FMO DATABASE

FMODB ID: Z648N

Calculation Name: 3HP0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HP0

Chain ID: A

ChEMBL ID:

UniProt ID: P40805

Base Structure: X-ray

Registration Date: 2023-09-20

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	250
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3344458.839336
FMO2-HF: Nuclear repulsion	3244303.708384
FMO2-HF: Total energy	-100155.130952
FMO2-MP2: Total energy	-100444.029926

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:5:THR)

Summations of interaction energy for fragment #1(A:5:THR)

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.
-2.396	-0.873	-0.01	-0.765	-0.747	0

Interaction energy analysis for fragmet #1(A:5:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.037

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].
3	A	7	GLN	0	-0.043	-0.031	3.873	-1.774	-0.251	-0.010	-0.765	-0.747
4	A	8	THR	0	-0.056	-0.042	6.603	0.304	0.304	0.000	0.000	0.000
5	A	9	ILE	0	-0.016	-0.001	6.905	0.292	0.292	0.000	0.000	0.000
6	A	10	LYS	1	0.874	0.937	6.251	0.393	0.393	0.000	0.000	0.000
7	A	11	VAL	0	0.008	0.020	6.119	0.478	0.478	0.000	0.000	0.000
8	A	12	ARG	1	0.801	0.898	7.526	0.729	0.729	0.000	0.000	0.000
9	A	13	PHE	0	0.076	0.023	9.069	0.100	0.100	0.000	0.000	0.000
10	A	14	GLN	0	-0.009	-0.020	12.716	0.021	0.021	0.000	0.000	0.000
11	A	15	ALA	0	0.009	0.002	16.204	0.014	0.014	0.000	0.000	0.000
12	A	16	SER	0	-0.009	0.008	17.766	-0.013	-0.013	0.000	0.000	0.000
13	A	17	VAL	0	-0.008	0.003	17.335	0.005	0.005	0.000	0.000	0.000
14	A	18	CYS	0	-0.021	-0.003	11.827	-0.042	-0.042	0.000	0.000	0.000
15	A	19	TYR	0	0.004	0.008	12.670	0.082	0.082	0.000	0.000	0.000
16	A	20	ILE	0	0.052	0.025	10.849	-0.182	-0.182	0.000	0.000	0.000
17	A	21	THR	0	-0.055	-0.024	10.573	0.217	0.217	0.000	0.000	0.000
18	A	22	PHE	0	0.055	0.007	10.487	-0.271	-0.271	0.000	0.000	0.000
19	A	23	HIS	0	0.019	-0.003	8.477	0.060	0.060	0.000	0.000	0.000
20	A	24	ARG	1	0.955	0.969	10.710	0.314	0.314	0.000	0.000	0.000
21	A	25	PRO	0	0.025	0.020	12.495	0.077	0.077	0.000	0.000	0.000
22	A	26	GLU	-1	-0.917	-0.968	14.315	-0.289	-0.289	0.000	0.000	0.000
23	A	27	ALA	0	-0.019	0.003	16.933	0.042	0.042	0.000	0.000	0.000
24	A	28	ASN	0	-0.039	-0.012	18.665	0.003	0.003	0.000	0.000	0.000
25	A	29	ASN	0	-0.055	-0.040	15.380	-0.036	-0.036	0.000	0.000	0.000
26	A	30	THR	0	-0.029	-0.010	17.179	-0.010	-0.010	0.000	0.000	0.000
27	A	31	ILE	0	-0.011	-0.009	16.591	-0.051	-0.051	0.000	0.000	0.000
28	A	32	ASN	0	0.000	-0.010	15.071	-0.009	-0.009	0.000	0.000	0.000
29	A	33	ASP	-1	-0.866	-0.948	15.127	-0.271	-0.271	0.000	0.000	0.000
30	A	34	THR	0	-0.013	-0.010	9.391	0.010	0.010	0.000	0.000	0.000
31	A	35	LEU	0	0.027	0.023	10.709	-0.076	-0.076	0.000	0.000	0.000
32	A	36	ILE	0	0.009	0.005	11.631	-0.090	-0.090	0.000	0.000	0.000
33	A	37	GLU	-1	-0.825	-0.901	8.986	-0.418	-0.418	0.000	0.000	0.000
34	A	38	GLU	-1	-0.729	-0.846	6.436	-1.681	-1.681	0.000	0.000	0.000
35	A	39	CYS	0	-0.036	-0.016	8.272	-0.171	-0.171	0.000	0.000	0.000
36	A	40	LEU	0	0.010	0.005	11.078	0.037	0.037	0.000	0.000	0.000
37	A	41	GLN	0	-0.049	-0.010	5.686	-0.408	-0.408	0.000	0.000	0.000
38	A	42	VAL	0	0.028	0.012	7.290	0.055	0.055	0.000	0.000	0.000
39	A	43	LEU	0	0.013	0.003	9.577	0.128	0.128	0.000	0.000	0.000
40	A	44	ASN	0	0.012	-0.004	12.465	0.104	0.104	0.000	0.000	0.000
41	A	45	GLN	0	-0.020	-0.004	6.181	0.114	0.114	0.000	0.000	0.000
42	A	46	CYS	0	-0.053	-0.012	11.997	0.077	0.077	0.000	0.000	0.000
43	A	47	GLU	-1	-0.800	-0.871	14.712	-0.236	-0.236	0.000	0.000	0.000
44	A	48	THR	0	-0.019	-0.035	16.911	0.023	0.023	0.000	0.000	0.000
45	A	49	SER	0	-0.006	-0.002	14.747	0.034	0.034	0.000	0.000	0.000
46	A	50	THR	0	-0.011	-0.035	17.462	0.008	0.008	0.000	0.000	0.000
47	A	51	VAL	0	-0.033	0.017	15.261	0.021	0.021	0.000	0.000	0.000
48	A	52	THR	0	-0.020	-0.024	18.486	0.005	0.005	0.000	0.000	0.000
49	A	53	VAL	0	-0.028	-0.010	19.849	0.014	0.014	0.000	0.000	0.000
50	A	54	VAL	0	0.028	0.007	14.674	-0.028	-0.028	0.000	0.000	0.000
51	A	55	VAL	0	-0.023	-0.009	16.412	0.040	0.040	0.000	0.000	0.000
52	A	56	LEU	0	0.025	0.017	15.427	-0.090	-0.090	0.000	0.000	0.000
53	A	57	GLU	-1	-0.773	-0.898	15.467	-0.415	-0.415	0.000	0.000	0.000
54	A	58	GLY	0	-0.019	-0.010	14.296	-0.091	-0.091	0.000	0.000	0.000
55	A	59	LEU	0	-0.062	-0.004	15.176	-0.010	-0.010	0.000	0.000	0.000
56	A	60	PRO	0	-0.023	-0.009	17.253	0.035	0.035	0.000	0.000	0.000
57	A	61	GLU	-1	-0.859	-0.942	20.115	-0.293	-0.293	0.000	0.000	0.000
58	A	62	VAL	0	-0.049	-0.020	19.607	0.027	0.027	0.000	0.000	0.000
59	A	63	PHE	0	-0.005	-0.010	18.365	-0.038	-0.038	0.000	0.000	0.000
60	A	64	CYM	-1	-0.749	-0.797	19.104	-0.396	-0.396	0.000	0.000	0.000
61	A	65	PHE	0	0.038	-0.002	20.825	0.035	0.035	0.000	0.000	0.000
62	A	66	GLY	0	-0.010	-0.031	22.390	0.027	0.027	0.000	0.000	0.000
63	A	67	ALA	0	0.036	0.016	21.631	-0.028	-0.028	0.000	0.000	0.000
64	A	68	ASP	-1	-0.812	-0.919	20.627	-0.211	-0.211	0.000	0.000	0.000
65	A	69	PHE	0	0.025	0.006	22.772	0.019	0.019	0.000	0.000	0.000
66	A	70	GLN	0	0.053	0.034	23.787	0.019	0.019	0.000	0.000	0.000
67	A	71	GLU	-1	-0.890	-0.942	18.453	-0.220	-0.220	0.000	0.000	0.000
68	A	72	ILE	0	-0.026	-0.018	22.890	0.019	0.019	0.000	0.000	0.000
69	A	73	TYR	0	-0.025	-0.029	25.753	0.017	0.017	0.000	0.000	0.000
70	A	74	GLN	0	-0.041	-0.033	23.667	0.011	0.011	0.000	0.000	0.000
71	A	75	GLU	-1	-0.783	-0.867	23.421	-0.067	-0.067	0.000	0.000	0.000
72	A	76	MET	0	-0.003	0.005	25.996	0.011	0.011	0.000	0.000	0.000
73	A	77	LYS	1	0.845	0.932	28.700	0.064	0.064	0.000	0.000	0.000
74	A	78	ARG	1	0.827	0.903	21.784	0.070	0.070	0.000	0.000	0.000
75	A	79	GLY	0	-0.014	-0.014	28.113	0.009	0.009	0.000	0.000	0.000
76	A	80	ARG	1	0.829	0.925	22.743	0.116	0.116	0.000	0.000	0.000
77	A	81	LYS	1	0.957	0.971	28.970	0.031	0.031	0.000	0.000	0.000
78	A	82	GLN	0	0.001	0.002	28.567	0.009	0.009	0.000	0.000	0.000
79	A	83	ALA	0	0.005	0.010	27.937	-0.002	-0.002	0.000	0.000	0.000
80	A	84	SER	0	-0.019	0.002	21.491	0.011	0.011	0.000	0.000	0.000
81	A	85	SER	0	0.041	0.015	22.822	-0.006	-0.006	0.000	0.000	0.000
82	A	86	GLN	0	0.004	-0.011	21.689	-0.030	-0.030	0.000	0.000	0.000
83	A	87	GLU	-1	-0.839	-0.912	22.404	-0.148	-0.148	0.000	0.000	0.000
84	A	88	PRO	0	0.036	0.009	17.354	-0.011	-0.011	0.000	0.000	0.000
85	A	89	LEU	0	0.016	0.017	17.997	-0.033	-0.033	0.000	0.000	0.000
86	A	90	TYR	0	-0.001	-0.024	19.519	-0.011	-0.011	0.000	0.000	0.000
87	A	91	ASP	-1	-0.801	-0.897	20.514	-0.185	-0.185	0.000	0.000	0.000
88	A	92	LEU	0	-0.025	0.000	14.869	-0.010	-0.010	0.000	0.000	0.000
89	A	93	TRP	0	-0.002	-0.004	18.271	0.004	0.004	0.000	0.000	0.000
90	A	94	MET	0	-0.006	-0.003	21.196	0.017	0.017	0.000	0.000	0.000
91	A	95	LYS	1	0.815	0.907	16.940	0.321	0.321	0.000	0.000	0.000
92	A	96	LEU	0	-0.019	-0.012	17.196	-0.003	-0.003	0.000	0.000	0.000
93	A	97	GLN	0	0.043	0.025	20.426	0.020	0.020	0.000	0.000	0.000
94	A	98	THR	0	-0.043	-0.022	23.003	0.023	0.023	0.000	0.000	0.000
95	A	99	GLY	0	0.005	0.021	20.402	0.014	0.014	0.000	0.000	0.000
96	A	100	PRO	0	-0.052	-0.016	19.771	0.013	0.013	0.000	0.000	0.000
97	A	101	TYR	0	-0.039	-0.056	17.154	-0.013	-0.013	0.000	0.000	0.000
98	A	102	VAL	0	-0.012	0.000	21.375	0.008	0.008	0.000	0.000	0.000
99	A	103	THR	0	-0.016	-0.027	19.168	-0.030	-0.030	0.000	0.000	0.000
100	A	104	ILE	0	-0.023	-0.026	20.154	0.031	0.031	0.000	0.000	0.000
101	A	105	SER	0	0.029	0.002	20.008	-0.056	-0.056	0.000	0.000	0.000
102	A	106	HIS	0	-0.050	-0.036	19.971	0.066	0.066	0.000	0.000	0.000
103	A	107	VAL	0	0.000	-0.002	21.650	-0.017	-0.017	0.000	0.000	0.000
104	A	108	ARG	1	0.837	0.911	22.125	0.284	0.284	0.000	0.000	0.000
105	A	109	GLY	0	0.033	0.023	23.641	-0.015	-0.015	0.000	0.000	0.000
106	A	110	LYS	1	0.940	0.970	25.429	0.190	0.190	0.000	0.000	0.000
107	A	111	VAL	0	0.006	0.008	24.262	-0.028	-0.028	0.000	0.000	0.000
108	A	112	ASN	0	-0.004	0.021	25.381	0.034	0.034	0.000	0.000	0.000
109	A	113	ALA	0	0.025	0.012	25.826	-0.018	-0.018	0.000	0.000	0.000
110	A	114	GLY	0	0.007	-0.019	22.446	0.007	0.007	0.000	0.000	0.000
111	A	115	GLY	0	-0.004	-0.017	21.374	-0.011	-0.011	0.000	0.000	0.000
112	A	116	LEU	0	0.005	-0.005	22.358	-0.001	-0.001	0.000	0.000	0.000
113	A	117	GLY	0	0.016	0.021	23.751	0.015	0.015	0.000	0.000	0.000
114	A	118	PHE	0	0.034	0.012	16.625	-0.002	-0.002	0.000	0.000	0.000
115	A	119	VAL	0	0.008	0.014	21.483	0.003	0.003	0.000	0.000	0.000
116	A	120	SER	0	-0.044	-0.041	24.359	0.020	0.020	0.000	0.000	0.000
117	A	121	ALA	0	-0.070	-0.026	22.296	0.016	0.016	0.000	0.000	0.000
118	A	122	THR	0	-0.024	-0.009	20.572	0.001	0.001	0.000	0.000	0.000
119	A	123	ASP	-1	-0.835	-0.882	23.161	-0.233	-0.233	0.000	0.000	0.000
120	A	124	ILE	0	-0.053	-0.023	24.765	0.020	0.020	0.000	0.000	0.000
121	A	125	ALA	0	0.011	0.006	24.443	-0.030	-0.030	0.000	0.000	0.000
122	A	126	ILE	0	-0.007	0.028	24.033	0.018	0.018	0.000	0.000	0.000
123	A	127	ALA	0	0.010	0.000	25.717	-0.018	-0.018	0.000	0.000	0.000
124	A	128	ASP	-1	-0.745	-0.878	26.494	-0.209	-0.209	0.000	0.000	0.000
125	A	129	GLN	0	-0.017	-0.030	28.536	0.001	0.001	0.000	0.000	0.000
126	A	130	THR	0	-0.046	-0.012	27.214	0.014	0.014	0.000	0.000	0.000
127	A	131	ALA	0	-0.064	-0.016	27.593	-0.004	-0.004	0.000	0.000	0.000
128	A	132	SER	0	-0.038	-0.018	28.443	0.017	0.017	0.000	0.000	0.000
129	A	133	PHE	0	0.028	-0.002	27.205	-0.016	-0.016	0.000	0.000	0.000
130	A	134	SER	0	-0.046	-0.037	29.862	0.013	0.013	0.000	0.000	0.000
131	A	135	LEU	0	-0.027	-0.026	30.034	-0.012	-0.012	0.000	0.000	0.000
132	A	136	SER	0	-0.004	-0.005	31.263	0.010	0.010	0.000	0.000	0.000
133	A	137	GLU	-1	-0.796	-0.904	30.173	-0.154	-0.154	0.000	0.000	0.000
134	A	138	LEU	0	0.047	0.027	33.281	0.006	0.006	0.000	0.000	0.000
135	A	139	LEU	0	-0.059	-0.020	36.463	0.007	0.007	0.000	0.000	0.000
136	A	140	PHE	0	-0.039	-0.019	32.979	0.005	0.005	0.000	0.000	0.000
137	A	141	GLY	0	0.014	0.022	36.698	0.003	0.003	0.000	0.000	0.000
138	A	142	LEU	0	-0.043	-0.011	31.564	0.000	0.000	0.000	0.000	0.000
139	A	143	TYR	0	0.052	0.002	33.035	0.001	0.001	0.000	0.000	0.000
140	A	144	PRO	0	0.057	0.034	29.774	-0.004	-0.004	0.000	0.000	0.000
141	A	145	ALA	0	-0.014	-0.011	29.940	-0.008	-0.008	0.000	0.000	0.000
142	A	146	CYS	0	-0.018	-0.017	25.087	0.006	0.006	0.000	0.000	0.000
143	A	147	VAL	0	0.042	0.024	25.451	-0.009	-0.009	0.000	0.000	0.000
144	A	148	LEU	0	-0.013	0.000	27.625	0.000	0.000	0.000	0.000	0.000
145	A	149	PRO	0	-0.001	-0.001	29.467	0.004	0.004	0.000	0.000	0.000
146	A	150	PHE	0	0.009	0.000	24.761	0.003	0.003	0.000	0.000	0.000
147	A	151	LEU	0	0.034	0.023	28.725	0.003	0.003	0.000	0.000	0.000
148	A	152	ILE	0	-0.056	-0.036	30.691	0.008	0.008	0.000	0.000	0.000
149	A	153	ARG	1	0.908	0.966	28.772	0.186	0.186	0.000	0.000	0.000
150	A	154	ARG	1	0.751	0.875	27.016	0.208	0.208	0.000	0.000	0.000
151	A	155	ILE	0	-0.009	0.002	32.759	0.006	0.006	0.000	0.000	0.000
152	A	156	GLY	0	0.013	0.010	35.724	0.009	0.009	0.000	0.000	0.000
153	A	157	ARG	1	0.873	0.908	36.460	0.106	0.106	0.000	0.000	0.000
154	A	158	GLN	0	0.049	0.021	39.092	-0.001	-0.001	0.000	0.000	0.000
155	A	159	LYS	1	0.875	0.954	37.763	0.111	0.111	0.000	0.000	0.000
156	A	160	ALA	0	0.072	0.040	34.786	-0.002	-0.002	0.000	0.000	0.000
157	A	161	HIS	0	-0.009	0.008	36.299	-0.005	-0.005	0.000	0.000	0.000
158	A	162	TYR	0	-0.001	-0.003	39.155	0.000	0.000	0.000	0.000	0.000
159	A	163	MET	0	0.001	0.005	31.909	0.001	0.001	0.000	0.000	0.000
160	A	164	THR	0	-0.012	-0.019	35.323	-0.004	-0.004	0.000	0.000	0.000
161	A	165	LEU	0	-0.050	-0.031	36.800	0.003	0.003	0.000	0.000	0.000
162	A	166	MET	0	-0.029	-0.010	40.105	0.005	0.005	0.000	0.000	0.000
163	A	167	THR	0	-0.003	0.025	35.705	0.001	0.001	0.000	0.000	0.000
164	A	168	LYS	1	0.791	0.891	35.538	0.107	0.107	0.000	0.000	0.000
165	A	169	PRO	0	0.002	-0.009	32.666	-0.002	-0.002	0.000	0.000	0.000
166	A	170	ILE	0	-0.080	-0.032	33.695	0.008	0.008	0.000	0.000	0.000
167	A	171	SER	0	0.029	-0.019	33.329	-0.011	-0.011	0.000	0.000	0.000
168	A	172	VAL	0	0.032	0.011	30.950	-0.002	-0.002	0.000	0.000	0.000
169	A	173	GLN	0	0.008	0.009	33.145	-0.002	-0.002	0.000	0.000	0.000
170	A	174	GLU	-1	-0.703	-0.831	36.756	-0.117	-0.117	0.000	0.000	0.000
171	A	175	ALA	0	0.010	-0.002	32.041	0.001	0.001	0.000	0.000	0.000
172	A	176	SER	0	-0.022	-0.015	34.208	-0.003	-0.003	0.000	0.000	0.000
173	A	177	GLU	-1	-0.983	-0.995	35.088	-0.103	-0.103	0.000	0.000	0.000
174	A	178	TRP	0	-0.033	-0.033	36.156	0.005	0.005	0.000	0.000	0.000
175	A	179	GLY	0	0.067	0.050	34.730	0.003	0.003	0.000	0.000	0.000
176	A	180	LEU	0	-0.060	-0.025	29.128	-0.007	-0.007	0.000	0.000	0.000
177	A	181	ILE	0	-0.018	-0.012	28.201	-0.016	-0.016	0.000	0.000	0.000
178	A	182	ASP	-1	-0.798	-0.868	29.023	-0.179	-0.179	0.000	0.000	0.000
179	A	183	ALA	0	-0.010	-0.015	30.249	-0.005	-0.005	0.000	0.000	0.000
180	A	184	PHE	0	0.015	-0.009	30.280	-0.013	-0.013	0.000	0.000	0.000
181	A	185	ASP	-1	-0.834	-0.920	30.243	-0.137	-0.137	0.000	0.000	0.000
182	A	186	ALA	0	0.025	0.005	30.077	-0.010	-0.010	0.000	0.000	0.000
183	A	187	GLU	-1	-0.895	-0.947	28.902	-0.147	-0.147	0.000	0.000	0.000
184	A	188	SER	0	0.028	0.003	24.454	0.001	0.001	0.000	0.000	0.000
185	A	189	ASP	-1	-0.791	-0.903	22.409	-0.270	-0.270	0.000	0.000	0.000
186	A	190	VAL	0	-0.068	-0.038	24.437	-0.003	-0.003	0.000	0.000	0.000
187	A	191	LEU	0	-0.005	0.014	27.623	0.006	0.006	0.000	0.000	0.000
188	A	192	LEU	0	0.049	0.035	20.137	0.005	0.005	0.000	0.000	0.000
189	A	193	ARG	1	0.909	0.953	23.218	0.215	0.215	0.000	0.000	0.000
190	A	194	LYS	1	0.821	0.915	25.793	0.156	0.156	0.000	0.000	0.000
191	A	195	HIS	0	0.012	0.012	26.321	0.014	0.014	0.000	0.000	0.000
192	A	196	LEU	0	0.040	0.018	20.991	0.012	0.012	0.000	0.000	0.000
193	A	197	LEU	0	-0.045	-0.021	25.148	0.008	0.008	0.000	0.000	0.000
194	A	198	ARG	1	0.928	0.950	28.091	0.139	0.139	0.000	0.000	0.000
195	A	199	LEU	0	0.043	0.037	24.590	0.008	0.008	0.000	0.000	0.000
196	A	200	ARG	1	0.938	0.982	25.230	0.152	0.152	0.000	0.000	0.000
197	A	201	ARG	1	0.874	0.917	26.827	0.132	0.132	0.000	0.000	0.000
198	A	202	LEU	0	0.001	0.026	27.520	0.010	0.010	0.000	0.000	0.000
199	A	203	ASN	0	0.005	-0.004	26.800	-0.005	-0.005	0.000	0.000	0.000
200	A	204	LYS	1	0.867	0.926	18.880	0.279	0.279	0.000	0.000	0.000
201	A	205	LYS	1	0.982	1.008	24.885	0.089	0.089	0.000	0.000	0.000
202	A	206	GLY	0	0.019	0.000	27.719	0.002	0.002	0.000	0.000	0.000
203	A	207	ILE	0	-0.014	0.000	24.222	0.004	0.004	0.000	0.000	0.000
204	A	208	ALA	0	0.037	0.023	24.849	-0.001	-0.001	0.000	0.000	0.000
205	A	209	HIS	0	-0.037	-0.023	26.356	0.012	0.012	0.000	0.000	0.000
206	A	210	TYR	0	0.006	0.006	29.467	0.004	0.004	0.000	0.000	0.000
207	A	211	LYS	1	0.805	0.903	22.933	0.256	0.256	0.000	0.000	0.000
208	A	212	GLN	0	0.015	0.005	25.912	0.012	0.012	0.000	0.000	0.000
209	A	213	PHE	0	-0.007	0.006	29.319	0.006	0.006	0.000	0.000	0.000
210	A	214	MET	0	0.007	0.010	30.531	0.009	0.009	0.000	0.000	0.000
211	A	215	SER	0	0.022	-0.004	27.286	0.003	0.003	0.000	0.000	0.000
212	A	216	SER	0	-0.114	-0.059	30.508	0.008	0.008	0.000	0.000	0.000
213	A	217	LEU	0	-0.024	-0.012	33.458	0.007	0.007	0.000	0.000	0.000
214	A	218	ASP	-1	-0.820	-0.909	33.139	-0.120	-0.120	0.000	0.000	0.000
215	A	219	HIS	0	-0.037	-0.022	32.478	-0.005	-0.005	0.000	0.000	0.000
216	A	220	GLN	0	-0.042	-0.009	33.132	0.005	0.005	0.000	0.000	0.000
217	A	221	VAL	0	0.020	0.007	27.398	0.004	0.004	0.000	0.000	0.000
218	A	222	SER	0	0.071	0.037	28.964	-0.001	-0.001	0.000	0.000	0.000
219	A	223	ARG	1	0.913	0.957	29.914	0.095	0.095	0.000	0.000	0.000
220	A	224	ALA	0	-0.008	-0.002	31.696	0.006	0.006	0.000	0.000	0.000
221	A	225	LYS	1	0.814	0.895	24.404	0.156	0.156	0.000	0.000	0.000
222	A	226	ALA	0	0.042	0.020	29.628	-0.001	-0.001	0.000	0.000	0.000
223	A	227	THR	0	0.000	0.006	31.659	0.003	0.003	0.000	0.000	0.000
224	A	228	ALA	0	0.001	0.000	29.665	0.002	0.002	0.000	0.000	0.000
225	A	229	LEU	0	-0.007	-0.006	25.264	-0.004	-0.004	0.000	0.000	0.000
226	A	230	THR	0	-0.038	-0.034	29.188	0.004	0.004	0.000	0.000	0.000
227	A	231	ALA	0	-0.006	-0.004	32.539	0.004	0.004	0.000	0.000	0.000
228	A	232	ASN	0	-0.029	-0.004	26.846	-0.002	-0.002	0.000	0.000	0.000
229	A	233	GLN	0	0.035	-0.004	30.163	-0.002	-0.002	0.000	0.000	0.000
230	A	234	ASP	-1	-0.839	-0.914	31.387	-0.077	-0.077	0.000	0.000	0.000
231	A	235	MET	0	-0.067	-0.013	30.114	0.004	0.004	0.000	0.000	0.000
232	A	236	PHE	0	0.041	0.008	27.900	-0.001	-0.001	0.000	0.000	0.000
233	A	237	SER	0	-0.039	-0.020	32.276	0.002	0.002	0.000	0.000	0.000
234	A	238	ASP	-1	-0.841	-0.901	34.598	-0.061	-0.061	0.000	0.000	0.000
235	A	239	PRO	0	0.008	0.001	37.060	-0.003	-0.003	0.000	0.000	0.000
236	A	240	GLN	0	-0.017	-0.007	39.104	0.002	0.002	0.000	0.000	0.000
237	A	241	ASN	0	-0.004	-0.021	35.475	0.002	0.002	0.000	0.000	0.000
238	A	242	GLN	0	-0.048	-0.023	33.349	0.001	0.001	0.000	0.000	0.000
239	A	243	MET	0	-0.023	-0.016	35.279	-0.001	-0.001	0.000	0.000	0.000
240	A	244	GLY	0	-0.014	0.001	37.631	0.001	0.001	0.000	0.000	0.000
241	A	245	ILE	0	-0.011	-0.014	30.646	-0.003	-0.003	0.000	0.000	0.000
242	A	246	ILE	0	-0.035	-0.022	33.287	-0.003	-0.003	0.000	0.000	0.000
243	A	247	ARG	1	0.925	0.962	34.275	0.070	0.070	0.000	0.000	0.000
244	A	248	TYR	0	-0.020	-0.005	31.184	0.004	0.004	0.000	0.000	0.000
245	A	249	VAL	0	-0.042	-0.023	29.487	-0.002	-0.002	0.000	0.000	0.000
246	A	250	GLU	-1	-0.888	-0.909	32.026	-0.062	-0.062	0.000	0.000	0.000
247	A	251	THR	0	-0.088	-0.045	34.768	0.006	0.006	0.000	0.000	0.000
248	A	252	GLY	0	0.043	0.017	37.972	-0.001	-0.001	0.000	0.000	0.000
249	A	253	GLN	0	-0.020	0.000	36.081	0.003	0.003	0.000	0.000	0.000
250	A	254	PHE	0	0.026	0.024	38.792	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:THR)