FMO DATABASE

FMODB ID: 85J8Y

Calculation Name: 5H4U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5H4U

Chain ID: A

ChEMBL ID:

UniProt ID: D3GDK4

Base Structure: X-ray

Registration Date: 2023-06-21

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	201
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2311666.201761
FMO2-HF: Nuclear repulsion	2230084.391175
FMO2-HF: Total energy	-81581.810586
FMO2-MP2: Total energy	-81806.577241

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(A:1:LEU)

Summations of interaction energy for fragment #1(A:1:LEU)

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.
-6.607	-0.263	2.658	-3.506	-5.495	-0.017

Interaction energy analysis for fragmet #1(A:1:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : 0.013

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	A	3	SER	0	-0.017	-0.014	3.322	-1.829	0.920	0.041	-1.431	-1.359	0.002
4	A	4	GLY	0	0.034	0.030	5.433	0.152	0.152	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.002	-0.007	9.242	0.096	0.096	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.027	0.008	12.584	-0.038	-0.038	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.006	0.012	14.704	0.027	0.027	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.051	-0.048	16.016	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.004	-0.017	18.567	0.020	0.020	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.731	0.859	21.100	0.123	0.123	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.037	-0.006	20.955	0.006	0.006	0.000	0.000	0.000	0.000
12	A	12	TRP	0	0.025	-0.015	23.614	0.003	0.003	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.762	-0.890	25.870	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	14	CYS	0	-0.095	-0.030	27.295	0.007	0.007	0.000	0.000	0.000	0.000
15	A	15	CYS	0	-0.101	-0.034	26.095	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.837	0.925	24.863	-0.096	-0.096	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.026	0.006	20.281	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.001	-0.032	18.268	0.019	0.019	0.000	0.000	0.000	0.000
19	A	19	CYS	0	0.019	-0.001	9.766	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.043	-0.020	18.380	0.024	0.024	0.000	0.000	0.000	0.000
21	A	21	TRP	0	0.002	0.003	21.493	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.031	0.008	20.929	0.022	0.022	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.004	-0.011	20.210	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.793	0.895	16.983	-0.094	-0.094	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.016	0.004	12.940	0.020	0.020	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.003	0.013	13.536	-0.051	-0.051	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.020	-0.027	13.817	0.103	0.103	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.004	0.000	15.938	-0.027	-0.027	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.892	0.942	18.381	-0.224	-0.224	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.034	0.016	18.518	0.023	0.023	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.021	-0.009	17.336	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.807	0.891	19.845	-0.096	-0.096	0.000	0.000	0.000	0.000
33	A	33	THR	0	0.048	0.024	23.129	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	34	CYS	0	-0.117	-0.040	25.123	0.008	0.008	0.000	0.000	0.000	0.000
35	A	35	LYS	1	1.016	1.010	29.417	-0.051	-0.051	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.064	0.034	32.426	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	ASN	0	0.039	0.018	33.723	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.072	0.046	30.252	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.024	0.012	29.355	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.021	-0.011	30.709	0.005	0.005	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.053	0.015	27.470	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.066	-0.007	28.716	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.752	-0.862	28.438	0.128	0.128	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.047	-0.021	24.644	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.016	-0.025	26.155	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.052	-0.027	28.608	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	47	GLN	0	0.098	0.050	29.416	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.064	0.016	28.361	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.034	0.019	30.091	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	51	ASN	0	-0.046	-0.025	28.519	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.024	0.014	32.935	0.003	0.003	0.000	0.000	0.000	0.000
52	A	53	GLY	0	-0.024	-0.002	33.810	0.003	0.003	0.000	0.000	0.000	0.000
53	A	54	SER	0	0.002	-0.009	33.517	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.070	-0.024	28.299	0.001	0.001	0.000	0.000	0.000	0.000
55	A	56	TYR	0	0.026	-0.003	28.670	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.030	0.029	23.615	0.012	0.012	0.000	0.000	0.000	0.000
57	A	59	ASN	0	0.000	-0.044	25.724	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	60	ASP	-1	-0.861	-0.926	24.240	0.062	0.062	0.000	0.000	0.000	0.000
59	A	61	GLN	0	-0.077	-0.053	20.574	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	62	GLN	0	-0.003	-0.005	21.936	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	63	PRO	0	-0.011	0.008	20.624	0.008	0.008	0.000	0.000	0.000	0.000
62	A	64	PHE	0	-0.032	-0.031	18.313	0.008	0.008	0.000	0.000	0.000	0.000
63	A	65	THR	0	0.012	0.007	20.468	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	66	GLN	0	-0.024	-0.011	17.610	0.030	0.030	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.037	0.023	19.833	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	68	ASN	0	0.014	-0.008	20.871	0.008	0.008	0.000	0.000	0.000	0.000
67	A	69	VAL	0	-0.020	0.017	14.976	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.060	0.030	17.810	0.028	0.028	0.000	0.000	0.000	0.000
69	A	71	TYR	0	-0.022	-0.025	14.310	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	72	GLY	0	0.060	0.023	16.172	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	73	PHE	0	-0.033	-0.005	15.878	0.014	0.014	0.000	0.000	0.000	0.000
72	A	74	ALA	0	0.018	0.010	14.893	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	75	ALA	0	0.019	0.025	16.150	0.039	0.039	0.000	0.000	0.000	0.000
74	A	76	ALA	0	-0.017	-0.017	13.026	-0.040	-0.040	0.000	0.000	0.000	0.000
75	A	77	SER	0	0.008	-0.002	14.741	0.050	0.050	0.000	0.000	0.000	0.000
76	A	78	ILE	0	0.001	0.004	8.567	-0.061	-0.061	0.000	0.000	0.000	0.000
77	A	79	SER	0	0.016	-0.006	10.177	-0.051	-0.051	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.041	0.036	12.050	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	81	GLN	0	-0.030	-0.011	6.054	0.381	0.381	0.000	0.000	0.000	0.000
80	A	82	PRO	0	0.035	0.025	10.262	0.014	0.014	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.644	-0.804	11.374	0.159	0.159	0.000	0.000	0.000	0.000
82	A	84	SER	0	0.031	0.018	12.561	0.052	0.052	0.000	0.000	0.000	0.000
83	A	85	GLN	0	-0.069	-0.034	6.155	0.391	0.391	0.000	0.000	0.000	0.000
84	A	86	THR	0	0.037	0.021	7.639	0.182	0.182	0.000	0.000	0.000	0.000
85	A	88	CYS	0	-0.046	0.010	11.750	0.143	0.143	0.000	0.000	0.000	0.000
86	A	89	ALA	0	0.022	0.026	6.856	0.112	0.112	0.000	0.000	0.000	0.000
87	A	90	CYS	0	-0.067	-0.024	6.677	-0.312	-0.312	0.000	0.000	0.000	0.000
88	A	91	TYR	0	0.080	0.027	5.981	0.101	0.101	0.000	0.000	0.000	0.000
89	A	92	GLU	-1	-0.868	-0.887	7.399	-0.390	-0.390	0.000	0.000	0.000	0.000
90	A	93	MET	0	0.025	0.001	8.948	-0.213	-0.213	0.000	0.000	0.000	0.000
91	A	94	THR	0	-0.033	-0.014	11.643	0.056	0.056	0.000	0.000	0.000	0.000
92	A	95	PHE	0	0.053	0.025	14.421	-0.041	-0.041	0.000	0.000	0.000	0.000
93	A	96	THR	0	-0.026	-0.026	16.688	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	97	ASN	0	0.064	0.035	19.018	0.003	0.003	0.000	0.000	0.000	0.000
95	A	98	THR	0	0.052	0.036	22.528	0.018	0.018	0.000	0.000	0.000	0.000
96	A	99	ALA	0	0.063	0.025	24.453	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	100	ILE	0	-0.031	0.003	21.069	0.009	0.009	0.000	0.000	0.000	0.000
98	A	101	SER	0	-0.040	-0.013	20.436	-0.031	-0.031	0.000	0.000	0.000	0.000
99	A	102	GLY	0	0.015	0.009	18.421	0.021	0.021	0.000	0.000	0.000	0.000
100	A	103	GLN	0	-0.021	-0.012	17.843	0.001	0.001	0.000	0.000	0.000	0.000
101	A	104	LYS	1	0.851	0.899	10.645	0.415	0.415	0.000	0.000	0.000	0.000
102	A	105	MET	0	-0.022	-0.005	14.305	0.050	0.050	0.000	0.000	0.000	0.000
103	A	106	ILE	0	-0.016	-0.008	10.120	-0.066	-0.066	0.000	0.000	0.000	0.000
104	A	107	VAL	0	0.024	0.009	11.509	0.051	0.051	0.000	0.000	0.000	0.000
105	A	108	GLN	0	-0.011	-0.013	11.017	-0.049	-0.049	0.000	0.000	0.000	0.000
106	A	109	VAL	0	0.006	0.009	11.135	-0.028	-0.028	0.000	0.000	0.000	0.000
107	A	110	THR	0	-0.012	-0.024	13.271	0.068	0.068	0.000	0.000	0.000	0.000
108	A	111	ASN	0	0.044	0.013	16.557	0.035	0.035	0.000	0.000	0.000	0.000
109	A	112	THR	0	-0.004	-0.003	16.448	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	113	GLY	0	0.014	0.009	17.307	0.007	0.007	0.000	0.000	0.000	0.000
111	A	114	SER	0	-0.004	-0.011	19.258	0.019	0.019	0.000	0.000	0.000	0.000
112	A	115	ASP	-1	-0.932	-0.948	18.452	-0.194	-0.194	0.000	0.000	0.000	0.000
113	A	116	LEU	0	0.013	0.002	18.688	0.012	0.012	0.000	0.000	0.000	0.000
114	A	117	ASN	0	0.025	0.015	17.940	-0.062	-0.062	0.000	0.000	0.000	0.000
115	A	118	GLY	0	0.009	0.022	16.013	0.009	0.009	0.000	0.000	0.000	0.000
116	A	119	ASN	0	-0.042	-0.042	11.533	-0.034	-0.034	0.000	0.000	0.000	0.000
117	A	120	HIS	0	0.014	0.004	14.206	0.012	0.012	0.000	0.000	0.000	0.000
118	A	121	PHE	0	-0.012	-0.016	9.918	0.016	0.016	0.000	0.000	0.000	0.000
119	A	122	ASP	-1	-0.826	-0.879	16.199	-0.168	-0.168	0.000	0.000	0.000	0.000
120	A	123	LEU	0	-0.008	-0.018	16.851	0.026	0.026	0.000	0.000	0.000	0.000
121	A	124	MET	0	-0.022	-0.010	19.578	0.017	0.017	0.000	0.000	0.000	0.000
122	A	125	ILE	0	-0.005	-0.012	21.728	0.003	0.003	0.000	0.000	0.000	0.000
123	A	126	PRO	0	-0.025	-0.002	24.561	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	127	GLY	0	0.044	0.019	28.112	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	128	GLY	0	-0.011	-0.009	27.085	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	129	GLY	0	0.048	0.029	28.170	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	130	VAL	0	-0.081	-0.040	28.389	0.003	0.003	0.000	0.000	0.000	0.000
128	A	131	GLY	0	0.043	0.020	27.637	0.002	0.002	0.000	0.000	0.000	0.000
129	A	132	ILE	0	0.035	0.023	25.871	0.006	0.006	0.000	0.000	0.000	0.000
130	A	133	PHE	0	-0.003	0.006	25.263	0.007	0.007	0.000	0.000	0.000	0.000
131	A	134	ASN	0	-0.028	-0.049	30.180	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	135	GLY	0	0.076	0.038	30.925	0.004	0.004	0.000	0.000	0.000	0.000
133	A	137	GLN	0	0.016	0.029	33.397	0.002	0.002	0.000	0.000	0.000	0.000
134	A	138	SER	0	0.015	0.006	35.141	0.002	0.002	0.000	0.000	0.000	0.000
135	A	139	GLN	0	-0.069	-0.027	30.272	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	140	TRP	0	-0.048	-0.050	31.646	0.002	0.002	0.000	0.000	0.000	0.000
137	A	141	GLY	0	0.029	0.032	37.119	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	142	ALA	0	-0.045	-0.009	36.033	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	143	PRO	0	0.048	0.016	37.640	0.002	0.002	0.000	0.000	0.000	0.000
140	A	144	SER	0	0.049	0.016	37.381	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	145	ASN	0	-0.048	-0.033	36.568	0.003	0.003	0.000	0.000	0.000	0.000
142	A	146	GLY	0	0.047	0.020	33.921	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	147	TRP	0	-0.017	-0.034	30.877	0.000	0.000	0.000	0.000	0.000	0.000
144	A	148	GLY	0	0.018	0.015	34.093	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	149	GLN	0	0.023	0.011	33.930	0.005	0.005	0.000	0.000	0.000	0.000
146	A	150	ARG	1	0.875	0.935	32.263	0.041	0.041	0.000	0.000	0.000	0.000
147	A	151	TYR	0	0.028	0.016	27.812	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	152	GLY	0	0.041	0.027	29.013	0.000	0.000	0.000	0.000	0.000	0.000
149	A	153	GLY	0	0.038	0.020	29.984	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	154	ILE	0	-0.038	-0.013	32.018	0.001	0.001	0.000	0.000	0.000	0.000
151	A	155	SER	0	0.002	-0.001	33.156	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	156	SER	0	-0.037	-0.037	34.594	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	157	GLN	0	-0.004	-0.015	34.098	0.003	0.003	0.000	0.000	0.000	0.000
154	A	158	SER	0	0.038	0.018	35.109	0.003	0.003	0.000	0.000	0.000	0.000
155	A	159	GLU	-1	-0.722	-0.853	36.641	-0.055	-0.055	0.000	0.000	0.000	0.000
156	A	160	CYS	0	-0.071	-0.011	26.898	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	161	ASN	0	-0.074	-0.049	35.401	0.007	0.007	0.000	0.000	0.000	0.000
158	A	162	GLN	0	0.010	0.003	38.126	0.004	0.004	0.000	0.000	0.000	0.000
159	A	163	LEU	0	-0.007	0.009	31.833	0.001	0.001	0.000	0.000	0.000	0.000
160	A	164	PRO	0	0.039	0.025	34.047	0.002	0.002	0.000	0.000	0.000	0.000
161	A	165	THR	0	0.043	0.014	34.360	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	166	SER	0	-0.021	-0.009	32.214	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	167	LEU	0	0.006	0.010	28.601	0.002	0.002	0.000	0.000	0.000	0.000
164	A	168	ARG	1	0.882	0.946	30.294	0.015	0.015	0.000	0.000	0.000	0.000
165	A	169	ALA	0	0.017	0.030	28.476	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	170	GLY	0	0.061	0.011	26.086	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	172	ASN	0	0.023	-0.011	29.676	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	173	TRP	0	-0.019	-0.008	20.266	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	174	ARG	1	0.800	0.887	25.987	0.079	0.079	0.000	0.000	0.000	0.000
170	A	175	PHE	0	0.018	-0.003	26.990	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	176	GLY	0	0.021	0.024	28.876	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	177	TRP	0	-0.030	-0.022	18.511	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	178	PHE	0	-0.002	-0.006	20.570	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	179	LYS	1	0.858	0.923	24.553	0.147	0.147	0.000	0.000	0.000	0.000
175	A	180	ASN	0	0.014	0.018	27.916	0.000	0.000	0.000	0.000	0.000	0.000
176	A	181	ALA	0	-0.021	0.009	23.981	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	182	ASP	-1	-0.832	-0.912	25.667	-0.141	-0.141	0.000	0.000	0.000	0.000
178	A	183	ASN	0	-0.021	-0.022	22.664	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	184	PRO	0	-0.016	0.022	20.041	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	185	SER	0	0.018	0.009	18.268	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	186	MET	0	-0.074	-0.024	12.428	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	187	LYS	1	0.960	0.988	11.406	0.662	0.662	0.000	0.000	0.000	0.000
183	A	188	PHE	0	0.006	-0.016	7.744	0.068	0.068	0.000	0.000	0.000	0.000
184	A	189	THR	0	-0.014	-0.023	3.329	-0.813	-0.436	0.023	-0.068	-0.331	0.000
185	A	190	GLN	0	0.030	0.035	2.357	-2.014	0.140	0.987	-1.050	-2.091	-0.006
186	A	191	VAL	0	-0.010	-0.011	2.552	-1.570	-0.576	1.608	-0.956	-1.646	-0.013
187	A	192	ARG	1	0.948	0.969	4.368	-0.786	-0.716	-0.001	-0.001	-0.068	0.000
188	A	194	PRO	0	0.048	0.036	9.800	0.031	0.031	0.000	0.000	0.000	0.000
189	A	195	THR	0	0.070	0.010	12.520	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	196	ILE	0	-0.017	0.008	15.785	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	197	LEU	0	-0.005	0.014	12.664	-0.019	-0.019	0.000	0.000	0.000	0.000
192	A	198	THR	0	0.045	0.014	13.432	-0.015	-0.015	0.000	0.000	0.000	0.000
193	A	199	GLN	0	0.010	0.019	16.241	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	200	LYS	1	0.856	0.941	19.192	-0.058	-0.058	0.000	0.000	0.000	0.000
195	A	201	SER	0	0.007	-0.024	15.977	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	202	GLN	0	-0.037	-0.012	19.170	0.013	0.013	0.000	0.000	0.000	0.000
197	A	204	VAL	0	0.025	-0.002	12.665	0.003	0.003	0.000	0.000	0.000	0.000
198	A	205	ARG	1	0.857	0.913	8.251	-1.017	-1.017	0.000	0.000	0.000	0.000
199	A	206	THR	0	0.015	-0.001	11.698	0.090	0.090	0.000	0.000	0.000	0.000
200	A	207	PRO	0	-0.026	0.000	11.336	-0.022	-0.022	0.000	0.000	0.000	0.000
201	A	208	GLY	0	-0.021	0.010	7.412	0.045	0.045	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:LEU)