FMO DATABASE

FMODB ID: 2J5NR

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	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	229
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2413431.515785
FMO2-HF: Nuclear repulsion	2326475.149907
FMO2-HF: Total energy	-86956.365878
FMO2-MP2: Total energy	-87209.477306

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.
-14.849	-6.207	12.936	-7.927	-13.651	-0.054

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 : -0.002 / q_NPA : 0.009

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	0.011	0.004	3.319	-0.726	2.031	-0.001	-1.311	-1.444	0.007
4	H	5	VAL	0	-0.004	0.001	5.506	-0.069	-0.069	0.000	0.000	0.000	0.000
5	H	6	GLN	0	0.021	-0.018	9.229	0.107	0.107	0.000	0.000	0.000	0.000
6	H	7	SER	0	0.001	0.022	12.214	0.004	0.004	0.000	0.000	0.000	0.000
7	H	8	GLY	0	-0.003	-0.002	15.967	-0.025	-0.025	0.000	0.000	0.000	0.000
8	H	9	ALA	0	0.025	0.013	18.346	0.020	0.020	0.000	0.000	0.000	0.000
9	H	10	GLU	-1	-0.863	-0.933	20.972	-0.123	-0.123	0.000	0.000	0.000	0.000
10	H	11	VAL	0	-0.008	0.001	24.162	-0.005	-0.005	0.000	0.000	0.000	0.000
11	H	12	LYS	1	0.824	0.917	24.806	0.126	0.126	0.000	0.000	0.000	0.000
12	H	13	LYS	1	0.879	0.937	28.824	0.086	0.086	0.000	0.000	0.000	0.000
13	H	14	PRO	0	0.036	0.015	31.619	0.000	0.000	0.000	0.000	0.000	0.000
14	H	15	GLY	0	-0.010	0.005	32.643	0.004	0.004	0.000	0.000	0.000	0.000
15	H	16	SER	0	-0.050	-0.035	30.170	0.002	0.002	0.000	0.000	0.000	0.000
16	H	17	SER	0	0.026	-0.007	26.488	0.000	0.000	0.000	0.000	0.000	0.000
17	H	18	VAL	0	-0.027	-0.016	21.430	-0.003	-0.003	0.000	0.000	0.000	0.000
18	H	19	LYS	1	0.889	0.936	19.602	0.053	0.053	0.000	0.000	0.000	0.000
19	H	20	VAL	0	-0.029	0.007	15.250	-0.008	-0.008	0.000	0.000	0.000	0.000
20	H	21	SER	0	0.029	0.001	14.737	0.021	0.021	0.000	0.000	0.000	0.000
21	H	22	CYS	0	-0.016	-0.008	8.781	-0.062	-0.062	0.000	0.000	0.000	0.000
22	H	23	LYS	1	0.954	1.008	9.210	0.186	0.186	0.000	0.000	0.000	0.000
23	H	24	ALA	0	0.021	0.014	4.170	-0.312	-0.243	-0.001	-0.011	-0.057	0.000
24	H	25	SER	0	-0.043	-0.019	4.297	-0.264	-0.068	-0.001	-0.049	-0.146	0.000
25	H	26	GLY	0	0.058	0.032	2.055	-6.657	-6.826	7.916	-3.828	-3.919	-0.033
26	H	33	GLY	0	0.095	0.046	7.717	-0.022	-0.022	0.000	0.000	0.000	0.000
27	H	33	ASP	-1	-0.857	-0.928	4.374	1.959	2.138	-0.001	-0.022	-0.157	0.000
28	H	33	THR	0	-0.023	-0.026	2.628	-0.810	-0.152	0.162	-0.210	-0.611	0.000
29	H	33	PHE	0	-0.018	-0.012	5.605	-0.272	-0.272	0.000	0.000	0.000	0.000
30	H	33	SER	0	0.005	0.001	9.148	-0.123	-0.123	0.000	0.000	0.000	0.000
31	H	33	ASN	0	-0.051	-0.036	8.232	-0.194	-0.194	0.000	0.000	0.000	0.000
32	H	33	TYR	0	-0.079	-0.034	5.051	-0.226	-0.226	0.000	0.000	0.000	0.000
33	H	33	ALA	0	0.051	0.040	9.211	0.011	0.011	0.000	0.000	0.000	0.000
34	H	34	ILE	0	-0.052	-0.032	7.132	-0.056	-0.056	0.000	0.000	0.000	0.000
35	H	35	SER	0	0.034	0.010	10.286	0.037	0.037	0.000	0.000	0.000	0.000
36	H	36	TRP	0	-0.036	-0.019	11.834	-0.074	-0.074	0.000	0.000	0.000	0.000
37	H	37	VAL	0	-0.012	-0.002	13.779	0.034	0.034	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.783	0.876	15.900	0.127	0.127	0.000	0.000	0.000	0.000
39	H	39	GLN	0	0.006	0.015	18.404	-0.020	-0.020	0.000	0.000	0.000	0.000
40	H	40	ALA	0	0.049	0.039	20.356	-0.004	-0.004	0.000	0.000	0.000	0.000
41	H	41	PRO	0	-0.012	-0.032	23.701	-0.011	-0.011	0.000	0.000	0.000	0.000
42	H	42	GLY	0	0.008	0.015	24.266	0.014	0.014	0.000	0.000	0.000	0.000
43	H	43	GLN	0	-0.028	-0.006	24.326	0.012	0.012	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.032	0.020	22.166	-0.019	-0.019	0.000	0.000	0.000	0.000
45	H	45	PHE	0	0.001	-0.012	16.107	0.003	0.003	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.770	-0.862	19.961	-0.112	-0.112	0.000	0.000	0.000	0.000
47	H	47	TRP	0	0.009	0.009	15.157	-0.010	-0.010	0.000	0.000	0.000	0.000
48	H	48	MET	0	-0.037	-0.028	18.058	0.013	0.013	0.000	0.000	0.000	0.000
49	H	49	GLY	0	0.041	0.005	17.811	0.022	0.022	0.000	0.000	0.000	0.000
50	H	50	GLY	0	-0.024	-0.007	15.013	-0.035	-0.035	0.000	0.000	0.000	0.000
51	H	51	ILE	0	-0.040	-0.005	13.387	0.007	0.007	0.000	0.000	0.000	0.000
52	H	52	ILE	0	0.056	0.039	13.122	-0.012	-0.012	0.000	0.000	0.000	0.000
53	H	52	PRO	0	-0.068	-0.032	10.529	-0.009	-0.009	0.000	0.000	0.000	0.000
54	H	53	ILE	0	0.076	0.057	13.547	-0.028	-0.028	0.000	0.000	0.000	0.000
55	H	54	PHE	0	-0.032	-0.013	15.435	-0.010	-0.010	0.000	0.000	0.000	0.000
56	H	55	GLY	0	-0.033	-0.005	17.219	-0.021	-0.021	0.000	0.000	0.000	0.000
57	H	56	THR	0	-0.026	-0.015	18.213	-0.018	-0.018	0.000	0.000	0.000	0.000
58	H	57	ALA	0	0.036	0.011	17.844	0.002	0.002	0.000	0.000	0.000	0.000
59	H	58	ASN	0	-0.050	-0.007	18.928	0.007	0.007	0.000	0.000	0.000	0.000
60	H	59	TYR	0	0.076	0.022	19.642	-0.014	-0.014	0.000	0.000	0.000	0.000
61	H	60	ALA	0	0.031	0.026	21.982	0.007	0.007	0.000	0.000	0.000	0.000
62	H	61	GLN	0	0.044	0.001	23.732	-0.003	-0.003	0.000	0.000	0.000	0.000
63	H	62	LYS	1	0.811	0.898	25.429	0.114	0.114	0.000	0.000	0.000	0.000
64	H	63	PHE	0	-0.024	-0.018	22.655	-0.005	-0.005	0.000	0.000	0.000	0.000
65	H	64	GLN	0	0.020	0.018	25.901	0.000	0.000	0.000	0.000	0.000	0.000
66	H	65	GLY	0	0.009	0.010	26.760	0.001	0.001	0.000	0.000	0.000	0.000
67	H	66	ARG	1	0.756	0.854	27.295	0.089	0.089	0.000	0.000	0.000	0.000
68	H	67	VAL	0	-0.013	-0.002	21.279	-0.008	-0.008	0.000	0.000	0.000	0.000
69	H	68	THR	0	-0.020	-0.010	21.442	0.015	0.015	0.000	0.000	0.000	0.000
70	H	69	ILE	0	-0.023	0.000	15.654	-0.018	-0.018	0.000	0.000	0.000	0.000
71	H	70	THR	0	0.003	0.000	16.837	0.017	0.017	0.000	0.000	0.000	0.000
72	H	71	ALA	0	0.012	-0.007	12.996	-0.022	-0.022	0.000	0.000	0.000	0.000
73	H	72	ASP	-1	-0.785	-0.834	13.781	0.148	0.148	0.000	0.000	0.000	0.000
74	H	73	GLU	-1	-0.827	-0.934	12.137	0.363	0.363	0.000	0.000	0.000	0.000
75	H	74	SER	0	-0.102	-0.062	12.643	0.057	0.057	0.000	0.000	0.000	0.000
76	H	75	THR	0	-0.054	-0.055	13.572	-0.003	-0.003	0.000	0.000	0.000	0.000
77	H	76	SER	0	-0.036	-0.015	8.148	0.033	0.033	0.000	0.000	0.000	0.000
78	H	77	THR	0	-0.033	-0.019	8.940	-0.081	-0.081	0.000	0.000	0.000	0.000
79	H	78	ALA	0	0.017	0.014	10.901	0.037	0.037	0.000	0.000	0.000	0.000
80	H	79	TYR	0	-0.020	-0.033	12.493	-0.074	-0.074	0.000	0.000	0.000	0.000
81	H	80	MET	0	-0.019	0.013	15.526	0.021	0.021	0.000	0.000	0.000	0.000
82	H	81	GLU	-1	-0.852	-0.916	17.835	-0.067	-0.067	0.000	0.000	0.000	0.000
83	H	82	LEU	0	0.010	0.008	21.522	0.008	0.008	0.000	0.000	0.000	0.000
84	H	82	SER	0	-0.014	-0.024	23.967	0.001	0.001	0.000	0.000	0.000	0.000
85	H	82	SER	0	0.008	-0.006	27.751	-0.001	-0.001	0.000	0.000	0.000	0.000
86	H	82	LEU	0	-0.044	-0.009	25.323	-0.002	-0.002	0.000	0.000	0.000	0.000
87	H	83	ARG	1	0.983	0.994	29.082	0.079	0.079	0.000	0.000	0.000	0.000
88	H	84	SER	0	0.052	0.016	29.307	-0.007	-0.007	0.000	0.000	0.000	0.000
89	H	85	GLU	-1	-0.870	-0.931	29.237	-0.101	-0.101	0.000	0.000	0.000	0.000
90	H	86	ASP	-1	-0.773	-0.843	25.375	-0.112	-0.112	0.000	0.000	0.000	0.000
91	H	87	THR	0	-0.016	0.004	24.469	-0.012	-0.012	0.000	0.000	0.000	0.000
92	H	88	ALA	0	-0.005	0.000	21.346	0.002	0.002	0.000	0.000	0.000	0.000
93	H	89	VAL	0	-0.001	0.006	16.377	0.002	0.002	0.000	0.000	0.000	0.000
94	H	90	TYR	0	-0.022	-0.038	16.786	0.011	0.011	0.000	0.000	0.000	0.000
95	H	91	TYR	0	0.013	-0.012	11.896	-0.032	-0.032	0.000	0.000	0.000	0.000
96	H	93	ALA	0	0.025	-0.006	8.122	-0.140	-0.140	0.000	0.000	0.000	0.000
97	H	94	ARG	1	0.812	0.897	3.034	-2.723	-0.705	1.093	-0.826	-2.285	-0.008
98	H	95	GLY	0	0.040	0.009	6.474	-0.167	-0.167	0.000	0.000	0.000	0.000
99	H	96	PRO	0	-0.012	0.023	7.768	0.100	0.100	0.000	0.000	0.000	0.000
100	H	97	GLU	-1	-0.836	-0.941	9.907	0.137	0.137	0.000	0.000	0.000	0.000
101	H	98	TYR	0	-0.103	-0.063	13.514	0.015	0.015	0.000	0.000	0.000	0.000
102	H	99	TYR	0	-0.003	-0.005	16.942	-0.006	-0.006	0.000	0.000	0.000	0.000
103	H	100	ASP	-1	-0.790	-0.886	20.050	0.021	0.021	0.000	0.000	0.000	0.000
104	H	100	TYR	0	0.014	-0.018	22.638	0.001	0.001	0.000	0.000	0.000	0.000
105	H	100	VAL	0	-0.040	-0.010	26.019	-0.002	-0.002	0.000	0.000	0.000	0.000
106	H	100	TRP	0	-0.042	-0.031	22.995	-0.006	-0.006	0.000	0.000	0.000	0.000
107	H	100	GLY	0	0.001	0.023	26.158	0.001	0.001	0.000	0.000	0.000	0.000
108	H	100	SER	0	-0.029	-0.017	21.030	0.011	0.011	0.000	0.000	0.000	0.000
109	H	100	TYR	0	0.031	0.021	16.221	-0.009	-0.009	0.000	0.000	0.000	0.000
110	H	100	ARG	1	0.832	0.922	17.675	-0.021	-0.021	0.000	0.000	0.000	0.000
111	H	100	TYR	0	0.037	-0.005	13.585	0.010	0.010	0.000	0.000	0.000	0.000
112	H	100	ASN	0	-0.016	-0.005	13.082	-0.025	-0.025	0.000	0.000	0.000	0.000
113	H	100	TYR	0	-0.027	0.002	9.585	0.003	0.003	0.000	0.000	0.000	0.000
114	H	100	PHE	0	0.002	-0.021	9.103	0.027	0.027	0.000	0.000	0.000	0.000
115	H	101	ASP	-1	-0.815	-0.901	4.922	-1.088	-0.936	-0.001	-0.007	-0.143	0.000
116	H	102	TYR	0	-0.014	0.006	2.773	-4.608	-1.898	3.771	-1.662	-4.820	-0.020
117	H	103	TRP	0	0.015	-0.008	5.099	0.357	0.429	-0.001	-0.001	-0.069	0.000
118	H	104	GLY	0	0.031	0.016	6.721	-0.289	-0.289	0.000	0.000	0.000	0.000
119	H	105	GLN	0	-0.033	-0.017	8.373	-0.021	-0.021	0.000	0.000	0.000	0.000
120	H	106	GLY	0	0.008	0.014	11.279	0.078	0.078	0.000	0.000	0.000	0.000
121	H	107	THR	0	-0.068	-0.047	13.825	-0.004	-0.004	0.000	0.000	0.000	0.000
122	H	108	LEU	0	-0.036	-0.005	16.788	0.022	0.022	0.000	0.000	0.000	0.000
123	H	109	VAL	0	-0.007	-0.002	20.204	0.009	0.009	0.000	0.000	0.000	0.000
124	H	110	THR	0	0.012	-0.001	22.747	0.002	0.002	0.000	0.000	0.000	0.000
125	H	111	VAL	0	-0.012	-0.001	26.422	0.006	0.006	0.000	0.000	0.000	0.000
126	H	112	SER	0	0.012	-0.002	29.193	0.005	0.005	0.000	0.000	0.000	0.000
127	H	113	SER	0	0.049	0.018	32.625	0.000	0.000	0.000	0.000	0.000	0.000
128	H	114	GLY	0	0.030	0.033	35.293	0.004	0.004	0.000	0.000	0.000	0.000
129	H	115	SER	0	-0.004	-0.024	33.686	-0.002	-0.002	0.000	0.000	0.000	0.000
130	H	116	ALA	0	-0.013	0.007	30.461	-0.002	-0.002	0.000	0.000	0.000	0.000
131	H	117	SER	0	-0.023	-0.007	32.174	0.008	0.008	0.000	0.000	0.000	0.000
132	H	118	ALA	0	0.030	0.006	31.871	-0.011	-0.011	0.000	0.000	0.000	0.000
133	H	119	PRO	0	-0.035	-0.002	29.950	0.003	0.003	0.000	0.000	0.000	0.000
134	H	120	THR	0	0.024	0.008	33.093	0.004	0.004	0.000	0.000	0.000	0.000
135	H	121	LEU	0	0.005	0.002	31.792	-0.002	-0.002	0.000	0.000	0.000	0.000
136	H	122	PHE	0	-0.009	-0.014	35.812	0.008	0.008	0.000	0.000	0.000	0.000
137	H	123	PRO	0	0.007	0.013	37.599	-0.006	-0.006	0.000	0.000	0.000	0.000
138	H	124	LEU	0	-0.037	-0.015	36.669	0.005	0.005	0.000	0.000	0.000	0.000
139	H	125	ALA	0	0.031	0.009	39.467	-0.004	-0.004	0.000	0.000	0.000	0.000
140	H	126	PRO	0	0.017	0.029	39.677	0.002	0.002	0.000	0.000	0.000	0.000
141	H	127	SER	0	0.021	-0.004	41.855	0.006	0.006	0.000	0.000	0.000	0.000
142	H	128	SER	0	0.037	0.012	45.241	-0.002	-0.002	0.000	0.000	0.000	0.000
143	H	129	LYS	1	0.912	0.950	46.754	0.068	0.068	0.000	0.000	0.000	0.000
144	H	130	SER	0	-0.024	-0.008	41.186	0.000	0.000	0.000	0.000	0.000	0.000
145	H	133	THR	0	-0.012	0.001	41.654	-0.004	-0.004	0.000	0.000	0.000	0.000
146	H	134	SER	0	-0.008	-0.014	42.516	0.004	0.004	0.000	0.000	0.000	0.000
147	H	135	GLY	0	0.055	0.033	42.674	-0.003	-0.003	0.000	0.000	0.000	0.000
148	H	136	GLY	0	0.013	0.004	42.036	0.001	0.001	0.000	0.000	0.000	0.000
149	H	137	THR	0	-0.022	0.004	37.302	-0.003	-0.003	0.000	0.000	0.000	0.000
150	H	138	ALA	0	0.010	-0.005	38.724	0.006	0.006	0.000	0.000	0.000	0.000
151	H	139	ALA	0	0.005	0.022	37.053	-0.007	-0.007	0.000	0.000	0.000	0.000
152	H	140	LEU	0	0.003	0.019	34.423	0.009	0.009	0.000	0.000	0.000	0.000
153	H	141	GLY	0	0.051	0.003	34.648	-0.009	-0.009	0.000	0.000	0.000	0.000
154	H	142	CYS	0	-0.056	0.006	30.538	-0.007	-0.007	0.000	0.000	0.000	0.000
155	H	143	LEU	0	0.027	0.036	33.658	-0.008	-0.008	0.000	0.000	0.000	0.000
156	H	144	VAL	0	-0.011	-0.018	30.100	0.003	0.003	0.000	0.000	0.000	0.000
157	H	145	LYS	1	0.856	0.891	33.228	0.094	0.094	0.000	0.000	0.000	0.000
158	H	146	ASP	-1	-0.753	-0.856	35.320	-0.100	-0.100	0.000	0.000	0.000	0.000
159	H	147	TYR	0	-0.015	-0.006	28.280	0.007	0.007	0.000	0.000	0.000	0.000
160	H	148	PHE	0	0.020	0.005	31.191	-0.001	-0.001	0.000	0.000	0.000	0.000
161	H	149	PRO	0	0.007	0.014	26.949	0.004	0.004	0.000	0.000	0.000	0.000
162	H	150	GLU	-1	-0.747	-0.863	25.208	-0.212	-0.212	0.000	0.000	0.000	0.000
163	H	151	PRO	0	-0.018	-0.007	21.009	0.005	0.005	0.000	0.000	0.000	0.000
164	H	152	VAL	0	-0.035	-0.022	24.132	0.008	0.008	0.000	0.000	0.000	0.000
165	H	153	THR	0	-0.023	-0.003	20.063	-0.021	-0.021	0.000	0.000	0.000	0.000
166	H	154	VAL	0	-0.006	-0.017	23.258	0.017	0.017	0.000	0.000	0.000	0.000
167	H	156	SER	0	-0.011	-0.007	23.579	-0.025	-0.025	0.000	0.000	0.000	0.000
168	H	157	TRP	0	0.024	0.009	25.578	0.026	0.026	0.000	0.000	0.000	0.000
169	H	162	ASN	0	-0.005	-0.016	26.466	-0.011	-0.011	0.000	0.000	0.000	0.000
170	H	163	SER	0	-0.014	-0.016	24.943	0.003	0.003	0.000	0.000	0.000	0.000
171	H	164	GLY	0	0.009	0.012	22.074	-0.019	-0.019	0.000	0.000	0.000	0.000
172	H	165	ALA	0	-0.042	-0.012	22.803	-0.012	-0.012	0.000	0.000	0.000	0.000
173	H	166	LEU	0	-0.033	-0.009	24.980	0.012	0.012	0.000	0.000	0.000	0.000
174	H	167	THR	0	0.021	0.000	21.622	-0.001	-0.001	0.000	0.000	0.000	0.000
175	H	168	SER	0	0.029	0.008	24.898	-0.001	-0.001	0.000	0.000	0.000	0.000
176	H	169	GLY	0	0.048	0.019	26.813	0.009	0.009	0.000	0.000	0.000	0.000
177	H	171	VAL	0	-0.047	-0.013	26.557	0.011	0.011	0.000	0.000	0.000	0.000
178	H	172	HIS	0	-0.001	0.009	27.735	-0.014	-0.014	0.000	0.000	0.000	0.000
179	H	173	THR	0	0.000	-0.010	26.270	0.017	0.017	0.000	0.000	0.000	0.000
180	H	174	PHE	0	-0.009	0.012	27.517	-0.010	-0.010	0.000	0.000	0.000	0.000
181	H	175	PRO	0	0.033	0.001	27.619	-0.005	-0.005	0.000	0.000	0.000	0.000
182	H	176	ALA	0	-0.018	0.008	28.263	0.012	0.012	0.000	0.000	0.000	0.000
183	H	177	VAL	0	-0.005	-0.008	30.151	0.001	0.001	0.000	0.000	0.000	0.000
184	H	178	LEU	0	-0.042	-0.015	33.048	0.002	0.002	0.000	0.000	0.000	0.000
185	H	179	GLN	0	-0.021	-0.023	34.532	0.008	0.008	0.000	0.000	0.000	0.000
186	H	180	SER	0	0.029	0.002	38.143	-0.001	-0.001	0.000	0.000	0.000	0.000
187	H	182	SER	0	-0.007	-0.001	39.620	0.002	0.002	0.000	0.000	0.000	0.000
188	H	183	GLY	0	0.023	0.017	37.525	0.002	0.002	0.000	0.000	0.000	0.000
189	H	184	LEU	0	-0.049	-0.016	34.968	-0.005	-0.005	0.000	0.000	0.000	0.000
190	H	185	TYR	0	0.015	0.005	29.551	0.003	0.003	0.000	0.000	0.000	0.000
191	H	186	SER	0	-0.015	-0.007	33.276	0.006	0.006	0.000	0.000	0.000	0.000
192	H	187	LEU	0	0.013	0.029	27.724	-0.002	-0.002	0.000	0.000	0.000	0.000
193	H	188	SER	0	-0.009	-0.026	32.008	0.013	0.013	0.000	0.000	0.000	0.000
194	H	189	SER	0	-0.006	0.004	28.726	-0.008	-0.008	0.000	0.000	0.000	0.000
195	H	190	VAL	0	0.008	-0.016	31.142	0.013	0.013	0.000	0.000	0.000	0.000
196	H	191	VAL	0	0.020	0.011	30.483	-0.012	-0.012	0.000	0.000	0.000	0.000
197	H	192	THR	0	-0.020	-0.003	32.512	0.010	0.010	0.000	0.000	0.000	0.000
198	H	193	VAL	0	0.015	0.007	33.097	-0.007	-0.007	0.000	0.000	0.000	0.000
199	H	194	PRO	0	0.072	0.028	34.701	0.006	0.006	0.000	0.000	0.000	0.000
200	H	195	SER	0	-0.025	-0.001	37.954	0.000	0.000	0.000	0.000	0.000	0.000
201	H	196	SER	0	0.023	0.003	40.892	0.001	0.001	0.000	0.000	0.000	0.000
202	H	197	SER	0	-0.022	-0.014	37.163	0.001	0.001	0.000	0.000	0.000	0.000
203	H	198	LEU	0	0.005	-0.008	39.063	-0.001	-0.001	0.000	0.000	0.000	0.000
204	H	199	GLY	0	-0.005	0.009	40.910	0.001	0.001	0.000	0.000	0.000	0.000
205	H	200	THR	0	-0.036	-0.019	39.954	0.002	0.002	0.000	0.000	0.000	0.000
206	H	203	GLN	0	-0.040	-0.016	33.070	0.000	0.000	0.000	0.000	0.000	0.000
207	H	205	THR	0	0.003	0.006	34.603	0.001	0.001	0.000	0.000	0.000	0.000
208	H	206	TYR	0	0.027	0.001	32.687	-0.011	-0.011	0.000	0.000	0.000	0.000
209	H	207	ILE	0	0.004	-0.012	31.350	0.008	0.008	0.000	0.000	0.000	0.000
210	H	209	ASN	0	0.056	0.019	26.646	-0.002	-0.002	0.000	0.000	0.000	0.000
211	H	210	VAL	0	0.007	0.005	27.145	-0.015	-0.015	0.000	0.000	0.000	0.000
212	H	211	ASN	0	-0.010	-0.002	21.868	0.026	0.026	0.000	0.000	0.000	0.000
213	H	212	HIS	1	0.837	0.885	25.033	0.153	0.153	0.000	0.000	0.000	0.000
214	H	213	LYS	1	0.934	0.973	21.088	0.197	0.197	0.000	0.000	0.000	0.000
215	H	214	PRO	0	0.003	0.006	23.886	0.012	0.012	0.000	0.000	0.000	0.000
216	H	215	SER	0	0.020	0.005	26.190	0.009	0.009	0.000	0.000	0.000	0.000
217	H	216	ASN	0	-0.047	-0.025	25.981	-0.004	-0.004	0.000	0.000	0.000	0.000
218	H	217	THR	0	0.034	0.041	27.567	0.007	0.007	0.000	0.000	0.000	0.000
219	H	218	LYS	1	0.908	0.941	23.182	0.199	0.199	0.000	0.000	0.000	0.000
220	H	219	VAL	0	-0.008	-0.001	28.919	0.013	0.013	0.000	0.000	0.000	0.000
221	H	220	ASP	-1	-0.812	-0.891	29.825	-0.172	-0.172	0.000	0.000	0.000	0.000
222	H	221	LYS	1	0.865	0.917	32.343	0.114	0.114	0.000	0.000	0.000	0.000
223	H	222	LYS	1	0.878	0.946	34.602	0.083	0.083	0.000	0.000	0.000	0.000
224	H	225	VAL	0	-0.053	-0.025	35.672	0.004	0.004	0.000	0.000	0.000	0.000
225	H	226	GLU	-1	-0.829	-0.914	38.006	-0.086	-0.086	0.000	0.000	0.000	0.000
226	H	227	PRO	0	0.031	0.005	40.983	0.000	0.000	0.000	0.000	0.000	0.000
227	H	228	LYS	1	0.850	0.914	43.600	0.067	0.067	0.000	0.000	0.000	0.000
228	H	229	SER	0	0.039	0.030	46.547	0.003	0.003	0.000	0.000	0.000	0.000
229	H	230	CYS	0	0.023	0.026	49.360	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:2:VAL)