FMO DATABASE

FMODB ID: JQ9Q9

Calculation Name: 2A35-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A35

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HX10

Base Structure: X-ray

Registration Date: 2023-09-23

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	212
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2431873.263549
FMO2-HF: Nuclear repulsion	2352462.754991
FMO2-HF: Total energy	-79410.508558
FMO2-MP2: Total energy	-79645.811026

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:4:THR)

Summations of interaction energy for fragment #1(A:4: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.
-5.484	-1.139	6.621	-3.844	-7.12	-0.015

Interaction energy analysis for fragmet #1(A:4:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : -0.025

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	6	LYS	1	0.818	0.900	2.779	-0.853	1.757	0.399	-1.289	-1.720	-0.008
4	A	7	ARG	1	0.925	0.962	5.492	1.706	1.706	0.000	0.000	0.000	0.000
5	A	8	VAL	0	0.042	0.023	6.440	0.021	0.021	0.000	0.000	0.000	0.000
6	A	9	LEU	0	0.027	0.025	9.393	0.128	0.128	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.015	-0.015	12.646	0.010	0.010	0.000	0.000	0.000	0.000
8	A	11	ALA	0	0.039	0.025	14.366	0.025	0.025	0.000	0.000	0.000	0.000
9	A	12	GLY	0	0.023	-0.013	17.709	0.018	0.018	0.000	0.000	0.000	0.000
10	A	13	ALA	0	0.017	0.012	16.904	0.018	0.018	0.000	0.000	0.000	0.000
11	A	14	THR	0	-0.016	0.002	18.121	0.014	0.014	0.000	0.000	0.000	0.000
12	A	15	GLY	0	0.023	0.001	20.295	0.009	0.009	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.042	-0.007	19.622	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	17	THR	0	0.038	-0.014	15.856	0.015	0.015	0.000	0.000	0.000	0.000
15	A	18	GLY	0	-0.007	-0.001	15.621	0.005	0.005	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.896	-0.955	15.315	-0.080	-0.080	0.000	0.000	0.000	0.000
17	A	20	HIS	0	-0.008	-0.043	15.399	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.037	-0.012	9.596	0.033	0.033	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.006	-0.006	10.783	-0.051	-0.051	0.000	0.000	0.000	0.000
20	A	23	ASP	-1	-0.914	-0.948	11.787	0.019	0.019	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.856	0.917	6.720	-0.980	-0.980	0.000	0.000	0.000	0.000
22	A	25	ILE	0	0.002	0.000	7.192	0.053	0.053	0.000	0.000	0.000	0.000
23	A	26	LEU	0	0.000	-0.009	7.595	-0.127	-0.127	0.000	0.000	0.000	0.000
24	A	27	SER	0	-0.065	-0.031	9.394	0.053	0.053	0.000	0.000	0.000	0.000
25	A	28	GLU	-1	-0.772	-0.858	4.330	2.003	2.111	-0.001	-0.011	-0.096	0.000
26	A	29	PRO	0	0.005	-0.001	6.014	-0.385	-0.385	0.000	0.000	0.000	0.000
27	A	30	THR	0	-0.026	-0.008	1.910	-1.866	-2.091	3.240	-1.080	-1.935	-0.001
28	A	31	LEU	0	0.035	0.040	4.653	-1.303	-1.202	-0.001	-0.009	-0.091	0.000
29	A	32	ALA	0	-0.063	-0.032	5.460	0.459	0.459	0.000	0.000	0.000	0.000
30	A	33	LYS	1	0.803	0.896	8.700	0.693	0.693	0.000	0.000	0.000	0.000
31	A	34	VAL	0	0.003	0.006	9.413	-0.220	-0.220	0.000	0.000	0.000	0.000
32	A	35	ILE	0	0.011	0.013	11.172	0.097	0.097	0.000	0.000	0.000	0.000
33	A	36	ALA	0	0.020	0.001	14.561	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	37	PRO	0	-0.009	0.018	16.580	0.032	0.032	0.000	0.000	0.000	0.000
35	A	38	ALA	0	0.011	0.001	20.141	0.014	0.014	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.953	0.979	22.426	0.057	0.057	0.000	0.000	0.000	0.000
37	A	40	LYS	1	0.910	0.940	24.453	0.068	0.068	0.000	0.000	0.000	0.000
38	A	41	ALA	0	0.065	0.041	23.397	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	42	LEU	0	-0.023	-0.012	18.095	0.015	0.015	0.000	0.000	0.000	0.000
40	A	43	ALA	0	-0.003	-0.004	19.343	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.922	-0.957	18.710	-0.134	-0.134	0.000	0.000	0.000	0.000
42	A	45	HIS	0	0.043	0.007	12.416	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	46	PRO	0	-0.011	-0.010	15.255	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.767	0.881	7.700	0.389	0.389	0.000	0.000	0.000	0.000
45	A	48	LEU	0	-0.029	-0.007	12.359	-0.092	-0.092	0.000	0.000	0.000	0.000
46	A	49	ASP	-1	-0.813	-0.891	14.643	-0.317	-0.317	0.000	0.000	0.000	0.000
47	A	50	ASN	0	-0.007	-0.028	16.852	0.008	0.008	0.000	0.000	0.000	0.000
48	A	51	PRO	0	0.029	0.033	19.428	0.027	0.027	0.000	0.000	0.000	0.000
49	A	52	VAL	0	-0.003	-0.012	22.540	0.004	0.004	0.000	0.000	0.000	0.000
50	A	53	GLY	0	-0.010	-0.015	25.102	0.006	0.006	0.000	0.000	0.000	0.000
51	A	54	PRO	0	-0.040	-0.025	26.038	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	55	LEU	0	0.047	0.025	21.102	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.018	0.006	24.602	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	57	GLU	-1	-0.883	-0.953	26.873	-0.101	-0.101	0.000	0.000	0.000	0.000
55	A	58	LEU	0	0.010	0.000	23.305	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	59	LEU	0	-0.027	-0.004	20.265	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	60	PRO	0	-0.022	-0.024	22.420	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	61	GLN	0	-0.049	-0.016	24.361	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	62	LEU	0	-0.054	-0.004	18.224	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.831	-0.910	18.893	-0.344	-0.344	0.000	0.000	0.000	0.000
61	A	64	GLY	0	0.019	0.001	16.609	-0.042	-0.042	0.000	0.000	0.000	0.000
62	A	65	SER	0	-0.052	-0.033	14.173	0.032	0.032	0.000	0.000	0.000	0.000
63	A	66	ILE	0	-0.039	-0.035	11.333	-0.097	-0.097	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.815	-0.876	6.774	-2.471	-2.471	0.000	0.000	0.000	0.000
65	A	68	THR	0	0.011	-0.020	6.706	0.382	0.382	0.000	0.000	0.000	0.000
66	A	69	ALA	0	-0.005	0.000	9.046	-0.087	-0.087	0.000	0.000	0.000	0.000
67	A	70	PHE	0	0.031	0.005	7.152	0.083	0.083	0.000	0.000	0.000	0.000
68	A	71	CYS	0	-0.032	0.000	13.191	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	72	CYS	0	-0.012	0.000	15.472	0.040	0.040	0.000	0.000	0.000	0.000
70	A	73	LEU	0	0.003	-0.002	18.287	0.009	0.009	0.000	0.000	0.000	0.000
71	A	74	GLY	0	0.042	0.009	21.877	0.009	0.009	0.000	0.000	0.000	0.000
72	A	75	THR	0	-0.041	-0.016	24.656	0.005	0.005	0.000	0.000	0.000	0.000
73	A	76	THR	0	-0.036	-0.076	28.272	0.007	0.007	0.000	0.000	0.000	0.000
74	A	77	ILE	0	0.067	0.033	31.800	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	78	LYS	1	0.818	0.898	35.173	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	79	GLU	-1	-0.821	-0.876	31.980	0.003	0.003	0.000	0.000	0.000	0.000
77	A	80	ALA	0	-0.019	-0.001	32.219	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	81	GLY	0	-0.014	0.003	34.021	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	82	SER	0	-0.030	-0.051	36.622	0.001	0.001	0.000	0.000	0.000	0.000
80	A	83	GLU	-1	-0.891	-0.959	35.776	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	84	GLU	-1	-0.830	-0.898	34.591	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	85	ALA	0	-0.002	0.006	33.887	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	86	PHE	0	-0.023	-0.015	29.212	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.799	0.903	29.962	0.027	0.027	0.000	0.000	0.000	0.000
85	A	88	ALA	0	0.028	0.025	29.195	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	89	VAL	0	-0.050	-0.032	25.898	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.762	-0.894	25.259	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	91	PHE	0	-0.005	0.000	25.617	0.004	0.004	0.000	0.000	0.000	0.000
89	A	92	ASP	-1	-0.844	-0.933	25.472	-0.056	-0.056	0.000	0.000	0.000	0.000
90	A	93	LEU	0	0.008	0.001	24.318	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	94	PRO	0	0.013	-0.007	21.290	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	95	LEU	0	0.046	0.048	20.903	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	96	ALA	0	-0.006	0.002	22.561	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	97	VAL	0	-0.011	-0.016	17.734	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	98	GLY	0	0.022	0.015	17.933	-0.031	-0.031	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.891	0.925	18.765	0.119	0.119	0.000	0.000	0.000	0.000
97	A	100	ARG	1	0.844	0.914	19.669	0.224	0.224	0.000	0.000	0.000	0.000
98	A	101	ALA	0	0.051	0.010	14.919	-0.032	-0.032	0.000	0.000	0.000	0.000
99	A	102	LEU	0	-0.009	-0.001	16.176	-0.047	-0.047	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.879	-0.911	17.904	-0.196	-0.196	0.000	0.000	0.000	0.000
101	A	104	MET	0	-0.054	-0.008	16.335	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	105	GLY	0	0.000	-0.001	15.291	-0.078	-0.078	0.000	0.000	0.000	0.000
103	A	106	ALA	0	-0.058	-0.010	12.180	-0.037	-0.037	0.000	0.000	0.000	0.000
104	A	107	ARG	1	0.839	0.900	6.630	-0.295	-0.295	0.000	0.000	0.000	0.000
105	A	108	HIS	0	-0.037	-0.003	7.180	0.036	0.036	0.000	0.000	0.000	0.000
106	A	109	TYR	0	-0.037	-0.013	10.740	-0.128	-0.128	0.000	0.000	0.000	0.000
107	A	110	LEU	0	-0.007	0.005	8.763	0.071	0.071	0.000	0.000	0.000	0.000
108	A	111	VAL	0	-0.003	-0.006	13.001	-0.041	-0.041	0.000	0.000	0.000	0.000
109	A	112	VAL	0	-0.011	0.000	16.616	0.033	0.033	0.000	0.000	0.000	0.000
110	A	113	SER	0	-0.029	-0.038	18.877	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	114	ALA	0	-0.014	-0.035	21.751	0.004	0.004	0.000	0.000	0.000	0.000
112	A	115	LEU	0	0.008	0.007	24.070	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	116	GLY	0	0.005	-0.002	25.531	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	117	ALA	0	-0.033	0.008	25.218	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	118	ASP	-1	-0.773	-0.884	27.329	0.031	0.031	0.000	0.000	0.000	0.000
116	A	119	ALA	0	0.016	0.022	29.564	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	120	LYS	1	0.830	0.888	31.206	-0.029	-0.029	0.000	0.000	0.000	0.000
118	A	121	SER	0	-0.018	0.011	32.873	0.000	0.000	0.000	0.000	0.000	0.000
119	A	122	SER	0	0.049	0.012	34.760	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	123	ILE	0	-0.029	-0.006	33.889	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	124	PHE	0	0.050	0.025	33.848	0.001	0.001	0.000	0.000	0.000	0.000
122	A	125	TYR	0	0.018	0.016	26.577	0.001	0.001	0.000	0.000	0.000	0.000
123	A	126	ASN	0	0.000	-0.028	29.191	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	127	ARG	1	0.883	0.961	29.368	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	128	VAL	0	0.029	0.018	28.576	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	129	LYS	1	0.856	0.933	23.159	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	130	GLY	0	0.043	0.019	25.409	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	131	GLU	-1	-0.874	-0.949	27.051	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	132	LEU	0	-0.027	-0.004	21.888	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	133	GLU	-1	-0.736	-0.821	21.970	0.036	0.036	0.000	0.000	0.000	0.000
131	A	134	GLN	0	-0.030	-0.002	22.994	0.005	0.005	0.000	0.000	0.000	0.000
132	A	135	ALA	0	0.019	0.006	25.020	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	136	LEU	0	-0.001	-0.009	19.098	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	137	GLN	0	-0.056	-0.049	20.964	0.000	0.000	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.930	-0.961	22.036	-0.027	-0.027	0.000	0.000	0.000	0.000
136	A	139	GLN	0	-0.101	-0.047	20.498	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	140	GLY	0	0.006	0.014	21.050	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	141	TRP	0	-0.045	-0.022	13.493	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	142	PRO	0	-0.040	-0.011	13.404	0.030	0.030	0.000	0.000	0.000	0.000
140	A	143	GLN	0	0.014	-0.005	9.319	0.094	0.094	0.000	0.000	0.000	0.000
141	A	144	LEU	0	0.004	0.006	13.292	-0.054	-0.054	0.000	0.000	0.000	0.000
142	A	145	THR	0	-0.019	-0.027	11.362	0.041	0.041	0.000	0.000	0.000	0.000
143	A	146	ILE	0	-0.010	-0.005	14.067	-0.033	-0.033	0.000	0.000	0.000	0.000
144	A	147	ALA	0	0.017	0.013	15.497	0.022	0.022	0.000	0.000	0.000	0.000
145	A	148	ARG	1	0.760	0.840	17.333	-0.088	-0.088	0.000	0.000	0.000	0.000
146	A	149	PRO	0	0.040	0.014	19.429	0.011	0.011	0.000	0.000	0.000	0.000
147	A	150	SER	0	0.033	0.013	21.781	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	151	LEU	0	-0.009	0.007	25.465	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	152	LEU	0	-0.054	-0.009	27.861	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	153	PHE	0	0.021	0.001	26.221	0.011	0.011	0.000	0.000	0.000	0.000
151	A	154	GLY	0	0.038	0.026	28.341	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	155	PRO	0	-0.063	-0.032	30.360	0.003	0.003	0.000	0.000	0.000	0.000
153	A	156	ARG	1	0.819	0.884	33.181	-0.057	-0.057	0.000	0.000	0.000	0.000
154	A	157	GLU	-1	-0.926	-0.946	31.164	0.063	0.063	0.000	0.000	0.000	0.000
155	A	158	GLU	-1	-0.808	-0.913	32.747	0.053	0.053	0.000	0.000	0.000	0.000
156	A	159	PHE	0	-0.019	-0.004	29.407	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	160	ARG	1	0.939	0.961	29.430	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	161	LEU	0	0.013	0.011	21.890	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	162	ALA	0	0.030	0.004	24.448	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	163	GLU	-1	-0.836	-0.897	25.913	0.026	0.026	0.000	0.000	0.000	0.000
161	A	164	ILE	0	-0.021	-0.004	20.575	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	165	LEU	0	-0.058	0.000	19.987	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	166	ALA	0	-0.009	-0.007	22.583	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	167	ALA	0	-0.027	-0.011	25.363	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	168	PRO	0	0.014	0.018	26.455	0.007	0.007	0.000	0.000	0.000	0.000
166	A	169	ILE	0	0.026	0.020	28.548	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	170	ALA	0	0.010	-0.005	31.060	0.005	0.005	0.000	0.000	0.000	0.000
168	A	171	ARG	1	0.854	0.912	32.467	-0.023	-0.023	0.000	0.000	0.000	0.000
169	A	172	ILE	0	0.026	0.025	35.061	0.001	0.001	0.000	0.000	0.000	0.000
170	A	173	LEU	0	0.039	0.027	30.975	0.004	0.004	0.000	0.000	0.000	0.000
171	A	174	PRO	0	-0.047	0.001	32.197	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	175	GLY	0	0.049	0.021	28.228	0.004	0.004	0.000	0.000	0.000	0.000
173	A	176	LYS	1	0.893	0.938	26.907	-0.073	-0.073	0.000	0.000	0.000	0.000
174	A	177	TYR	0	0.060	0.012	26.338	0.005	0.005	0.000	0.000	0.000	0.000
175	A	178	HIS	0	0.001	-0.008	24.756	0.015	0.015	0.000	0.000	0.000	0.000
176	A	179	GLY	0	0.054	0.020	22.340	0.001	0.001	0.000	0.000	0.000	0.000
177	A	180	ILE	0	-0.037	-0.008	20.848	0.009	0.009	0.000	0.000	0.000	0.000
178	A	181	GLU	-1	-0.810	-0.904	20.147	0.153	0.153	0.000	0.000	0.000	0.000
179	A	182	ALA	0	-0.004	0.010	19.126	0.008	0.008	0.000	0.000	0.000	0.000
180	A	183	CYM	-1	-0.787	-0.801	16.325	0.210	0.210	0.000	0.000	0.000	0.000
181	A	184	ASP	-1	-0.798	-0.879	15.137	0.255	0.255	0.000	0.000	0.000	0.000
182	A	185	LEU	0	-0.003	0.002	15.287	0.041	0.041	0.000	0.000	0.000	0.000
183	A	186	ALA	0	0.010	0.012	12.910	0.008	0.008	0.000	0.000	0.000	0.000
184	A	187	ARG	1	0.757	0.801	10.922	-0.278	-0.278	0.000	0.000	0.000	0.000
185	A	188	ALA	0	-0.034	-0.013	10.580	0.104	0.104	0.000	0.000	0.000	0.000
186	A	189	LEU	0	0.005	-0.010	11.141	0.054	0.054	0.000	0.000	0.000	0.000
187	A	190	TRP	0	0.009	-0.015	2.818	-1.152	-0.336	0.305	-0.304	-0.816	-0.003
188	A	191	ARG	1	0.846	0.894	6.248	-0.562	-0.562	0.000	0.000	0.000	0.000
189	A	192	LEU	0	0.006	0.006	7.291	0.160	0.160	0.000	0.000	0.000	0.000
190	A	193	ALA	0	-0.009	-0.001	5.802	0.006	0.006	0.000	0.000	0.000	0.000
191	A	194	LEU	0	-0.054	-0.025	2.460	-1.275	-0.447	2.680	-1.139	-2.368	-0.003
192	A	195	GLU	-1	-0.922	-0.937	4.101	0.554	0.661	-0.001	-0.012	-0.094	0.000
193	A	196	GLU	-1	-0.888	-0.920	5.770	0.472	0.472	0.000	0.000	0.000	0.000
194	A	197	GLY	0	0.018	-0.002	7.502	-0.175	-0.175	0.000	0.000	0.000	0.000
195	A	198	LYS	1	0.829	0.912	11.194	-0.088	-0.088	0.000	0.000	0.000	0.000
196	A	199	GLY	0	0.018	0.022	14.298	0.008	0.008	0.000	0.000	0.000	0.000
197	A	200	VAL	0	0.013	0.006	15.530	0.011	0.011	0.000	0.000	0.000	0.000
198	A	201	ARG	1	0.823	0.896	12.407	-0.334	-0.334	0.000	0.000	0.000	0.000
199	A	202	PHE	0	0.025	0.016	16.499	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	203	VAL	0	-0.015	-0.005	14.431	0.021	0.021	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.780	-0.891	17.896	0.081	0.081	0.000	0.000	0.000	0.000
202	A	205	SER	0	0.021	-0.016	20.060	0.026	0.026	0.000	0.000	0.000	0.000
203	A	206	ASP	-1	-0.824	-0.911	21.159	0.164	0.164	0.000	0.000	0.000	0.000
204	A	207	GLU	-1	-0.870	-0.925	17.035	0.250	0.250	0.000	0.000	0.000	0.000
205	A	208	LEU	0	0.014	0.008	15.596	0.043	0.043	0.000	0.000	0.000	0.000
206	A	209	ARG	1	0.875	0.935	17.155	-0.141	-0.141	0.000	0.000	0.000	0.000
207	A	210	LYS	1	0.926	0.963	17.684	-0.286	-0.286	0.000	0.000	0.000	0.000
208	A	211	LEU	0	-0.019	-0.008	12.220	0.029	0.029	0.000	0.000	0.000	0.000
209	A	212	GLY	0	0.041	0.031	13.646	0.064	0.064	0.000	0.000	0.000	0.000
210	A	213	LYS	1	0.712	0.826	15.633	-0.147	-0.147	0.000	0.000	0.000	0.000
211	A	214	GLY	0	0.021	0.033	17.366	-0.017	-0.017	0.000	0.000	0.000	0.000
212	A	215	SER	0	-0.028	0.000	14.440	0.125	0.125	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:THR)