FMO DATABASE

FMODB ID: J3NY9

Calculation Name: 3FOK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FOK

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NTZ2

Base Structure: X-ray

Registration Date: 2023-06-19

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	297
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4081587.867729
FMO2-HF: Nuclear repulsion	3968685.629493
FMO2-HF: Total energy	-112902.238236
FMO2-MP2: Total energy	-113227.150483

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:3:PRO)

Summations of interaction energy for fragment #1(A:3:PRO)

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.
-4.134	-2.34	0.037	-0.906	-0.924	-0.002

Interaction energy analysis for fragmet #1(A:3:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.035

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	5	ILE	0	-0.019	-0.013	3.287	-2.308	-0.514	0.037	-0.906	-0.924	-0.002
4	A	6	ILE	0	-0.041	-0.013	5.814	0.658	0.658	0.000	0.000	0.000	0.000
5	A	7	SER	0	-0.016	-0.016	7.496	0.053	0.053	0.000	0.000	0.000	0.000
6	A	8	PRO	0	0.026	-0.004	8.241	0.089	0.089	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.831	-0.905	10.548	-0.268	-0.268	0.000	0.000	0.000	0.000
8	A	10	SER	0	-0.015	-0.008	10.365	0.016	0.016	0.000	0.000	0.000	0.000
9	A	11	PHE	0	0.038	0.009	10.304	0.062	0.062	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.823	-0.879	14.306	-0.090	-0.090	0.000	0.000	0.000	0.000
11	A	13	ALA	0	-0.015	-0.012	15.914	0.031	0.031	0.000	0.000	0.000	0.000
12	A	14	LEU	0	0.004	0.020	16.549	0.026	0.026	0.000	0.000	0.000	0.000
13	A	15	ARG	1	0.841	0.903	16.421	0.196	0.196	0.000	0.000	0.000	0.000
14	A	16	ARG	1	0.857	0.907	20.360	0.152	0.152	0.000	0.000	0.000	0.000
15	A	17	MET	0	0.011	0.025	19.502	0.016	0.016	0.000	0.000	0.000	0.000
16	A	18	ARG	1	0.807	0.879	21.722	0.258	0.258	0.000	0.000	0.000	0.000
17	A	19	ALA	0	-0.058	-0.016	24.353	0.015	0.015	0.000	0.000	0.000	0.000
18	A	20	ALA	0	-0.050	-0.028	25.866	0.014	0.014	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.961	-0.971	24.205	-0.180	-0.180	0.000	0.000	0.000	0.000
20	A	22	PRO	0	0.035	0.008	25.980	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	23	THR	0	-0.013	-0.013	27.484	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	24	MET	0	0.042	0.027	23.511	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	25	VAL	0	-0.008	0.003	22.851	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	26	ALA	0	0.000	-0.001	24.145	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.891	-0.951	26.231	-0.200	-0.200	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.912	0.953	17.683	0.351	0.351	0.000	0.000	0.000	0.000
27	A	29	PHE	0	-0.002	0.001	23.260	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.810	0.898	24.215	0.163	0.163	0.000	0.000	0.000	0.000
29	A	31	GLN	0	-0.094	-0.063	24.437	0.004	0.004	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.751	0.881	21.514	0.292	0.292	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.769	0.853	20.081	0.403	0.403	0.000	0.000	0.000	0.000
32	A	34	LYS	1	0.837	0.905	23.054	0.222	0.222	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.806	0.891	21.877	0.303	0.303	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.857	-0.931	26.225	-0.167	-0.167	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.007	0.008	27.028	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	38	LEU	0	-0.067	-0.036	27.388	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.077	0.045	26.290	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.917	-0.969	26.195	-0.205	-0.205	0.000	0.000	0.000	0.000
39	A	41	ASP	-1	-0.834	-0.890	26.378	-0.187	-0.187	0.000	0.000	0.000	0.000
40	A	42	GLY	0	-0.059	-0.025	29.520	0.010	0.010	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.872	0.945	26.504	0.146	0.146	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.024	-0.014	24.913	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	45	PHE	0	-0.016	-0.011	17.383	0.016	0.016	0.000	0.000	0.000	0.000
44	A	46	ILE	0	-0.016	-0.004	20.914	-0.034	-0.034	0.000	0.000	0.000	0.000
45	A	47	VAL	0	0.025	0.012	16.068	0.025	0.025	0.000	0.000	0.000	0.000
46	A	48	ALA	0	-0.020	-0.024	19.248	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.048	0.003	18.852	0.009	0.009	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.820	-0.888	20.986	-0.147	-0.147	0.000	0.000	0.000	0.000
49	A	51	HIS	0	0.041	0.027	22.159	0.017	0.017	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.030	0.005	22.151	0.016	0.016	0.000	0.000	0.000	0.000
51	A	53	ALA	0	-0.006	0.006	25.382	0.013	0.013	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.863	0.922	28.139	0.080	0.080	0.000	0.000	0.000	0.000
53	A	55	GLY	0	0.007	0.010	29.286	0.010	0.010	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.090	-0.059	27.649	0.012	0.012	0.000	0.000	0.000	0.000
55	A	57	LEU	0	0.005	-0.003	23.325	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	58	ALA	0	-0.046	-0.008	22.999	0.001	0.001	0.000	0.000	0.000	0.000
57	A	59	VAL	0	-0.022	-0.008	20.060	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	60	GLY	0	-0.001	0.005	23.176	0.004	0.004	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.788	-0.884	21.724	0.068	0.068	0.000	0.000	0.000	0.000
60	A	62	ASN	0	-0.041	-0.063	23.898	-0.028	-0.028	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.976	-0.957	24.277	0.039	0.039	0.000	0.000	0.000	0.000
62	A	64	THR	0	0.028	0.008	19.127	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	65	ALA	0	0.009	0.004	18.425	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	66	MET	0	-0.011	0.005	18.311	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	67	ALA	0	-0.007	-0.008	19.737	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	68	ASN	0	-0.035	-0.032	14.852	-0.053	-0.053	0.000	0.000	0.000	0.000
67	A	69	ARG	1	0.884	0.932	16.882	0.180	0.180	0.000	0.000	0.000	0.000
68	A	70	TYR	0	0.040	0.024	13.316	-0.044	-0.044	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.767	-0.856	12.173	-0.074	-0.074	0.000	0.000	0.000	0.000
70	A	72	LEU	0	-0.086	-0.016	12.977	-0.056	-0.056	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.009	-0.002	14.064	-0.059	-0.059	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.762	-0.892	6.672	-2.549	-2.549	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.818	0.899	9.643	-0.123	-0.123	0.000	0.000	0.000	0.000
74	A	76	MET	0	-0.001	0.000	11.207	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.030	0.021	9.767	0.017	0.017	0.000	0.000	0.000	0.000
76	A	78	ILE	0	0.001	-0.001	5.937	-0.084	-0.084	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.008	0.010	8.583	0.067	0.067	0.000	0.000	0.000	0.000
78	A	80	LEU	0	0.004	-0.012	12.098	0.051	0.051	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.088	-0.054	8.553	-0.044	-0.044	0.000	0.000	0.000	0.000
80	A	82	ARG	1	0.769	0.866	7.916	1.062	1.062	0.000	0.000	0.000	0.000
81	A	83	PRO	0	0.038	0.011	12.177	0.051	0.051	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.038	0.014	15.126	0.018	0.018	0.000	0.000	0.000	0.000
83	A	85	VAL	0	-0.034	-0.012	14.854	0.051	0.051	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.706	-0.811	17.942	-0.326	-0.326	0.000	0.000	0.000	0.000
85	A	87	GLY	0	0.009	0.006	19.784	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	88	VAL	0	-0.035	-0.006	18.453	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	89	LEU	0	0.015	0.015	20.385	0.030	0.030	0.000	0.000	0.000	0.000
88	A	90	GLY	0	-0.008	-0.015	22.151	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	91	THR	0	0.010	-0.014	23.689	0.021	0.021	0.000	0.000	0.000	0.000
90	A	92	PRO	0	0.064	0.008	24.581	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	93	ASP	-1	-0.805	-0.866	23.455	-0.218	-0.218	0.000	0.000	0.000	0.000
92	A	94	ILE	0	0.006	0.002	19.120	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	95	ILE	0	0.020	0.015	19.692	-0.049	-0.049	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.792	-0.890	20.991	-0.250	-0.250	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.833	-0.914	17.765	-0.308	-0.308	0.000	0.000	0.000	0.000
96	A	98	LEU	0	-0.004	-0.008	14.727	-0.050	-0.050	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.001	0.014	16.787	-0.048	-0.048	0.000	0.000	0.000	0.000
98	A	100	ALA	0	-0.005	-0.009	19.103	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.048	-0.035	13.037	0.007	0.007	0.000	0.000	0.000	0.000
100	A	102	GLY	0	-0.003	0.015	14.267	-0.071	-0.071	0.000	0.000	0.000	0.000
101	A	103	LEU	0	-0.037	-0.025	10.768	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	104	LEU	0	0.003	-0.015	14.817	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.805	-0.881	17.742	-0.352	-0.352	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-0.862	-0.904	18.209	-0.421	-0.421	0.000	0.000	0.000	0.000
105	A	107	LYS	1	0.802	0.918	14.981	0.636	0.636	0.000	0.000	0.000	0.000
106	A	108	ILE	0	-0.018	-0.019	20.382	0.025	0.025	0.000	0.000	0.000	0.000
107	A	109	VAL	0	-0.041	-0.027	22.182	-0.026	-0.026	0.000	0.000	0.000	0.000
108	A	110	VAL	0	0.011	0.002	24.303	0.026	0.026	0.000	0.000	0.000	0.000
109	A	111	GLY	0	0.020	-0.003	25.594	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	112	SER	0	-0.062	-0.070	27.576	0.018	0.018	0.000	0.000	0.000	0.000
111	A	113	MET	0	-0.007	0.008	29.360	0.001	0.001	0.000	0.000	0.000	0.000
112	A	114	ASN	0	-0.056	-0.021	33.034	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.839	0.888	27.981	0.121	0.121	0.000	0.000	0.000	0.000
114	A	116	GLY	0	0.002	0.015	33.134	0.003	0.003	0.000	0.000	0.000	0.000
115	A	117	GLY	0	0.027	0.030	35.858	0.007	0.007	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.046	-0.026	32.636	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.886	0.934	29.280	0.035	0.035	0.000	0.000	0.000	0.000
118	A	120	GLY	0	-0.028	-0.016	33.658	0.004	0.004	0.000	0.000	0.000	0.000
119	A	121	ALA	0	-0.018	0.007	36.775	0.004	0.004	0.000	0.000	0.000	0.000
120	A	122	SER	0	-0.023	-0.029	39.031	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	123	PHE	0	0.031	0.012	38.964	0.002	0.002	0.000	0.000	0.000	0.000
122	A	124	GLU	-1	-0.803	-0.857	35.703	-0.055	-0.055	0.000	0.000	0.000	0.000
123	A	125	MET	0	0.030	0.023	38.264	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	126	ASP	-1	-0.823	-0.880	40.859	-0.058	-0.058	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.829	-0.898	35.340	-0.084	-0.084	0.000	0.000	0.000	0.000
126	A	128	ARG	1	0.856	0.895	37.986	0.052	0.052	0.000	0.000	0.000	0.000
127	A	129	TYR	0	0.056	0.007	36.669	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	130	THR	0	-0.056	-0.030	34.069	0.003	0.003	0.000	0.000	0.000	0.000
129	A	131	GLY	0	-0.011	0.014	31.638	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	132	TYR	0	-0.022	-0.004	26.490	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	133	ASN	0	0.047	0.037	32.466	0.001	0.001	0.000	0.000	0.000	0.000
132	A	134	VAL	0	0.090	0.035	34.813	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	135	SER	0	-0.029	0.002	35.946	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	136	SER	0	-0.002	-0.030	32.714	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	137	MET	0	-0.061	-0.001	31.018	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	138	VAL	0	0.051	0.029	31.559	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.906	-0.934	32.969	-0.154	-0.154	0.000	0.000	0.000	0.000
138	A	140	ARG	1	0.793	0.869	26.600	0.198	0.198	0.000	0.000	0.000	0.000
139	A	141	GLY	0	0.020	0.032	28.334	-0.015	-0.015	0.000	0.000	0.000	0.000
140	A	142	VAL	0	-0.055	-0.025	26.806	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.749	-0.845	25.722	-0.252	-0.252	0.000	0.000	0.000	0.000
142	A	144	PHE	0	-0.011	-0.011	28.192	0.011	0.011	0.000	0.000	0.000	0.000
143	A	145	ALA	0	0.015	0.000	29.515	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	146	LYS	1	0.812	0.888	28.292	0.133	0.133	0.000	0.000	0.000	0.000
145	A	147	THR	0	0.062	0.011	31.416	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.080	-0.036	31.326	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	149	VAL	0	0.006	0.004	34.262	0.004	0.004	0.000	0.000	0.000	0.000
148	A	150	ARG	1	0.819	0.889	35.439	0.067	0.067	0.000	0.000	0.000	0.000
149	A	151	ILE	0	0.002	0.001	38.660	0.001	0.001	0.000	0.000	0.000	0.000
150	A	152	ASN	0	0.053	0.030	42.377	0.004	0.004	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.025	0.003	44.293	0.001	0.001	0.000	0.000	0.000	0.000
152	A	154	SER	0	-0.097	-0.050	46.779	0.003	0.003	0.000	0.000	0.000	0.000
153	A	155	ASP	-1	-0.825	-0.907	44.487	-0.037	-0.037	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.032	0.007	46.773	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	157	GLY	0	0.015	0.006	44.612	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	158	THR	0	0.026	0.003	43.472	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	159	ALA	0	-0.012	0.003	44.554	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	160	PRO	0	0.022	0.012	44.774	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	161	THR	0	0.004	0.000	39.524	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	162	LEU	0	0.007	0.010	41.659	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.916	-0.954	43.849	-0.057	-0.057	0.000	0.000	0.000	0.000
162	A	164	ALA	0	-0.016	-0.007	41.647	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	165	THR	0	0.016	0.000	39.169	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.014	0.019	40.908	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	167	HIS	0	-0.095	-0.055	43.627	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	168	ALA	0	0.013	0.009	37.966	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	169	VAL	0	0.015	0.006	39.208	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	170	ASN	0	0.001	0.004	40.743	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	171	GLU	-1	-0.940	-0.983	39.998	-0.102	-0.102	0.000	0.000	0.000	0.000
170	A	172	ALA	0	-0.015	-0.007	37.341	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.015	0.009	38.963	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	174	ALA	0	-0.046	-0.017	41.457	0.000	0.000	0.000	0.000	0.000	0.000
173	A	175	ALA	0	-0.066	-0.034	38.562	0.000	0.000	0.000	0.000	0.000	0.000
174	A	176	GLN	0	-0.062	-0.025	38.680	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	177	LEU	0	-0.009	0.009	32.166	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	178	PRO	0	-0.008	-0.005	32.415	0.007	0.007	0.000	0.000	0.000	0.000
177	A	179	ILE	0	0.021	0.002	33.364	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	180	MET	0	-0.010	0.004	27.239	0.007	0.007	0.000	0.000	0.000	0.000
179	A	181	LEU	0	0.005	-0.003	32.809	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.784	-0.882	29.202	-0.132	-0.132	0.000	0.000	0.000	0.000
181	A	183	PRO	0	-0.019	-0.005	33.452	0.004	0.004	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.022	0.003	31.691	0.000	0.000	0.000	0.000	0.000	0.000
183	A	185	MET	0	0.039	0.039	37.835	0.002	0.002	0.000	0.000	0.000	0.000
184	A	186	SER	0	-0.016	-0.027	38.403	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	187	ASN	0	-0.020	-0.011	40.983	0.000	0.000	0.000	0.000	0.000	0.000
186	A	188	TRP	0	-0.038	-0.021	41.237	0.001	0.001	0.000	0.000	0.000	0.000
187	A	189	VAL	0	0.028	0.003	41.916	0.002	0.002	0.000	0.000	0.000	0.000
188	A	190	ASN	0	-0.027	-0.016	42.155	0.000	0.000	0.000	0.000	0.000	0.000
189	A	191	GLY	0	-0.004	-0.005	42.614	0.002	0.002	0.000	0.000	0.000	0.000
190	A	192	LYS	1	0.900	0.950	37.441	0.007	0.007	0.000	0.000	0.000	0.000
191	A	193	VAL	0	0.048	0.034	37.810	0.001	0.001	0.000	0.000	0.000	0.000
192	A	194	VAL	0	-0.038	-0.015	37.144	0.000	0.000	0.000	0.000	0.000	0.000
193	A	195	ASN	0	0.022	0.007	34.214	0.001	0.001	0.000	0.000	0.000	0.000
194	A	196	ASP	-1	-0.839	-0.903	37.783	-0.031	-0.031	0.000	0.000	0.000	0.000
195	A	197	LEU	0	-0.019	-0.018	33.911	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	198	SER	0	-0.031	-0.031	37.960	0.000	0.000	0.000	0.000	0.000	0.000
197	A	199	THR	0	0.011	-0.015	40.473	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	200	ASP	-1	-0.822	-0.909	41.471	-0.039	-0.039	0.000	0.000	0.000	0.000
199	A	201	ALA	0	-0.001	0.017	41.979	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	202	VAL	0	0.011	0.008	37.138	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	203	ILE	0	0.055	0.047	40.093	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	204	GLN	0	-0.029	-0.017	42.602	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	205	SER	0	-0.092	-0.062	39.664	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	206	VAL	0	0.026	0.008	38.414	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	207	ALA	0	0.002	-0.002	40.951	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	208	ILE	0	-0.048	-0.022	44.210	0.001	0.001	0.000	0.000	0.000	0.000
207	A	209	ALA	0	0.000	-0.006	39.692	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	210	ALA	0	-0.003	-0.008	41.841	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	211	GLY	0	-0.008	0.004	42.962	0.000	0.000	0.000	0.000	0.000	0.000
210	A	212	LEU	0	-0.096	-0.041	41.485	0.002	0.002	0.000	0.000	0.000	0.000
211	A	213	GLY	0	0.056	0.011	43.031	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	214	ASN	0	-0.079	-0.040	45.263	0.001	0.001	0.000	0.000	0.000	0.000
213	A	215	ASP	-1	-0.812	-0.889	44.779	-0.081	-0.081	0.000	0.000	0.000	0.000
214	A	216	SER	0	-0.003	-0.016	42.024	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	217	SER	0	-0.092	-0.061	41.734	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	218	TYR	0	0.043	0.027	37.206	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	219	THR	0	-0.019	-0.006	36.881	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	220	TRP	0	0.012	-0.002	30.649	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	221	MET	0	-0.005	0.007	34.560	0.002	0.002	0.000	0.000	0.000	0.000
220	A	222	LYS	1	0.806	0.901	26.531	0.144	0.144	0.000	0.000	0.000	0.000
221	A	223	LEU	0	0.038	0.007	31.557	0.006	0.006	0.000	0.000	0.000	0.000
222	A	224	PRO	0	-0.023	-0.006	30.915	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	225	VAL	0	-0.003	-0.002	29.038	0.002	0.002	0.000	0.000	0.000	0.000
224	A	226	VAL	0	-0.014	-0.006	31.805	0.005	0.005	0.000	0.000	0.000	0.000
225	A	227	GLU	-1	-0.847	-0.930	35.192	-0.032	-0.032	0.000	0.000	0.000	0.000
226	A	228	GLU	-1	-0.870	-0.927	37.997	-0.035	-0.035	0.000	0.000	0.000	0.000
227	A	229	MET	0	0.012	0.001	33.478	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	230	GLU	-1	-0.890	-0.951	37.482	-0.056	-0.056	0.000	0.000	0.000	0.000
229	A	231	ARG	1	0.813	0.895	39.573	0.035	0.035	0.000	0.000	0.000	0.000
230	A	232	VAL	0	-0.041	-0.019	37.814	0.000	0.000	0.000	0.000	0.000	0.000
231	A	233	MET	0	-0.022	0.003	35.926	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.931	-0.961	39.653	-0.049	-0.049	0.000	0.000	0.000	0.000
233	A	235	SER	0	-0.076	-0.047	41.570	0.003	0.003	0.000	0.000	0.000	0.000
234	A	236	THR	0	-0.045	-0.026	39.930	0.000	0.000	0.000	0.000	0.000	0.000
235	A	237	THR	0	-0.015	-0.008	40.911	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	238	MET	0	-0.016	0.007	38.329	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	239	PRO	0	-0.019	0.013	34.095	0.001	0.001	0.000	0.000	0.000	0.000
238	A	240	THR	0	0.026	-0.002	33.255	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	241	LEU	0	-0.052	-0.022	27.665	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	242	LEU	0	0.029	0.016	27.684	0.009	0.009	0.000	0.000	0.000	0.000
241	A	243	LEU	0	-0.034	-0.023	26.291	-0.019	-0.019	0.000	0.000	0.000	0.000
242	A	244	GLY	0	0.068	0.038	24.882	0.013	0.013	0.000	0.000	0.000	0.000
243	A	245	GLY	0	0.012	0.011	25.154	-0.013	-0.013	0.000	0.000	0.000	0.000
244	A	246	GLU	-1	-0.880	-0.945	25.149	-0.063	-0.063	0.000	0.000	0.000	0.000
245	A	247	GLY	0	-0.041	-0.020	23.941	0.002	0.002	0.000	0.000	0.000	0.000
246	A	248	GLY	0	0.041	0.027	24.889	0.001	0.001	0.000	0.000	0.000	0.000
247	A	249	ASN	0	-0.086	-0.069	25.570	0.008	0.008	0.000	0.000	0.000	0.000
248	A	250	ASP	-1	-0.855	-0.913	26.936	0.012	0.012	0.000	0.000	0.000	0.000
249	A	251	PRO	0	0.028	0.012	21.705	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	252	ASP	-1	-0.887	-0.941	23.460	0.005	0.005	0.000	0.000	0.000	0.000
251	A	253	ALA	0	0.000	-0.001	24.891	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	254	THR	0	-0.030	-0.012	24.635	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	255	PHE	0	0.012	0.006	18.607	-0.015	-0.015	0.000	0.000	0.000	0.000
254	A	256	ALA	0	0.044	0.019	24.755	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	257	SER	0	-0.080	-0.049	28.113	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	258	TRP	0	-0.010	-0.027	21.223	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	259	GLU	-1	-0.931	-0.967	26.963	-0.080	-0.080	0.000	0.000	0.000	0.000
258	A	260	HIS	0	-0.019	0.000	28.350	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	261	ALA	0	0.040	0.017	30.956	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	262	LEU	0	-0.025	-0.012	25.925	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	263	THR	0	-0.080	-0.054	30.318	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	264	LEU	0	-0.014	0.019	33.262	0.003	0.003	0.000	0.000	0.000	0.000
263	A	265	PRO	0	0.007	-0.014	35.448	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	266	GLY	0	0.023	0.019	36.651	0.001	0.001	0.000	0.000	0.000	0.000
265	A	267	VAL	0	0.007	0.011	30.628	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	268	ARG	1	0.876	0.939	30.303	0.128	0.128	0.000	0.000	0.000	0.000
267	A	269	GLY	0	0.046	0.016	26.905	-0.012	-0.012	0.000	0.000	0.000	0.000
268	A	270	LEU	0	0.010	0.024	22.760	0.013	0.013	0.000	0.000	0.000	0.000
269	A	271	THR	0	-0.041	-0.031	23.622	-0.018	-0.018	0.000	0.000	0.000	0.000
270	A	272	VAL	0	0.009	0.018	21.195	0.022	0.022	0.000	0.000	0.000	0.000
271	A	273	GLY	0	0.030	0.008	19.489	-0.035	-0.035	0.000	0.000	0.000	0.000
272	A	274	ARG	1	0.828	0.891	18.812	0.099	0.099	0.000	0.000	0.000	0.000
273	A	275	THR	0	0.034	0.039	19.941	0.012	0.012	0.000	0.000	0.000	0.000
274	A	276	LEU	0	-0.026	-0.007	16.237	0.005	0.005	0.000	0.000	0.000	0.000
275	A	277	LEU	0	-0.006	-0.015	13.949	-0.035	-0.035	0.000	0.000	0.000	0.000
276	A	278	TYR	0	-0.026	-0.042	14.406	0.032	0.032	0.000	0.000	0.000	0.000
277	A	279	PRO	0	0.058	0.038	14.142	0.008	0.008	0.000	0.000	0.000	0.000
278	A	280	GLN	0	-0.008	0.006	17.002	0.013	0.013	0.000	0.000	0.000	0.000
279	A	281	ASP	-1	-0.875	-0.950	14.875	0.164	0.164	0.000	0.000	0.000	0.000
280	A	282	GLY	0	-0.032	-0.014	12.564	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	283	ASP	-1	-0.880	-0.937	9.695	0.083	0.083	0.000	0.000	0.000	0.000
282	A	284	VAL	0	0.001	-0.011	9.770	-0.081	-0.081	0.000	0.000	0.000	0.000
283	A	285	ALA	0	-0.015	0.004	7.785	-0.112	-0.112	0.000	0.000	0.000	0.000
284	A	286	ALA	0	0.028	0.015	9.925	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	287	ALA	0	0.008	0.020	12.720	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	288	VAL	0	0.002	-0.009	12.835	0.007	0.007	0.000	0.000	0.000	0.000
287	A	289	ASP	-1	-0.749	-0.840	12.281	-0.568	-0.568	0.000	0.000	0.000	0.000
288	A	290	THR	0	-0.112	-0.043	14.946	0.037	0.037	0.000	0.000	0.000	0.000
289	A	291	ALA	0	0.035	0.016	17.890	0.017	0.017	0.000	0.000	0.000	0.000
290	A	292	ALA	0	-0.047	-0.023	17.056	0.013	0.013	0.000	0.000	0.000	0.000
291	A	293	ARG	1	0.902	0.926	16.426	0.225	0.225	0.000	0.000	0.000	0.000
292	A	294	LEU	0	0.002	0.017	20.652	0.020	0.020	0.000	0.000	0.000	0.000
293	A	295	VAL	0	-0.081	-0.031	22.648	0.014	0.014	0.000	0.000	0.000	0.000
294	A	296	HIS	1	0.770	0.838	21.711	0.257	0.257	0.000	0.000	0.000	0.000
295	A	297	THR	0	0.011	0.022	22.406	-0.014	-0.014	0.000	0.000	0.000	0.000
296	A	298	ASP	-1	-0.953	-0.997	20.299	-0.253	-0.253	0.000	0.000	0.000	0.000
297	A	299	ILE	0	-0.069	-0.016	23.326	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:PRO)