	0.000	0.000
139	H	125	ALA	0	0.032	0.002	38.456	-0.001	-0.001	0.000	0.000	0.000	0.000
140	H	126	PRO	0	-0.002	0.036	39.019	-0.001	-0.001	0.000	0.000	0.000	0.000
141	H	127	SER	0	-0.011	-0.028	41.206	0.004	0.004	0.000	0.000	0.000	0.000
142	H	128	SER	0	0.048	0.015	44.503	-0.002	-0.002	0.000	0.000	0.000	0.000
143	H	129	LYS	1	0.915	0.955	46.249	0.032	0.032	0.000	0.000	0.000	0.000
144	H	130	SER	0	-0.007	0.002	40.551	-0.001	-0.001	0.000	0.000	0.000	0.000
145	H	133	THR	0	0.006	0.008	40.894	-0.001	-0.001	0.000	0.000	0.000	0.000
146	H	134	SER	0	-0.012	-0.021	42.022	0.001	0.001	0.000	0.000	0.000	0.000
147	H	135	GLY	0	0.040	0.040	41.983	-0.002	-0.002	0.000	0.000	0.000	0.000
148	H	136	GLY	0	0.004	-0.005	41.630	0.002	0.002	0.000	0.000	0.000	0.000
149	H	137	THR	0	-0.020	0.008	36.906	0.001	0.001	0.000	0.000	0.000	0.000
150	H	138	ALA	0	-0.002	-0.011	38.047	0.001	0.001	0.000	0.000	0.000	0.000
151	H	139	ALA	0	-0.006	0.009	36.347	-0.003	-0.003	0.000	0.000	0.000	0.000
152	H	140	LEU	0	-0.019	-0.002	33.916	0.005	0.005	0.000	0.000	0.000	0.000
153	H	141	GLY	0	0.015	-0.017	33.739	-0.007	-0.007	0.000	0.000	0.000	0.000
154	H	142	CYS	-1	-0.833	-0.913	32.079	-0.040	-0.040	0.000	0.000	0.000	0.000
155	H	143	LEU	0	-0.089	-0.039	33.716	-0.007	-0.007	0.000	0.000	0.000	0.000
156	H	144	VAL	0	0.032	0.003	29.811	0.006	0.006	0.000	0.000	0.000	0.000
157	H	145	LYS	1	0.923	0.949	33.099	0.039	0.039	0.000	0.000	0.000	0.000
158	H	146	ASP	-1	-0.841	-0.932	35.268	-0.040	-0.040	0.000	0.000	0.000	0.000
159	H	147	TYR	0	-0.028	-0.026	27.869	0.006	0.006	0.000	0.000	0.000	0.000
160	H	148	PHE	0	0.009	0.014	30.691	-0.006	-0.006	0.000	0.000	0.000	0.000
161	H	149	PRO	0	0.013	0.013	26.546	0.009	0.009	0.000	0.000	0.000	0.000
162	H	150	GLU	-1	-0.776	-0.877	24.742	-0.116	-0.116	0.000	0.000	0.000	0.000
163	H	151	PRO	0	-0.023	-0.010	20.756	0.003	0.003	0.000	0.000	0.000	0.000
164	H	152	VAL	0	-0.006	-0.020	23.868	0.016	0.016	0.000	0.000	0.000	0.000
165	H	153	THR	0	-0.017	-0.007	19.719	-0.012	-0.012	0.000	0.000	0.000	0.000
166	H	154	VAL	0	0.031	0.005	22.972	0.015	0.015	0.000	0.000	0.000	0.000
167	H	156	SER	0	-0.064	-0.036	22.831	-0.013	-0.013	0.000	0.000	0.000	0.000
168	H	157	TRP	0	0.077	0.045	24.706	0.011	0.011	0.000	0.000	0.000	0.000
169	H	162	ASN	0	-0.039	-0.039	25.952	0.000	0.000	0.000	0.000	0.000	0.000
170	H	163	SER	0	-0.003	-0.019	24.341	0.006	0.006	0.000	0.000	0.000	0.000
171	H	164	GLY	0	-0.024	-0.008	21.580	0.007	0.007	0.000	0.000	0.000	0.000
172	H	165	ALA	0	-0.035	-0.005	21.984	-0.008	-0.008	0.000	0.000	0.000	0.000
173	H	166	LEU	0	-0.041	-0.001	24.297	-0.002	-0.002	0.000	0.000	0.000	0.000
174	H	167	THR	0	0.007	-0.006	20.928	-0.004	-0.004	0.000	0.000	0.000	0.000
175	H	168	SER	0	-0.021	-0.024	24.189	-0.014	-0.014	0.000	0.000	0.000	0.000
176	H	169	GLY	0	0.079	0.041	26.345	0.009	0.009	0.000	0.000	0.000	0.000
177	H	171	VAL	0	-0.029	-0.013	25.777	0.006	0.006	0.000	0.000	0.000	0.000
178	H	172	HIS	0	-0.015	0.001	26.947	-0.018	-0.018	0.000	0.000	0.000	0.000
179	H	173	THR	0	0.003	0.001	25.805	0.017	0.017	0.000	0.000	0.000	0.000
180	H	174	PHE	0	-0.031	-0.007	27.180	-0.012	-0.012	0.000	0.000	0.000	0.000
181	H	175	PRO	0	0.006	-0.015	27.364	0.000	0.000	0.000	0.000	0.000	0.000
182	H	176	ALA	0	0.008	0.029	28.099	0.010	0.010	0.000	0.000	0.000	0.000
183	H	177	VAL	0	-0.017	-0.012	30.060	-0.005	-0.005	0.000	0.000	0.000	0.000
184	H	178	LEU	0	-0.048	-0.017	32.682	0.004	0.004	0.000	0.000	0.000	0.000
185	H	179	GLN	0	-0.031	-0.030	34.094	0.003	0.003	0.000	0.000	0.000	0.000
186	H	180	SER	0	0.009	-0.009	37.714	0.000	0.000	0.000	0.000	0.000	0.000
187	H	182	SER	0	-0.022	-0.009	39.085	0.000	0.000	0.000	0.000	0.000	0.000
188	H	183	GLY	0	0.027	0.025	36.865	0.002	0.002	0.000	0.000	0.000	0.000
189	H	184	LEU	0	-0.043	-0.014	34.509	-0.002	-0.002	0.000	0.000	0.000	0.000
190	H	185	TYR	0	-0.010	-0.002	29.817	-0.001	-0.001	0.000	0.000	0.000	0.000
191	H	186	SER	0	0.005	-0.006	32.955	0.008	0.008	0.000	0.000	0.000	0.000
192	H	187	LEU	0	-0.003	0.014	27.789	-0.005	-0.005	0.000	0.000	0.000	0.000
193	H	188	SER	0	0.024	0.008	32.212	0.010	0.010	0.000	0.000	0.000	0.000
194	H	189	SER	0	-0.016	-0.005	28.207	-0.007	-0.007	0.000	0.000	0.000	0.000
195	H	190	VAL	0	0.001	-0.010	30.946	0.009	0.009	0.000	0.000	0.000	0.000
196	H	191	VAL	0	0.024	0.020	29.808	-0.008	-0.008	0.000	0.000	0.000	0.000
197	H	192	THR	0	-0.004	-0.010	31.780	0.005	0.005	0.000	0.000	0.000	0.000
198	H	193	VAL	0	0.009	0.009	32.268	-0.002	-0.002	0.000	0.000	0.000	0.000
199	H	194	PRO	0	0.053	0.024	33.893	0.001	0.001	0.000	0.000	0.000	0.000
200	H	195	SER	0	0.009	-0.004	37.176	0.003	0.003	0.000	0.000	0.000	0.000
201	H	196	SER	0	-0.015	-0.019	39.921	0.002	0.002	0.000	0.000	0.000	0.000
202	H	197	SER	0	0.006	0.014	36.501	0.003	0.003	0.000	0.000	0.000	0.000
203	H	198	LEU	0	0.019	0.001	38.311	0.002	0.002	0.000	0.000	0.000	0.000
204	H	199	GLY	0	-0.017	0.005	40.131	0.001	0.001	0.000	0.000	0.000	0.000
205	H	200	THR	0	-0.045	-0.030	39.578	0.002	0.002	0.000	0.000	0.000	0.000
206	H	203	GLN	0	-0.043	-0.005	32.262	0.005	0.005	0.000	0.000	0.000	0.000
207	H	205	THR	0	-0.023	-0.008	34.107	-0.002	-0.002	0.000	0.000	0.000	0.000
208	H	206	TYR	0	0.014	-0.017	31.933	-0.001	-0.001	0.000	0.000	0.000	0.000
209	H	207	ILE	0	-0.042	-0.030	30.932	0.002	0.002	0.000	0.000	0.000	0.000
210	H	208	CYS	-1	-0.775	-0.847	29.891	-0.052	-0.052	0.000	0.000	0.000	0.000
211	H	209	ASN	0	0.037	0.010	26.079	0.002	0.002	0.000	0.000	0.000	0.000
212	H	210	VAL	0	0.052	0.020	26.752	-0.012	-0.012	0.000	0.000	0.000	0.000
213	H	211	ASN	0	-0.042	-0.029	21.670	0.023	0.023	0.000	0.000	0.000	0.000
214	H	212	HIS	1	0.859	0.910	24.776	0.043	0.043	0.000	0.000	0.000	0.000
215	H	213	LYS	1	0.956	0.973	20.975	0.019	0.019	0.000	0.000	0.000	0.000
216	H	214	PRO	0	0.019	0.008	23.702	0.011	0.011	0.000	0.000	0.000	0.000
217	H	215	SER	0	0.006	0.006	26.008	0.002	0.002	0.000	0.000	0.000	0.000
218	H	216	ASN	0	-0.058	-0.023	25.885	0.005	0.005	0.000	0.000	0.000	0.000
219	H	217	THR	0	0.018	0.021	27.646	0.006	0.006	0.000	0.000	0.000	0.000
220	H	218	LYS	1	0.921	0.960	23.375	-0.014	-0.014	0.000	0.000	0.000	0.000
221	H	219	VAL	0	-0.003	0.005	28.725	0.006	0.006	0.000	0.000	0.000	0.000
222	H	220	ASP	-1	-0.814	-0.885	29.258	-0.007	-0.007	0.000	0.000	0.000	0.000
223	H	221	LYS	1	0.896	0.955	31.859	0.022	0.022	0.000	0.000	0.000	0.000
224	H	222	LYS	1	0.901	0.958	34.076	0.001	0.001	0.000	0.000	0.000	0.000
225	H	225	VAL	0	-0.012	-0.007	35.087	-0.001	-0.001	0.000	0.000	0.000	0.000
226	H	226	GLU	-1	-0.907	-0.956	37.466	-0.007	-0.007	0.000	0.000	0.000	0.000
227	H	227	PRO	0	0.026	-0.002	40.491	-0.003	-0.003	0.000	0.000	0.000	0.000
228	H	228	LYS	1	0.934	0.976	42.720	0.025	0.025	0.000	0.000	0.000	0.000
229	H	229	SER	0	0.039	0.025	45.868	0.001	0.001	0.000	0.000	0.000	0.000
230	H	230	CYS	0	-0.046	-0.021	48.861	-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:2:VAL)