FMO DATABASE

FMODB ID: G6321

Calculation Name: 3HIN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HIN

Chain ID: A

ChEMBL ID:

UniProt ID: Q6N8W7

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	258
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3040053.017823
FMO2-HF: Nuclear repulsion	2943338.3718
FMO2-HF: Total energy	-96714.646023
FMO2-MP2: Total energy	-96994.958201

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:9:ALA)

Summations of interaction energy for fragment #1(A:9:ALA)

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.
-1.66	-0.305	0.007	-0.778	-0.584	0.002

Interaction energy analysis for fragmet #1(A:9:ALA)

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 : -0.014

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	A	11	THR	0	0.002	-0.002	3.740	-1.785	-0.430	0.007	-0.778	-0.584	0.002
4	A	12	ILE	0	-0.003	-0.007	6.502	0.046	0.046	0.000	0.000	0.000	0.000
5	A	13	ALA	0	0.025	0.023	8.953	0.170	0.170	0.000	0.000	0.000	0.000
6	A	14	ASP	-1	-0.823	-0.895	12.540	-0.147	-0.147	0.000	0.000	0.000	0.000
7	A	15	PRO	0	0.001	-0.002	15.231	0.045	0.045	0.000	0.000	0.000	0.000
8	A	16	SER	0	-0.050	-0.033	18.315	0.026	0.026	0.000	0.000	0.000	0.000
9	A	17	THR	0	-0.058	-0.043	17.853	0.028	0.028	0.000	0.000	0.000	0.000
10	A	18	LEU	0	-0.031	-0.023	19.044	0.022	0.022	0.000	0.000	0.000	0.000
11	A	19	VAL	0	0.003	0.004	22.374	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	20	VAL	0	-0.027	-0.020	22.286	0.009	0.009	0.000	0.000	0.000	0.000
13	A	21	ASP	-1	-0.857	-0.910	25.673	-0.052	-0.052	0.000	0.000	0.000	0.000
14	A	22	THR	0	-0.076	-0.055	28.443	0.000	0.000	0.000	0.000	0.000	0.000
15	A	23	VAL	0	0.041	0.040	30.675	0.000	0.000	0.000	0.000	0.000	0.000
16	A	24	GLY	0	0.015	0.004	34.106	0.004	0.004	0.000	0.000	0.000	0.000
17	A	25	PRO	0	-0.043	-0.022	33.045	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	26	VAL	0	0.002	-0.004	31.252	0.003	0.003	0.000	0.000	0.000	0.000
19	A	27	LEU	0	0.016	0.022	23.588	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	28	THR	0	-0.001	-0.004	28.044	0.007	0.007	0.000	0.000	0.000	0.000
21	A	29	ILE	0	0.023	-0.001	22.264	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	30	GLY	0	0.048	0.021	25.639	0.012	0.012	0.000	0.000	0.000	0.000
23	A	31	LEU	0	-0.010	-0.018	22.051	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	32	ASN	0	-0.037	-0.023	23.241	0.011	0.011	0.000	0.000	0.000	0.000
25	A	33	ARG	1	0.830	0.882	18.835	-0.035	-0.035	0.000	0.000	0.000	0.000
26	A	34	PRO	0	0.046	0.033	24.116	0.010	0.010	0.000	0.000	0.000	0.000
27	A	35	LYS	1	0.935	0.952	26.976	0.017	0.017	0.000	0.000	0.000	0.000
28	A	36	LYS	1	0.800	0.905	20.662	-0.046	-0.046	0.000	0.000	0.000	0.000
29	A	37	ARG	1	0.901	0.951	25.211	-0.043	-0.043	0.000	0.000	0.000	0.000
30	A	38	ASN	0	-0.012	-0.018	23.961	0.002	0.002	0.000	0.000	0.000	0.000
31	A	39	ALA	0	0.002	0.025	21.898	0.007	0.007	0.000	0.000	0.000	0.000
32	A	40	LEU	0	0.023	0.012	17.940	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	41	ASN	0	0.036	-0.010	15.271	0.016	0.016	0.000	0.000	0.000	0.000
34	A	42	ASP	-1	-0.712	-0.841	9.750	0.460	0.460	0.000	0.000	0.000	0.000
35	A	43	GLY	0	0.052	0.039	11.512	-0.032	-0.032	0.000	0.000	0.000	0.000
36	A	44	LEU	0	0.042	0.018	12.896	-0.036	-0.036	0.000	0.000	0.000	0.000
37	A	45	MET	0	-0.033	-0.011	13.205	-0.028	-0.028	0.000	0.000	0.000	0.000
38	A	46	ALA	0	0.022	0.016	10.354	0.007	0.007	0.000	0.000	0.000	0.000
39	A	47	ALA	0	0.024	0.008	12.324	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	48	LEU	0	0.005	0.002	15.511	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	49	LYS	1	0.893	0.941	9.674	-0.156	-0.156	0.000	0.000	0.000	0.000
42	A	50	ASP	-1	-0.901	-0.938	12.977	-0.347	-0.347	0.000	0.000	0.000	0.000
43	A	51	CYS	0	-0.066	-0.039	15.578	0.006	0.006	0.000	0.000	0.000	0.000
44	A	52	LEU	0	-0.029	-0.007	17.940	0.013	0.013	0.000	0.000	0.000	0.000
45	A	53	THR	0	-0.035	-0.037	14.824	0.027	0.027	0.000	0.000	0.000	0.000
46	A	54	ASP	-1	-0.922	-0.949	17.626	-0.148	-0.148	0.000	0.000	0.000	0.000
47	A	55	ILE	0	0.014	0.019	20.184	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	56	PRO	0	0.056	0.031	22.977	0.010	0.010	0.000	0.000	0.000	0.000
49	A	57	ASP	-1	-0.881	-0.950	26.037	-0.050	-0.050	0.000	0.000	0.000	0.000
50	A	58	GLN	0	-0.021	-0.010	28.862	0.007	0.007	0.000	0.000	0.000	0.000
51	A	59	ILE	0	-0.061	-0.012	26.917	0.006	0.006	0.000	0.000	0.000	0.000
52	A	60	ARG	1	0.861	0.905	29.411	0.023	0.023	0.000	0.000	0.000	0.000
53	A	61	ALA	0	-0.007	0.008	30.098	0.006	0.006	0.000	0.000	0.000	0.000
54	A	62	VAL	0	0.025	0.017	24.643	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	63	VAL	0	-0.004	0.000	28.051	0.008	0.008	0.000	0.000	0.000	0.000
56	A	64	ILE	0	0.051	0.028	23.297	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	65	HIS	0	-0.017	-0.012	27.154	0.002	0.002	0.000	0.000	0.000	0.000
58	A	66	GLY	0	0.043	0.041	26.889	0.001	0.001	0.000	0.000	0.000	0.000
59	A	67	ILE	0	-0.014	-0.004	27.676	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	68	GLY	0	0.041	0.021	29.500	0.005	0.005	0.000	0.000	0.000	0.000
61	A	69	ASP	-1	-0.870	-0.956	32.183	0.017	0.017	0.000	0.000	0.000	0.000
62	A	70	HIS	0	-0.014	-0.001	29.499	0.008	0.008	0.000	0.000	0.000	0.000
63	A	71	PHE	0	-0.019	0.008	25.884	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	72	SER	0	-0.014	-0.030	23.196	0.004	0.004	0.000	0.000	0.000	0.000
65	A	73	ALA	0	-0.014	-0.009	25.697	0.005	0.005	0.000	0.000	0.000	0.000
66	A	74	GLY	0	0.001	0.020	23.131	0.005	0.005	0.000	0.000	0.000	0.000
67	A	75	LEU	0	-0.006	-0.001	16.544	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	76	ASP	-1	-0.732	-0.839	18.282	0.060	0.060	0.000	0.000	0.000	0.000
69	A	77	LEU	0	-0.013	-0.016	19.312	0.013	0.013	0.000	0.000	0.000	0.000
70	A	78	SER	0	-0.084	-0.047	21.240	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	79	GLU	-1	-0.837	-0.897	16.205	0.029	0.029	0.000	0.000	0.000	0.000
72	A	80	LEU	0	-0.019	-0.005	15.613	0.029	0.029	0.000	0.000	0.000	0.000
73	A	81	ARG	1	0.855	0.911	10.058	-0.356	-0.356	0.000	0.000	0.000	0.000
74	A	82	GLU	-1	-0.959	-0.964	14.422	0.244	0.244	0.000	0.000	0.000	0.000
75	A	83	ARG	1	0.876	0.931	8.524	-0.663	-0.663	0.000	0.000	0.000	0.000
76	A	84	ASP	-1	-0.749	-0.858	13.176	0.528	0.528	0.000	0.000	0.000	0.000
77	A	85	ALA	0	-0.001	-0.001	14.446	0.044	0.044	0.000	0.000	0.000	0.000
78	A	86	THR	0	-0.062	-0.048	11.933	0.006	0.006	0.000	0.000	0.000	0.000
79	A	87	GLU	-1	-0.849	-0.938	9.097	0.899	0.899	0.000	0.000	0.000	0.000
80	A	88	GLY	0	-0.004	0.005	10.858	0.092	0.092	0.000	0.000	0.000	0.000
81	A	89	LEU	0	-0.020	-0.005	13.651	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	90	VAL	0	0.022	0.002	7.156	0.001	0.001	0.000	0.000	0.000	0.000
83	A	91	HIS	0	-0.066	-0.017	9.908	0.120	0.120	0.000	0.000	0.000	0.000
84	A	92	SER	0	-0.011	-0.012	10.768	-0.079	-0.079	0.000	0.000	0.000	0.000
85	A	93	GLN	0	0.014	0.001	11.507	-0.099	-0.099	0.000	0.000	0.000	0.000
86	A	94	THR	0	-0.044	-0.035	8.161	0.092	0.092	0.000	0.000	0.000	0.000
87	A	95	TRP	0	-0.004	-0.023	10.363	-0.209	-0.209	0.000	0.000	0.000	0.000
88	A	96	HIS	0	-0.011	0.006	13.783	-0.082	-0.082	0.000	0.000	0.000	0.000
89	A	97	ARG	1	0.772	0.873	10.812	-0.487	-0.487	0.000	0.000	0.000	0.000
90	A	98	VAL	0	-0.039	-0.002	12.988	-0.067	-0.067	0.000	0.000	0.000	0.000
91	A	99	PHE	0	0.051	0.015	15.105	-0.043	-0.043	0.000	0.000	0.000	0.000
92	A	100	ASP	-1	-0.770	-0.876	16.360	0.220	0.220	0.000	0.000	0.000	0.000
93	A	101	LYS	1	0.813	0.895	14.685	0.016	0.016	0.000	0.000	0.000	0.000
94	A	102	ILE	0	-0.010	0.014	18.328	-0.022	-0.022	0.000	0.000	0.000	0.000
95	A	103	GLN	0	0.063	0.046	21.568	0.003	0.003	0.000	0.000	0.000	0.000
96	A	104	TYR	0	-0.039	-0.021	19.717	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	105	CYS	0	-0.028	0.019	22.277	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	106	ARG	1	0.812	0.897	23.187	0.041	0.041	0.000	0.000	0.000	0.000
99	A	107	VAL	0	-0.045	-0.021	25.722	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	108	PRO	0	-0.008	-0.006	26.985	0.005	0.005	0.000	0.000	0.000	0.000
101	A	109	VAL	0	0.016	0.005	24.314	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	110	ILE	0	-0.028	-0.014	27.752	0.007	0.007	0.000	0.000	0.000	0.000
103	A	111	ALA	0	-0.010	-0.001	28.163	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	112	ALA	0	-0.007	-0.015	29.825	0.001	0.001	0.000	0.000	0.000	0.000
105	A	113	LEU	0	-0.039	-0.020	29.580	0.001	0.001	0.000	0.000	0.000	0.000
106	A	114	LYS	1	0.897	0.942	31.720	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	115	GLY	0	0.037	0.027	32.090	0.003	0.003	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.026	-0.022	29.532	0.003	0.003	0.000	0.000	0.000	0.000
109	A	117	VAL	0	0.025	0.011	28.594	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	118	ILE	0	-0.028	-0.007	27.161	0.003	0.003	0.000	0.000	0.000	0.000
111	A	119	GLY	0	0.091	0.041	25.007	0.004	0.004	0.000	0.000	0.000	0.000
112	A	120	GLY	0	0.006	-0.001	21.154	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	121	GLY	0	0.006	0.006	22.013	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	122	LEU	0	0.003	-0.004	24.205	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	123	GLU	-1	-0.761	-0.880	21.210	0.217	0.217	0.000	0.000	0.000	0.000
116	A	124	LEU	0	-0.001	0.001	21.085	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	125	ALA	0	-0.002	0.001	23.056	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	126	CYS	0	-0.085	-0.041	25.941	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	127	ALA	0	0.002	0.009	22.068	0.002	0.002	0.000	0.000	0.000	0.000
120	A	128	ALA	0	-0.012	0.009	24.103	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	129	HIS	0	0.026	0.021	25.748	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	130	ILE	0	-0.041	-0.015	29.382	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	131	ARG	1	0.851	0.923	28.840	-0.064	-0.064	0.000	0.000	0.000	0.000
124	A	132	VAL	0	0.001	-0.011	32.820	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	133	ALA	0	-0.010	0.008	34.868	0.000	0.000	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.765	-0.886	36.340	0.015	0.015	0.000	0.000	0.000	0.000
127	A	135	ALA	0	0.008	0.000	38.267	0.003	0.003	0.000	0.000	0.000	0.000
128	A	136	SER	0	-0.038	-0.031	36.978	0.003	0.003	0.000	0.000	0.000	0.000
129	A	137	ALA	0	-0.049	-0.018	34.581	0.002	0.002	0.000	0.000	0.000	0.000
130	A	138	TYR	0	-0.002	-0.009	32.538	0.001	0.001	0.000	0.000	0.000	0.000
131	A	139	TYR	0	0.017	0.018	31.738	0.004	0.004	0.000	0.000	0.000	0.000
132	A	140	ALA	0	0.037	-0.002	30.898	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	141	LEU	0	0.025	0.008	26.907	0.006	0.006	0.000	0.000	0.000	0.000
134	A	142	PRO	0	0.054	0.029	27.179	0.001	0.001	0.000	0.000	0.000	0.000
135	A	143	GLU	-1	-0.828	-0.925	24.078	0.144	0.144	0.000	0.000	0.000	0.000
136	A	144	GLY	0	0.081	0.050	26.091	0.004	0.004	0.000	0.000	0.000	0.000
137	A	145	SER	0	-0.044	-0.021	28.702	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	146	ARG	1	0.828	0.895	25.171	-0.127	-0.127	0.000	0.000	0.000	0.000
139	A	147	GLY	0	0.002	0.019	26.087	0.008	0.008	0.000	0.000	0.000	0.000
140	A	148	ILE	0	-0.037	-0.006	21.625	0.013	0.013	0.000	0.000	0.000	0.000
141	A	149	PHE	0	0.014	-0.015	22.980	-0.020	-0.020	0.000	0.000	0.000	0.000
142	A	150	VAL	0	-0.019	-0.008	22.101	0.013	0.013	0.000	0.000	0.000	0.000
143	A	151	GLY	0	0.035	0.013	18.611	0.013	0.013	0.000	0.000	0.000	0.000
144	A	152	GLY	0	0.001	-0.010	17.670	0.054	0.054	0.000	0.000	0.000	0.000
145	A	153	GLY	0	0.027	0.011	19.055	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	154	GLY	0	0.020	0.001	21.608	-0.022	-0.022	0.000	0.000	0.000	0.000
147	A	155	SER	0	-0.004	-0.014	24.038	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	156	VAL	0	-0.013	0.001	23.410	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	157	ARG	1	0.833	0.898	19.527	-0.188	-0.188	0.000	0.000	0.000	0.000
150	A	158	LEU	0	0.062	0.028	26.860	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	159	PRO	0	-0.035	-0.025	28.925	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.734	0.819	28.464	-0.113	-0.113	0.000	0.000	0.000	0.000
153	A	161	LEU	0	-0.049	-0.004	30.101	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	162	ILE	0	-0.003	0.002	33.255	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	163	GLY	0	0.019	0.020	35.032	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	164	VAL	0	0.008	-0.025	32.823	0.003	0.003	0.000	0.000	0.000	0.000
157	A	165	ALA	0	-0.006	0.005	34.665	0.002	0.002	0.000	0.000	0.000	0.000
158	A	166	ARG	1	0.996	0.992	36.568	-0.056	-0.056	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.006	0.024	27.066	0.001	0.001	0.000	0.000	0.000	0.000
160	A	168	ALA	0	0.009	0.002	32.658	0.004	0.004	0.000	0.000	0.000	0.000
161	A	169	ASP	-1	-0.784	-0.868	34.298	0.067	0.067	0.000	0.000	0.000	0.000
162	A	170	MET	0	-0.038	0.008	32.037	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	171	MET	0	-0.063	-0.018	26.484	0.003	0.003	0.000	0.000	0.000	0.000
164	A	172	LEU	0	-0.036	-0.016	31.739	0.003	0.003	0.000	0.000	0.000	0.000
165	A	173	THR	0	-0.051	-0.038	34.609	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	174	GLY	0	-0.010	0.005	32.982	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	175	ARG	1	0.824	0.916	34.036	-0.062	-0.062	0.000	0.000	0.000	0.000
168	A	176	VAL	0	-0.017	-0.015	34.649	0.004	0.004	0.000	0.000	0.000	0.000
169	A	177	TYR	0	-0.062	-0.038	35.867	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	178	SER	0	0.000	-0.043	36.683	0.000	0.000	0.000	0.000	0.000	0.000
171	A	179	ALA	0	0.047	0.020	37.890	0.002	0.002	0.000	0.000	0.000	0.000
172	A	180	ALA	0	0.017	0.002	38.882	0.000	0.000	0.000	0.000	0.000	0.000
173	A	181	GLU	-1	-0.813	-0.884	40.390	0.046	0.046	0.000	0.000	0.000	0.000
174	A	182	GLY	0	0.001	-0.007	37.559	0.002	0.002	0.000	0.000	0.000	0.000
175	A	183	VAL	0	-0.025	-0.003	38.170	0.002	0.002	0.000	0.000	0.000	0.000
176	A	184	VAL	0	-0.035	-0.006	40.014	0.000	0.000	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.062	-0.045	38.768	0.001	0.001	0.000	0.000	0.000	0.000
178	A	186	GLY	0	0.062	0.041	37.419	0.004	0.004	0.000	0.000	0.000	0.000
179	A	187	PHE	0	-0.062	-0.027	32.654	0.003	0.003	0.000	0.000	0.000	0.000
180	A	188	SER	0	-0.032	-0.029	33.459	0.003	0.003	0.000	0.000	0.000	0.000
181	A	189	GLN	0	0.007	-0.005	33.141	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	190	TYR	0	0.000	-0.004	36.981	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	191	LEU	0	-0.016	0.002	38.501	0.004	0.004	0.000	0.000	0.000	0.000
184	A	192	ILE	0	-0.017	-0.007	40.242	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	193	GLU	-1	-0.857	-0.935	41.839	0.021	0.021	0.000	0.000	0.000	0.000
186	A	194	ASN	0	-0.089	-0.051	44.456	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.041	0.023	43.075	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	196	SER	0	-0.039	-0.047	37.729	0.002	0.002	0.000	0.000	0.000	0.000
189	A	197	ALA	0	0.019	-0.001	35.097	0.000	0.000	0.000	0.000	0.000	0.000
190	A	198	TYR	0	-0.015	-0.011	31.931	0.001	0.001	0.000	0.000	0.000	0.000
191	A	199	ASP	-1	-0.817	-0.876	35.358	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	200	LYS	1	0.809	0.897	38.731	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	201	ALA	0	0.020	-0.005	33.193	0.000	0.000	0.000	0.000	0.000	0.000
194	A	202	LEU	0	0.033	0.030	34.632	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	203	GLU	-1	-0.836	-0.892	36.056	0.005	0.005	0.000	0.000	0.000	0.000
196	A	204	LEU	0	0.015	0.007	36.383	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	205	GLY	0	0.028	0.011	33.960	0.000	0.000	0.000	0.000	0.000	0.000
198	A	206	ASN	0	-0.024	-0.037	34.648	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	207	ARG	1	0.867	0.932	37.329	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	208	VAL	0	-0.012	-0.006	33.336	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	209	ALA	0	0.019	0.025	34.373	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.001	-0.004	35.448	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	211	ASN	0	-0.041	-0.011	35.315	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	212	ALA	0	0.057	0.038	36.632	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	213	PRO	0	0.033	-0.003	32.053	0.003	0.003	0.000	0.000	0.000	0.000
206	A	214	LEU	0	0.046	0.036	32.514	0.003	0.003	0.000	0.000	0.000	0.000
207	A	215	THR	0	0.005	0.003	34.436	0.003	0.003	0.000	0.000	0.000	0.000
208	A	216	ASN	0	0.044	0.027	31.109	0.006	0.006	0.000	0.000	0.000	0.000
209	A	217	PHE	0	0.026	0.015	27.420	0.005	0.005	0.000	0.000	0.000	0.000
210	A	218	ALA	0	0.036	0.002	30.867	0.006	0.006	0.000	0.000	0.000	0.000
211	A	219	VAL	0	-0.032	-0.021	33.208	0.004	0.004	0.000	0.000	0.000	0.000
212	A	220	LEU	0	-0.036	-0.020	28.122	0.004	0.004	0.000	0.000	0.000	0.000
213	A	221	GLN	0	-0.007	0.006	25.268	0.015	0.015	0.000	0.000	0.000	0.000
214	A	222	ALA	0	0.008	0.003	28.508	0.006	0.006	0.000	0.000	0.000	0.000
215	A	223	LEU	0	0.007	0.007	31.549	0.003	0.003	0.000	0.000	0.000	0.000
216	A	224	PRO	0	0.001	-0.004	29.066	0.002	0.002	0.000	0.000	0.000	0.000
217	A	225	MET	0	-0.007	-0.001	26.121	0.002	0.002	0.000	0.000	0.000	0.000
218	A	226	ILE	0	-0.036	-0.024	31.114	0.001	0.001	0.000	0.000	0.000	0.000
219	A	227	ALA	0	-0.030	-0.017	34.242	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	228	GLU	-1	-0.819	-0.857	30.053	0.095	0.095	0.000	0.000	0.000	0.000
221	A	229	ALA	0	-0.023	0.008	33.648	0.003	0.003	0.000	0.000	0.000	0.000
222	A	230	ASN	0	0.026	0.023	34.805	0.000	0.000	0.000	0.000	0.000	0.000
223	A	231	PRO	0	0.072	0.011	38.019	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	232	GLN	0	-0.018	0.002	40.829	0.000	0.000	0.000	0.000	0.000	0.000
225	A	233	THR	0	-0.011	-0.020	35.490	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	234	GLY	0	0.043	0.034	36.986	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	235	LEU	0	0.067	0.019	38.011	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	236	LEU	0	-0.017	0.019	39.533	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	237	MET	0	-0.007	-0.008	31.053	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	238	GLU	-1	-0.927	-0.968	37.163	0.027	0.027	0.000	0.000	0.000	0.000
231	A	239	SER	0	-0.024	-0.024	38.997	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	240	LEU	0	-0.052	-0.024	37.195	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	241	MET	0	0.005	0.012	34.496	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	242	ALA	0	0.020	0.010	37.380	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	243	THR	0	-0.014	-0.008	40.842	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	244	VAL	0	0.031	0.028	35.940	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	245	ALA	0	-0.027	-0.016	38.365	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	246	GLN	0	-0.056	-0.037	39.519	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	247	SER	0	-0.051	-0.035	41.785	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	248	ASP	-1	-0.793	-0.904	38.437	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	249	GLN	0	-0.016	-0.007	40.650	0.001	0.001	0.000	0.000	0.000	0.000
242	A	250	GLU	-1	-0.805	-0.877	38.990	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	251	ALA	0	-0.011	0.002	41.310	0.001	0.001	0.000	0.000	0.000	0.000
244	A	252	LYS	1	0.905	0.945	42.895	0.004	0.004	0.000	0.000	0.000	0.000
245	A	253	THR	0	-0.036	-0.024	44.562	0.000	0.000	0.000	0.000	0.000	0.000
246	A	254	ARG	1	0.770	0.861	39.829	0.006	0.006	0.000	0.000	0.000	0.000
247	A	255	ILE	0	-0.002	0.000	46.023	0.001	0.001	0.000	0.000	0.000	0.000
248	A	256	ARG	1	0.846	0.886	48.788	0.007	0.007	0.000	0.000	0.000	0.000
249	A	257	ALA	0	0.049	0.039	48.964	0.000	0.000	0.000	0.000	0.000	0.000
250	A	258	PHE	0	0.024	0.006	49.966	0.000	0.000	0.000	0.000	0.000	0.000
251	A	259	LEU	0	-0.013	-0.007	51.838	0.001	0.001	0.000	0.000	0.000	0.000
252	A	260	ASP	-1	-0.779	-0.847	53.780	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	261	HIS	0	0.000	0.003	53.635	0.000	0.000	0.000	0.000	0.000	0.000
254	A	262	LYS	1	0.854	0.926	54.222	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	263	THR	0	0.022	-0.005	57.915	0.000	0.000	0.000	0.000	0.000	0.000
256	A	264	ALA	0	-0.048	-0.022	58.833	0.000	0.000	0.000	0.000	0.000	0.000
257	A	265	LYS	1	0.857	0.919	58.033	0.003	0.003	0.000	0.000	0.000	0.000
258	A	266	VAL	0	-0.016	0.022	61.984	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ALA)