FMO DATABASE

FMODB ID: R5LJ8

Calculation Name: 4FZN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FZN

Chain ID: A

ChEMBL ID:

UniProt ID: Q88A25

Base Structure: X-ray

Registration Date: 2023-03-14

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	OptHSide
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	276
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3365490.461915
FMO2-HF: Nuclear repulsion	3262235.149694
FMO2-HF: Total energy	-103255.312221
FMO2-MP2: Total energy	-103558.945158

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:2:PRO)

Summations of interaction energy for fragment #1(A:2: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.
-11.268	-7.409	6.016	-4.304	-5.572	-0.028

Interaction energy analysis for fragmet #1(A:2:PRO)

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 : -0.007

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	4	GLU	-1	-0.922	-0.953	3.883	-2.367	-0.396	-0.009	-0.966	-0.996	0.005
4	A	5	LEU	0	0.004	0.011	6.127	0.192	0.192	0.000	0.000	0.000	0.000
5	A	6	PRO	0	-0.031	-0.011	8.816	0.242	0.242	0.000	0.000	0.000	0.000
6	A	7	PRO	0	0.044	0.019	12.532	0.015	0.015	0.000	0.000	0.000	0.000
7	A	8	THR	0	-0.056	-0.031	14.822	0.043	0.043	0.000	0.000	0.000	0.000
8	A	9	TYR	0	-0.005	0.005	12.220	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.017	-0.011	14.613	0.033	0.033	0.000	0.000	0.000	0.000
10	A	11	THR	0	-0.006	-0.023	14.217	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	12	PRO	0	-0.012	-0.001	14.574	0.053	0.053	0.000	0.000	0.000	0.000
12	A	13	TYR	0	-0.022	-0.017	15.911	0.045	0.045	0.000	0.000	0.000	0.000
13	A	14	PRO	0	0.016	-0.003	18.134	0.010	0.010	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.779	-0.913	18.414	-0.073	-0.073	0.000	0.000	0.000	0.000
15	A	16	ILE	0	-0.085	-0.030	20.364	0.021	0.021	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.021	-0.016	24.016	0.005	0.005	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.025	-0.018	21.341	0.005	0.005	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.014	0.016	20.673	0.010	0.010	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.028	0.009	20.821	0.015	0.015	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.050	-0.017	21.693	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.066	0.042	25.146	0.003	0.003	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.032	0.008	18.911	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	24	TYR	0	0.024	-0.001	16.876	-0.030	-0.030	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.832	0.915	22.373	0.046	0.046	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.040	-0.027	25.903	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	27	GLN	0	-0.017	-0.001	28.845	0.006	0.006	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.900	-0.939	32.374	-0.033	-0.033	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.049	-0.042	35.612	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	30	SER	0	0.002	0.023	38.821	0.001	0.001	0.000	0.000	0.000	0.000
30	A	31	SER	0	0.025	-0.035	41.214	0.000	0.000	0.000	0.000	0.000	0.000
31	A	32	GLY	0	-0.003	0.023	38.708	0.001	0.001	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.054	-0.027	39.797	0.004	0.004	0.000	0.000	0.000	0.000
33	A	34	SER	0	0.008	0.002	37.765	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	35	PHE	0	-0.014	-0.009	34.255	0.002	0.002	0.000	0.000	0.000	0.000
35	A	36	PRO	0	0.001	-0.008	40.062	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	37	ARG	1	1.004	0.995	38.976	0.008	0.008	0.000	0.000	0.000	0.000
37	A	38	GLY	0	-0.017	0.004	37.481	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	39	MET	0	-0.064	-0.012	36.128	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	GLN	0	0.062	0.042	28.135	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.026	-0.030	30.397	0.005	0.005	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.063	0.016	30.909	0.004	0.004	0.000	0.000	0.000	0.000
42	A	43	VAL	0	0.017	0.017	27.839	0.005	0.005	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.014	0.012	26.727	0.005	0.005	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.001	-0.018	27.015	0.008	0.008	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.019	-0.003	27.936	0.010	0.010	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.035	0.020	23.239	0.010	0.010	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.024	-0.006	23.100	0.017	0.017	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.022	-0.009	24.761	0.014	0.014	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.011	0.004	24.677	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.043	0.031	20.817	0.010	0.010	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.837	-0.902	20.064	0.202	0.202	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.054	-0.010	21.309	0.017	0.017	0.000	0.000	0.000	0.000
53	A	54	TYR	0	0.002	-0.022	19.490	0.009	0.009	0.000	0.000	0.000	0.000
54	A	55	CYS	0	-0.031	0.003	15.788	0.006	0.006	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.012	-0.012	16.989	0.035	0.035	0.000	0.000	0.000	0.000
56	A	57	PRO	0	0.051	0.017	16.940	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	58	ASN	0	-0.040	-0.016	18.201	-0.038	-0.038	0.000	0.000	0.000	0.000
58	A	59	CYS	0	-0.037	0.011	17.806	-0.041	-0.041	0.000	0.000	0.000	0.000
59	A	60	LEU	0	0.019	0.010	19.752	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.072	0.043	21.222	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.023	-0.022	23.222	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	63	PHE	0	-0.038	-0.015	22.025	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	64	GLN	0	-0.014	-0.038	24.102	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.833	-0.910	26.352	0.040	0.040	0.000	0.000	0.000	0.000
65	A	66	GLN	0	-0.069	-0.022	26.573	0.001	0.001	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.007	0.005	26.925	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.887	0.939	28.875	-0.034	-0.034	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.840	0.917	28.819	-0.043	-0.043	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.807	-0.878	30.825	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	71	SER	0	-0.012	-0.010	32.807	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	72	PHE	0	0.005	0.001	24.826	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.060	0.032	29.976	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.034	-0.030	29.478	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	75	GLN	0	0.022	0.009	27.890	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	76	SER	0	-0.025	-0.033	26.500	0.005	0.005	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.868	0.925	24.851	0.046	0.046	0.000	0.000	0.000	0.000
77	A	78	VAL	0	-0.004	0.005	23.943	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.038	0.026	22.628	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.001	0.015	19.152	0.004	0.004	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.815	0.888	19.115	0.066	0.066	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.046	-0.038	18.945	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	83	PHE	0	-0.008	-0.013	16.121	0.005	0.005	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.008	0.018	14.593	0.002	0.002	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.005	0.006	13.779	-0.038	-0.038	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.027	0.003	13.779	-0.025	-0.025	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.680	-0.801	9.387	-0.216	-0.216	0.000	0.000	0.000	0.000
87	A	88	GLN	0	0.000	-0.026	9.193	-0.101	-0.101	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.747	0.853	9.622	0.079	0.079	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.911	-0.958	6.149	1.004	1.004	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.013	-0.001	5.364	0.024	0.024	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.807	-0.845	6.207	-0.977	-0.977	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.019	0.021	5.437	0.117	0.117	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.804	0.876	6.299	0.098	0.098	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.811	-0.893	8.707	0.595	0.595	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.029	0.026	10.224	-0.142	-0.142	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.837	0.885	11.566	-0.304	-0.304	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.054	-0.058	14.341	-0.074	-0.074	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.032	0.024	12.875	-0.047	-0.047	0.000	0.000	0.000	0.000
99	A	100	TYR	0	-0.011	-0.027	14.900	-0.044	-0.044	0.000	0.000	0.000	0.000
100	A	101	ASN	0	0.021	0.017	17.040	-0.032	-0.032	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.806	-0.850	16.878	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	103	ILE	0	-0.008	-0.003	15.972	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	104	ALA	0	0.014	-0.005	20.172	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.058	-0.054	22.683	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.746	-0.859	23.123	-0.033	-0.033	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.011	-0.004	22.912	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	108	GLY	0	-0.016	-0.019	26.375	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.838	0.906	24.686	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.031	-0.002	29.411	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	111	GLN	0	0.057	0.020	31.228	0.005	0.005	0.000	0.000	0.000	0.000
111	A	112	GLN	0	0.004	0.016	33.426	0.002	0.002	0.000	0.000	0.000	0.000
112	A	113	ILE	0	0.044	0.013	33.263	0.003	0.003	0.000	0.000	0.000	0.000
113	A	114	ASN	0	0.022	0.001	31.979	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.786	-0.894	28.761	-0.061	-0.061	0.000	0.000	0.000	0.000
115	A	116	ASN	0	0.011	0.016	27.741	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.060	-0.010	27.827	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	118	ILE	0	0.051	0.021	20.609	0.004	0.004	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.812	0.919	22.996	0.104	0.104	0.000	0.000	0.000	0.000
119	A	120	TYR	0	0.015	-0.039	17.579	0.010	0.010	0.000	0.000	0.000	0.000
120	A	121	PRO	0	0.001	0.017	19.407	0.006	0.006	0.000	0.000	0.000	0.000
121	A	122	PRO	0	0.044	0.019	19.673	-0.028	-0.028	0.000	0.000	0.000	0.000
122	A	123	GLY	0	-0.030	-0.030	19.251	-0.028	-0.028	0.000	0.000	0.000	0.000
123	A	124	ASN	0	0.022	0.019	15.634	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	125	HIS	1	0.801	0.889	13.725	0.274	0.274	0.000	0.000	0.000	0.000
125	A	126	VAL	0	0.006	-0.005	7.527	-0.040	-0.040	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.032	-0.003	8.636	0.086	0.086	0.000	0.000	0.000	0.000
127	A	128	SER	0	0.006	-0.032	5.195	-0.562	-0.562	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.003	-0.011	3.856	-0.865	-0.668	0.000	-0.058	-0.138	0.000
129	A	130	GLY	0	-0.005	0.022	6.110	0.578	0.578	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.081	-0.040	7.606	-0.315	-0.315	0.000	0.000	0.000	0.000
131	A	132	MET	0	0.001	-0.019	11.198	-0.112	-0.112	0.000	0.000	0.000	0.000
132	A	133	THR	0	0.022	0.033	8.701	-0.166	-0.166	0.000	0.000	0.000	0.000
133	A	134	PRO	0	0.030	0.015	10.945	-0.064	-0.064	0.000	0.000	0.000	0.000
134	A	135	PHE	0	0.004	-0.003	14.222	-0.023	-0.023	0.000	0.000	0.000	0.000
135	A	136	HIS	0	-0.020	0.008	10.935	0.010	0.010	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.055	0.021	14.015	-0.021	-0.021	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.011	0.006	15.527	0.006	0.006	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.038	-0.030	17.690	0.004	0.004	0.000	0.000	0.000	0.000
139	A	140	HIS	0	-0.028	0.005	16.725	0.015	0.015	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.005	0.016	18.868	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	MET	0	-0.046	-0.025	21.446	0.017	0.017	0.000	0.000	0.000	0.000
142	A	143	PHE	0	-0.007	-0.028	21.490	0.012	0.012	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.010	0.010	20.934	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.059	-0.031	21.793	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.048	0.021	23.565	0.003	0.003	0.000	0.000	0.000	0.000
146	A	147	ALA	0	-0.057	-0.010	21.219	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.004	0.016	18.469	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.014	0.001	12.824	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	150	THR	0	0.024	0.003	9.720	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	151	PHE	0	0.009	-0.012	6.518	0.050	0.050	0.000	0.000	0.000	0.000
151	A	152	PRO	0	0.035	0.020	5.465	0.259	0.259	0.000	0.000	0.000	0.000
152	A	153	ILE	0	0.027	0.013	6.328	-0.264	-0.264	0.000	0.000	0.000	0.000
153	A	154	GLN	0	-0.055	-0.039	2.891	-0.557	-0.034	0.101	-0.142	-0.483	0.001
154	A	155	ASN	0	-0.002	0.009	2.072	-8.594	-7.582	5.919	-3.145	-3.787	-0.034
155	A	156	VAL	0	-0.004	0.014	3.899	1.073	1.229	0.005	0.007	-0.168	0.000
156	A	157	GLY	0	0.017	0.026	5.713	0.352	0.352	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.043	-0.018	6.648	0.114	0.114	0.000	0.000	0.000	0.000
158	A	159	ASN	0	-0.032	-0.030	8.573	0.072	0.072	0.000	0.000	0.000	0.000
159	A	160	VAL	0	-0.011	0.009	11.295	0.015	0.015	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.793	-0.880	14.340	0.030	0.030	0.000	0.000	0.000	0.000
161	A	162	ILE	0	0.036	-0.003	17.145	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	163	ARG	1	0.856	0.893	19.842	-0.027	-0.027	0.000	0.000	0.000	0.000
163	A	164	GLY	0	-0.025	-0.003	21.348	0.005	0.005	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.034	-0.003	18.889	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	166	PRO	0	0.012	-0.005	23.212	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.855	-0.923	25.652	-0.063	-0.063	0.000	0.000	0.000	0.000
167	A	168	VAL	0	0.016	0.003	21.544	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	MET	0	-0.029	0.003	24.744	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	ASN	0	-0.060	-0.029	26.930	0.002	0.002	0.000	0.000	0.000	0.000
170	A	171	VAL	0	0.021	0.021	27.246	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	ILE	0	-0.012	0.000	23.886	0.002	0.002	0.000	0.000	0.000	0.000
172	A	173	GLN	0	-0.047	-0.016	28.415	0.004	0.004	0.000	0.000	0.000	0.000
173	A	174	SER	0	0.042	0.018	31.755	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	ALA	0	-0.061	-0.024	33.925	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.891	0.919	29.350	0.052	0.052	0.000	0.000	0.000	0.000
176	A	177	PRO	0	-0.021	0.004	33.511	0.004	0.004	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.005	-0.029	34.474	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.048	0.049	32.301	0.002	0.002	0.000	0.000	0.000	0.000
179	A	180	THR	0	0.028	0.015	28.836	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	SER	0	0.023	-0.009	29.121	0.004	0.004	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.012	0.009	27.306	0.001	0.001	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.041	-0.014	22.717	0.007	0.007	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.790	-0.869	22.732	-0.184	-0.184	0.000	0.000	0.000	0.000
184	A	185	VAL	0	-0.005	0.023	22.927	0.007	0.007	0.000	0.000	0.000	0.000
185	A	186	ASN	0	0.036	-0.002	21.116	-0.029	-0.029	0.000	0.000	0.000	0.000
186	A	187	PHE	0	-0.032	-0.024	17.394	0.018	0.018	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.037	0.033	20.010	-0.022	-0.022	0.000	0.000	0.000	0.000
188	A	189	TYR	0	0.007	-0.039	14.064	0.020	0.020	0.000	0.000	0.000	0.000
189	A	190	ASP	-1	-0.745	-0.847	17.714	-0.100	-0.100	0.000	0.000	0.000	0.000
190	A	191	VAL	0	-0.020	-0.022	11.879	0.020	0.020	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.037	0.032	13.748	0.024	0.024	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.758	0.885	16.208	0.090	0.090	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.793	-0.876	11.562	-0.045	-0.045	0.000	0.000	0.000	0.000
194	A	195	SER	0	0.036	0.016	9.673	0.085	0.085	0.000	0.000	0.000	0.000
195	A	196	ASN	0	0.039	0.004	12.170	-0.071	-0.071	0.000	0.000	0.000	0.000
196	A	197	ALA	0	0.026	0.008	11.180	-0.036	-0.036	0.000	0.000	0.000	0.000
197	A	198	SER	0	0.013	-0.031	8.755	-0.028	-0.028	0.000	0.000	0.000	0.000
198	A	199	TRP	0	-0.077	-0.031	11.792	-0.053	-0.053	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.043	-0.018	15.199	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.046	-0.021	12.888	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.015	-0.016	11.534	-0.036	-0.036	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.004	0.029	15.825	0.007	0.007	0.000	0.000	0.000	0.000
203	A	204	ASN	0	-0.105	-0.072	17.156	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	205	ILE	0	0.055	0.033	13.326	-0.018	-0.018	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.041	-0.031	17.609	0.040	0.040	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.005	0.010	13.430	-0.046	-0.046	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.828	0.869	16.634	0.250	0.250	0.000	0.000	0.000	0.000
208	A	209	LEU	0	-0.038	-0.008	17.104	-0.025	-0.025	0.000	0.000	0.000	0.000
209	A	210	VAL	0	0.011	0.004	18.191	0.011	0.011	0.000	0.000	0.000	0.000
210	A	211	GLY	0	0.045	0.006	19.806	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	212	THR	0	-0.030	-0.011	22.222	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.033	-0.014	24.190	0.002	0.002	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.912	-0.944	26.673	-0.026	-0.026	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.900	0.953	29.117	0.030	0.030	0.000	0.000	0.000	0.000
215	A	216	ASN	0	0.031	0.010	30.020	0.003	0.003	0.000	0.000	0.000	0.000
216	A	217	ALA	0	0.004	0.011	34.122	0.002	0.002	0.000	0.000	0.000	0.000
217	A	218	SER	0	-0.047	-0.017	36.225	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.029	-0.018	34.875	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	220	ALA	0	-0.041	0.010	29.507	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	221	TRP	0	0.026	-0.013	24.512	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	222	THR	0	-0.001	0.022	22.840	0.005	0.005	0.000	0.000	0.000	0.000
222	A	223	PHE	0	-0.003	0.014	18.846	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	224	SER	0	-0.028	-0.012	19.223	0.008	0.008	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.036	0.007	17.995	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.845	-0.874	14.320	-0.288	-0.288	0.000	0.000	0.000	0.000
226	A	227	ILE	0	0.015	0.008	12.549	0.019	0.019	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.826	0.886	12.854	0.271	0.271	0.000	0.000	0.000	0.000
228	A	229	ALA	0	0.033	0.008	12.639	0.059	0.059	0.000	0.000	0.000	0.000
229	A	230	PHE	0	-0.052	-0.021	14.476	-0.019	-0.019	0.000	0.000	0.000	0.000
230	A	231	ASN	0	-0.013	-0.008	16.159	-0.049	-0.049	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.028	0.027	16.321	0.048	0.048	0.000	0.000	0.000	0.000
232	A	233	VAL	0	-0.027	-0.029	18.058	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	234	TYR	0	0.028	0.032	17.079	0.024	0.024	0.000	0.000	0.000	0.000
234	A	235	ASP	-1	-0.861	-0.947	19.617	-0.115	-0.115	0.000	0.000	0.000	0.000
235	A	236	ALA	0	-0.015	-0.028	22.651	0.009	0.009	0.000	0.000	0.000	0.000
236	A	237	ASN	0	0.025	0.054	23.559	0.020	0.020	0.000	0.000	0.000	0.000
237	A	238	PRO	0	0.102	0.055	25.506	0.002	0.002	0.000	0.000	0.000	0.000
238	A	239	SER	0	-0.105	-0.071	26.586	0.008	0.008	0.000	0.000	0.000	0.000
239	A	240	ASN	0	-0.032	-0.024	23.076	0.016	0.016	0.000	0.000	0.000	0.000
240	A	241	HIS	0	0.020	0.011	19.814	0.011	0.011	0.000	0.000	0.000	0.000
241	A	242	ARG	1	0.923	0.971	23.929	0.018	0.018	0.000	0.000	0.000	0.000
242	A	243	GLY	0	-0.059	-0.026	24.930	0.010	0.010	0.000	0.000	0.000	0.000
243	A	244	TRP	0	0.016	0.010	18.037	0.007	0.007	0.000	0.000	0.000	0.000
244	A	245	LEU	0	0.034	0.015	21.231	0.016	0.016	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.026	0.026	24.347	0.008	0.008	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.928	-0.979	27.870	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	248	ASN	0	0.016	0.016	30.988	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	249	LEU	0	0.054	0.022	23.884	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	250	THR	0	-0.003	-0.021	27.811	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	251	SER	0	-0.024	0.000	28.688	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	252	LEU	0	0.013	0.023	30.131	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	253	LEU	0	-0.009	-0.033	24.280	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	254	SER	0	-0.081	-0.035	28.746	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	255	ALA	0	-0.031	-0.005	31.105	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	256	VAL	0	-0.075	-0.035	27.913	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	257	PRO	0	-0.005	0.004	29.729	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	258	PHE	0	0.045	0.009	25.457	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	259	THR	0	-0.070	-0.026	25.092	0.005	0.005	0.000	0.000	0.000	0.000
259	A	260	SER	0	0.029	0.016	23.006	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	261	TYR	0	-0.023	-0.013	16.031	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	262	SER	0	0.003	-0.002	18.739	0.007	0.007	0.000	0.000	0.000	0.000
262	A	263	ILE	0	0.004	0.004	13.078	-0.020	-0.020	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.906	-0.948	14.332	-0.462	-0.462	0.000	0.000	0.000	0.000
264	A	265	ILE	0	-0.016	-0.002	10.173	-0.123	-0.123	0.000	0.000	0.000	0.000
265	A	266	PRO	0	0.027	0.024	10.174	0.068	0.068	0.000	0.000	0.000	0.000
266	A	267	GLY	0	0.028	0.003	9.232	-0.244	-0.244	0.000	0.000	0.000	0.000
267	A	268	SER	0	-0.038	-0.051	10.317	0.073	0.073	0.000	0.000	0.000	0.000
268	A	269	LEU	0	0.028	0.013	6.732	-0.095	-0.095	0.000	0.000	0.000	0.000
269	A	270	PRO	0	-0.024	-0.012	9.694	0.051	0.051	0.000	0.000	0.000	0.000
270	A	271	VAL	0	0.035	0.021	12.415	0.035	0.035	0.000	0.000	0.000	0.000
271	A	272	THR	0	-0.025	-0.027	15.136	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	273	VAL	0	-0.028	-0.007	18.136	0.015	0.015	0.000	0.000	0.000	0.000
273	A	274	SER	0	0.018	-0.031	20.869	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	275	GLY	0	-0.001	0.007	24.597	0.005	0.005	0.000	0.000	0.000	0.000
275	A	276	ASN	0	-0.027	-0.025	27.721	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	277	LEU	0	0.018	0.037	31.536	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)