FMO DATABASE

FMODB ID: G5711

Calculation Name: 5UPB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5UPB

Chain ID: A

ChEMBL ID:

UniProt ID: A5VE83

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	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	256
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3135560.024115
FMO2-HF: Nuclear repulsion	3038970.713197
FMO2-HF: Total energy	-96589.310918
FMO2-MP2: Total energy	-96871.884041

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:ALA)

Summations of interaction energy for fragment #1(A:4: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.
-11.154	-4.104	7.343	-7.658	-6.733	-0.057

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : 0.004

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	HIS	0	-0.012	0.008	3.835	-1.312	0.226	-0.015	-0.856	-0.667	0.004
4	A	7	PHE	0	0.025	0.011	6.404	0.075	0.075	0.000	0.000	0.000	0.000
5	A	8	LEU	0	0.047	0.021	3.596	-0.283	0.041	0.015	-0.088	-0.250	0.000
6	A	9	THR	0	-0.022	-0.017	6.033	0.164	0.164	0.000	0.000	0.000	0.000
7	A	10	PRO	0	0.006	-0.009	6.749	-0.045	-0.045	0.000	0.000	0.000	0.000
8	A	11	THR	0	-0.027	-0.018	8.005	-0.030	-0.030	0.000	0.000	0.000	0.000
9	A	12	GLY	0	0.080	0.053	4.880	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	13	GLN	0	-0.036	-0.023	4.971	-0.120	-0.022	-0.001	-0.001	-0.096	0.000
11	A	14	ALA	0	-0.044	-0.023	6.746	0.058	0.058	0.000	0.000	0.000	0.000
12	A	15	SER	0	-0.027	-0.001	2.628	-1.542	-0.291	1.099	-1.043	-1.306	-0.010
13	A	16	LEU	0	-0.055	-0.032	4.466	0.071	0.200	-0.001	-0.022	-0.105	0.000
14	A	17	VAL	0	-0.040	-0.023	4.216	-0.134	0.132	-0.001	-0.105	-0.161	0.000
15	A	18	ASP	-1	-0.792	-0.881	2.238	-2.387	-1.474	5.990	-4.245	-2.658	-0.032
16	A	19	ASP	-1	-0.949	-0.980	2.769	-5.065	-2.532	0.258	-1.290	-1.501	-0.019
17	A	20	ALA	0	0.009	0.025	4.525	-0.173	-0.175	-0.001	-0.008	0.011	0.000
18	A	21	LEU	0	-0.014	-0.013	7.656	0.214	0.214	0.000	0.000	0.000	0.000
19	A	22	TYR	0	-0.063	-0.059	7.275	-0.071	-0.071	0.000	0.000	0.000	0.000
20	A	23	GLY	0	0.001	-0.002	12.558	0.007	0.007	0.000	0.000	0.000	0.000
21	A	24	TRP	0	-0.037	-0.035	12.321	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	25	GLY	0	-0.026	-0.006	18.005	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	26	ALA	0	-0.005	-0.012	21.076	0.004	0.004	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.802	-0.872	23.202	0.049	0.049	0.000	0.000	0.000	0.000
25	A	28	MET	0	-0.027	-0.009	24.073	0.006	0.006	0.000	0.000	0.000	0.000
26	A	29	LEU	0	0.007	0.027	27.439	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	30	THR	0	-0.019	-0.027	28.563	0.007	0.007	0.000	0.000	0.000	0.000
28	A	31	VAL	0	0.032	0.022	30.818	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	32	TYR	0	-0.004	0.001	30.102	0.004	0.004	0.000	0.000	0.000	0.000
30	A	33	LEU	0	0.007	0.002	33.128	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	34	ARG	1	0.845	0.910	35.362	-0.051	-0.051	0.000	0.000	0.000	0.000
32	A	35	CYS	0	-0.001	0.008	34.804	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.782	-0.901	37.414	0.057	0.057	0.000	0.000	0.000	0.000
34	A	37	PRO	0	0.007	-0.014	36.094	0.004	0.004	0.000	0.000	0.000	0.000
35	A	38	ALA	0	-0.019	-0.006	35.662	0.005	0.005	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.891	0.944	35.630	-0.052	-0.052	0.000	0.000	0.000	0.000
37	A	40	LEU	0	0.003	0.005	31.677	0.005	0.005	0.000	0.000	0.000	0.000
38	A	41	GLN	0	-0.002	-0.009	31.144	0.004	0.004	0.000	0.000	0.000	0.000
39	A	42	ALA	0	-0.021	-0.004	31.322	0.005	0.005	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.024	-0.017	27.861	0.003	0.003	0.000	0.000	0.000	0.000
41	A	44	LEU	0	-0.093	-0.026	26.802	0.012	0.012	0.000	0.000	0.000	0.000
42	A	45	PRO	0	0.000	0.014	23.112	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	46	ALA	0	0.006	-0.019	25.922	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	47	GLY	0	0.050	0.020	26.094	0.010	0.010	0.000	0.000	0.000	0.000
45	A	48	LEU	0	-0.029	0.005	24.049	0.001	0.001	0.000	0.000	0.000	0.000
46	A	49	LYS	1	0.908	0.968	28.303	-0.083	-0.083	0.000	0.000	0.000	0.000
47	A	50	VAL	0	-0.004	-0.003	31.516	0.004	0.004	0.000	0.000	0.000	0.000
48	A	51	ALA	0	-0.025	-0.012	32.752	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	52	ASP	-1	-0.814	-0.924	34.524	0.065	0.065	0.000	0.000	0.000	0.000
50	A	53	GLY	0	0.042	0.020	35.403	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	54	LEU	0	-0.041	0.000	32.749	0.000	0.000	0.000	0.000	0.000	0.000
52	A	55	CYS	0	-0.044	-0.019	30.942	0.008	0.008	0.000	0.000	0.000	0.000
53	A	56	MET	0	-0.034	-0.016	25.340	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	57	ALA	0	0.038	0.029	28.501	0.007	0.007	0.000	0.000	0.000	0.000
55	A	58	TYR	0	-0.054	-0.040	20.642	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	59	VAL	0	0.009	-0.003	25.889	0.004	0.004	0.000	0.000	0.000	0.000
57	A	60	GLY	0	0.018	0.002	24.130	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	61	ALA	0	-0.001	0.009	22.989	0.003	0.003	0.000	0.000	0.000	0.000
59	A	62	PHE	0	-0.016	-0.021	18.447	0.002	0.002	0.000	0.000	0.000	0.000
60	A	63	GLN	0	0.023	0.010	18.244	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	64	SER	0	-0.021	0.001	13.680	0.022	0.022	0.000	0.000	0.000	0.000
62	A	65	THR	0	-0.033	-0.021	14.208	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	66	SER	0	0.068	0.034	9.355	0.058	0.058	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.818	-0.893	11.850	0.026	0.026	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.896	-0.937	8.600	-0.284	-0.284	0.000	0.000	0.000	0.000
66	A	69	GLN	0	-0.036	-0.030	8.013	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	70	PRO	0	0.014	0.018	12.399	0.023	0.023	0.000	0.000	0.000	0.000
68	A	71	ALA	0	-0.019	-0.016	15.696	0.012	0.012	0.000	0.000	0.000	0.000
69	A	72	ALA	0	0.033	0.016	13.207	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	73	MET	0	-0.001	-0.010	15.250	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	74	LEU	0	-0.048	-0.013	18.000	0.001	0.001	0.000	0.000	0.000	0.000
72	A	75	ARG	1	0.932	0.953	17.139	0.073	0.073	0.000	0.000	0.000	0.000
73	A	76	ASN	0	0.006	0.007	12.795	0.007	0.007	0.000	0.000	0.000	0.000
74	A	77	PRO	0	0.070	0.042	16.469	0.010	0.010	0.000	0.000	0.000	0.000
75	A	78	ALA	0	0.003	-0.002	17.937	0.012	0.012	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.032	0.015	14.014	0.014	0.014	0.000	0.000	0.000	0.000
77	A	80	ALA	0	0.034	0.024	13.566	0.016	0.016	0.000	0.000	0.000	0.000
78	A	81	VAL	0	-0.026	-0.019	16.060	0.010	0.010	0.000	0.000	0.000	0.000
79	A	82	TYR	0	-0.027	-0.001	15.422	0.009	0.009	0.000	0.000	0.000	0.000
80	A	83	ASN	0	-0.019	-0.018	18.699	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	84	GLU	-1	-0.810	-0.905	17.642	0.212	0.212	0.000	0.000	0.000	0.000
82	A	85	ALA	0	-0.009	0.003	21.445	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	86	ALA	0	0.009	0.005	22.553	0.011	0.011	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.001	0.014	24.506	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	88	SER	0	-0.043	-0.024	24.669	0.015	0.015	0.000	0.000	0.000	0.000
86	A	89	ILE	0	0.031	0.013	26.435	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	90	ALA	0	-0.010	0.008	27.766	0.010	0.010	0.000	0.000	0.000	0.000
88	A	91	CYS	0	-0.031	-0.022	27.265	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	92	THR	0	-0.017	-0.013	29.413	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	93	HIS	0	0.006	0.004	25.758	0.000	0.000	0.000	0.000	0.000	0.000
91	A	94	GLY	0	0.028	0.017	28.204	0.000	0.000	0.000	0.000	0.000	0.000
92	A	95	ASP	-1	-0.940	-0.972	31.031	0.083	0.083	0.000	0.000	0.000	0.000
93	A	96	ARG	1	0.828	0.901	23.352	-0.150	-0.150	0.000	0.000	0.000	0.000
94	A	97	GLN	0	0.006	-0.003	28.909	0.002	0.002	0.000	0.000	0.000	0.000
95	A	98	GLY	0	0.041	0.000	25.887	0.005	0.005	0.000	0.000	0.000	0.000
96	A	99	TYR	0	-0.036	-0.041	24.681	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	100	PHE	0	0.064	0.030	21.375	0.017	0.017	0.000	0.000	0.000	0.000
98	A	101	PRO	0	-0.019	-0.012	20.024	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	102	ALA	0	0.030	0.017	21.728	0.012	0.012	0.000	0.000	0.000	0.000
100	A	103	PHE	0	-0.002	-0.003	23.092	0.003	0.003	0.000	0.000	0.000	0.000
101	A	104	VAL	0	0.038	0.018	19.072	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	105	TRP	0	-0.052	-0.032	20.794	0.005	0.005	0.000	0.000	0.000	0.000
103	A	106	VAL	0	-0.019	-0.008	15.888	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	107	ASP	-1	-0.771	-0.873	19.209	0.074	0.074	0.000	0.000	0.000	0.000
105	A	108	LYS	1	0.821	0.900	14.706	-0.072	-0.072	0.000	0.000	0.000	0.000
106	A	109	GLU	-1	-0.834	-0.930	11.917	0.075	0.075	0.000	0.000	0.000	0.000
107	A	110	TRP	0	0.037	0.021	9.472	0.062	0.062	0.000	0.000	0.000	0.000
108	A	111	SER	0	-0.021	-0.002	9.841	0.123	0.123	0.000	0.000	0.000	0.000
109	A	112	LEU	0	-0.016	0.003	12.456	0.050	0.050	0.000	0.000	0.000	0.000
110	A	113	ILE	0	0.012	0.001	7.370	0.048	0.048	0.000	0.000	0.000	0.000
111	A	114	ARG	1	0.936	0.977	8.168	-0.232	-0.232	0.000	0.000	0.000	0.000
112	A	115	GLY	0	-0.020	-0.017	9.063	0.061	0.061	0.000	0.000	0.000	0.000
113	A	116	TRP	0	0.001	-0.012	11.809	0.005	0.005	0.000	0.000	0.000	0.000
114	A	117	LEU	0	-0.041	-0.011	5.941	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	118	ASN	0	0.001	0.003	10.171	0.121	0.121	0.000	0.000	0.000	0.000
116	A	119	GLY	0	-0.007	-0.006	12.524	-0.089	-0.089	0.000	0.000	0.000	0.000
117	A	120	TYR	0	-0.004	0.000	14.801	-0.063	-0.063	0.000	0.000	0.000	0.000
118	A	121	PRO	0	0.002	-0.004	15.938	0.022	0.022	0.000	0.000	0.000	0.000
119	A	122	LYS	1	0.823	0.913	15.135	-0.283	-0.283	0.000	0.000	0.000	0.000
120	A	123	LYS	1	0.845	0.929	17.549	-0.096	-0.096	0.000	0.000	0.000	0.000
121	A	124	ILE	0	0.024	0.004	16.105	0.006	0.006	0.000	0.000	0.000	0.000
122	A	125	GLY	0	-0.013	-0.016	19.963	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	126	ALA	0	-0.037	-0.004	22.567	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	127	ILE	0	0.008	-0.009	21.915	0.001	0.001	0.000	0.000	0.000	0.000
125	A	128	THR	0	-0.057	-0.023	25.629	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	129	LEU	0	0.039	0.025	27.249	0.001	0.001	0.000	0.000	0.000	0.000
127	A	130	ALA	0	-0.039	-0.017	28.943	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	131	ARG	1	0.888	0.918	30.357	-0.050	-0.050	0.000	0.000	0.000	0.000
129	A	132	PRO	0	-0.016	0.013	33.687	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	133	HIS	0	0.066	0.030	33.470	0.001	0.001	0.000	0.000	0.000	0.000
131	A	134	PRO	0	0.032	-0.011	35.071	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	135	TYR	0	-0.032	-0.019	36.614	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	136	ASN	0	-0.024	0.002	39.313	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	137	PRO	0	0.022	0.002	40.937	0.001	0.001	0.000	0.000	0.000	0.000
135	A	138	VAL	0	-0.038	-0.009	44.076	0.000	0.000	0.000	0.000	0.000	0.000
136	A	139	THR	0	-0.016	-0.024	40.719	0.000	0.000	0.000	0.000	0.000	0.000
137	A	140	GLY	0	-0.036	-0.006	42.004	0.001	0.001	0.000	0.000	0.000	0.000
138	A	141	GLY	0	0.039	0.025	38.259	0.001	0.001	0.000	0.000	0.000	0.000
139	A	142	LEU	0	-0.021	-0.013	33.807	0.000	0.000	0.000	0.000	0.000	0.000
140	A	143	ARG	1	0.934	0.970	38.392	-0.024	-0.024	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.907	-0.955	41.816	0.028	0.028	0.000	0.000	0.000	0.000
142	A	145	GLY	0	-0.004	-0.009	44.019	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	146	ALA	0	-0.065	-0.013	39.498	0.000	0.000	0.000	0.000	0.000	0.000
144	A	147	VAL	0	0.007	0.010	39.548	0.001	0.001	0.000	0.000	0.000	0.000
145	A	148	VAL	0	-0.038	-0.028	33.026	0.000	0.000	0.000	0.000	0.000	0.000
146	A	149	GLY	0	0.008	0.008	34.146	0.000	0.000	0.000	0.000	0.000	0.000
147	A	150	GLY	0	0.014	0.001	30.579	0.001	0.001	0.000	0.000	0.000	0.000
148	A	151	ILE	0	-0.043	-0.011	29.920	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	152	CYS	0	-0.008	0.018	26.313	0.004	0.004	0.000	0.000	0.000	0.000
150	A	153	ALA	0	0.045	0.015	27.363	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	154	ARG	1	0.834	0.897	23.396	-0.069	-0.069	0.000	0.000	0.000	0.000
152	A	155	HIS	0	-0.046	-0.023	25.593	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	156	GLY	0	0.023	0.016	28.784	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	157	PHE	0	-0.007	0.002	30.847	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	158	THR	0	0.009	-0.011	30.757	0.003	0.003	0.000	0.000	0.000	0.000
156	A	159	LEU	0	-0.031	-0.001	26.300	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	160	PHE	0	0.039	0.002	27.181	0.000	0.000	0.000	0.000	0.000	0.000
158	A	161	ARG	1	0.807	0.896	31.475	-0.039	-0.039	0.000	0.000	0.000	0.000
159	A	162	LEU	0	0.018	0.012	30.231	0.001	0.001	0.000	0.000	0.000	0.000
160	A	163	GLY	0	0.004	-0.009	33.923	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	164	LEU	0	-0.048	-0.008	35.495	0.002	0.002	0.000	0.000	0.000	0.000
162	A	165	THR	0	0.040	0.027	37.837	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	166	VAL	0	-0.047	-0.015	38.323	0.001	0.001	0.000	0.000	0.000	0.000
164	A	167	THR	0	0.005	-0.014	40.952	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	168	ARG	1	0.811	0.875	40.209	-0.043	-0.043	0.000	0.000	0.000	0.000
166	A	169	ALA	0	0.028	0.014	39.956	0.002	0.002	0.000	0.000	0.000	0.000
167	A	170	GLY	0	0.011	-0.012	38.092	0.000	0.000	0.000	0.000	0.000	0.000
168	A	171	ASP	-1	-0.869	-0.933	36.557	0.045	0.045	0.000	0.000	0.000	0.000
169	A	172	ALA	0	0.023	-0.001	33.669	0.003	0.003	0.000	0.000	0.000	0.000
170	A	173	GLY	0	0.002	0.006	34.802	0.004	0.004	0.000	0.000	0.000	0.000
171	A	174	ASP	-1	-0.803	-0.865	36.232	0.047	0.047	0.000	0.000	0.000	0.000
172	A	175	LEU	0	-0.055	-0.017	29.938	0.003	0.003	0.000	0.000	0.000	0.000
173	A	176	ARG	1	0.909	0.952	32.017	-0.062	-0.062	0.000	0.000	0.000	0.000
174	A	177	SER	0	0.000	0.012	29.155	0.006	0.006	0.000	0.000	0.000	0.000
175	A	178	ARG	1	0.814	0.895	27.835	-0.104	-0.104	0.000	0.000	0.000	0.000
176	A	179	PRO	0	-0.036	-0.015	25.797	0.008	0.008	0.000	0.000	0.000	0.000
177	A	180	ALA	0	0.041	0.034	22.924	0.012	0.012	0.000	0.000	0.000	0.000
178	A	181	THR	0	-0.055	-0.016	19.886	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	182	PHE	0	0.031	0.009	20.149	0.023	0.023	0.000	0.000	0.000	0.000
180	A	183	GLY	0	0.035	0.012	17.910	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	184	HIS	0	-0.057	-0.040	18.623	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	185	ARG	1	0.865	0.931	9.086	-0.856	-0.856	0.000	0.000	0.000	0.000
183	A	186	HIS	0	0.017	-0.002	15.709	-0.021	-0.021	0.000	0.000	0.000	0.000
184	A	187	TRP	0	-0.005	-0.008	13.115	0.038	0.038	0.000	0.000	0.000	0.000
185	A	188	PRO	0	-0.005	0.001	16.057	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	189	ALA	0	0.017	0.014	18.409	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	190	LEU	0	0.010	-0.006	20.131	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	191	HIS	0	0.017	0.025	22.122	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	192	PRO	0	0.017	0.001	22.781	0.007	0.007	0.000	0.000	0.000	0.000
190	A	193	THR	0	-0.039	-0.034	23.060	0.002	0.002	0.000	0.000	0.000	0.000
191	A	194	GLN	0	-0.014	0.000	18.472	0.009	0.009	0.000	0.000	0.000	0.000
192	A	195	THR	0	0.012	0.001	15.874	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	196	PRO	0	-0.029	0.001	16.454	0.018	0.018	0.000	0.000	0.000	0.000
194	A	197	VAL	0	-0.006	-0.010	13.338	0.008	0.008	0.000	0.000	0.000	0.000
195	A	198	SER	0	0.014	0.010	16.763	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	199	GLU	-1	-0.845	-0.894	14.395	0.395	0.395	0.000	0.000	0.000	0.000
197	A	200	LEU	0	0.051	0.042	18.210	0.031	0.031	0.000	0.000	0.000	0.000
198	A	201	VAL	0	-0.014	-0.009	14.810	0.010	0.010	0.000	0.000	0.000	0.000
199	A	202	GLU	-1	-0.742	-0.844	17.874	0.149	0.149	0.000	0.000	0.000	0.000
200	A	203	VAL	0	-0.016	-0.004	15.476	0.034	0.034	0.000	0.000	0.000	0.000
201	A	204	ASN	0	-0.035	-0.042	17.702	-0.051	-0.051	0.000	0.000	0.000	0.000
202	A	205	ARG	1	0.895	0.958	18.091	-0.142	-0.142	0.000	0.000	0.000	0.000
203	A	206	SER	0	0.016	0.006	17.752	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	207	ASP	-1	-0.892	-0.936	19.764	0.066	0.066	0.000	0.000	0.000	0.000
205	A	208	LEU	0	-0.009	-0.009	21.224	0.018	0.018	0.000	0.000	0.000	0.000
206	A	209	ARG	1	0.945	0.986	23.923	-0.062	-0.062	0.000	0.000	0.000	0.000
207	A	210	VAL	0	0.016	-0.001	26.041	0.006	0.006	0.000	0.000	0.000	0.000
208	A	211	GLY	0	-0.030	-0.016	28.736	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	212	ASP	-1	-0.901	-0.959	31.352	0.046	0.046	0.000	0.000	0.000	0.000
210	A	213	ILE	0	-0.018	0.006	32.477	0.002	0.002	0.000	0.000	0.000	0.000
211	A	214	TRP	0	0.002	0.007	34.631	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	215	ALA	0	0.043	0.025	36.303	0.004	0.004	0.000	0.000	0.000	0.000
213	A	216	GLY	0	0.025	-0.007	38.717	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	217	GLU	-1	-0.950	-0.958	40.469	0.035	0.035	0.000	0.000	0.000	0.000
215	A	218	PRO	0	-0.017	-0.012	37.549	0.000	0.000	0.000	0.000	0.000	0.000
216	A	219	PHE	0	-0.023	-0.002	37.523	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	220	ILE	0	0.033	0.001	33.085	0.003	0.003	0.000	0.000	0.000	0.000
218	A	221	GLU	-1	-0.877	-0.919	35.680	0.037	0.037	0.000	0.000	0.000	0.000
219	A	222	LEU	0	-0.010	-0.003	32.595	0.002	0.002	0.000	0.000	0.000	0.000
220	A	223	GLY	0	0.001	0.004	33.754	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	224	SER	0	-0.052	-0.059	34.260	0.001	0.001	0.000	0.000	0.000	0.000
222	A	225	ALA	0	0.017	-0.007	30.876	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	226	PRO	0	-0.006	0.010	32.459	0.002	0.002	0.000	0.000	0.000	0.000
224	A	227	ASP	-1	-0.850	-0.906	27.281	0.064	0.064	0.000	0.000	0.000	0.000
225	A	228	GLU	-1	-0.776	-0.881	26.081	0.099	0.099	0.000	0.000	0.000	0.000
226	A	229	ALA	0	0.053	0.027	29.226	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	230	LEU	0	0.030	0.025	29.344	0.003	0.003	0.000	0.000	0.000	0.000
228	A	231	GLU	-1	-0.807	-0.890	32.034	0.057	0.057	0.000	0.000	0.000	0.000
229	A	232	CYS	0	-0.104	-0.050	31.938	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	233	PHE	0	-0.017	-0.024	28.631	0.001	0.001	0.000	0.000	0.000	0.000
231	A	234	ALA	0	-0.004	0.001	34.259	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	235	ASP	-1	-0.936	-0.955	37.455	0.044	0.044	0.000	0.000	0.000	0.000
233	A	236	HIS	0	-0.040	-0.039	36.768	0.000	0.000	0.000	0.000	0.000	0.000
234	A	237	GLU	-1	-0.854	-0.907	39.327	0.046	0.046	0.000	0.000	0.000	0.000
235	A	238	VAL	0	0.009	-0.017	38.106	0.004	0.004	0.000	0.000	0.000	0.000
236	A	239	LEU	0	-0.064	-0.011	36.788	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	240	ALA	0	0.000	-0.018	37.332	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	241	GLY	0	0.021	0.013	35.530	0.003	0.003	0.000	0.000	0.000	0.000
239	A	242	VAL	0	-0.018	-0.010	32.240	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	243	THR	0	-0.030	-0.017	31.322	0.002	0.002	0.000	0.000	0.000	0.000
241	A	244	TYR	0	-0.020	-0.019	26.904	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	245	SER	0	-0.006	-0.009	27.603	0.001	0.001	0.000	0.000	0.000	0.000
243	A	246	TYR	0	-0.042	-0.033	21.192	0.000	0.000	0.000	0.000	0.000	0.000
244	A	247	GLY	0	0.034	0.018	22.014	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	248	PHE	0	-0.033	-0.022	16.460	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	249	ARG	1	0.805	0.876	16.455	-0.076	-0.076	0.000	0.000	0.000	0.000
247	A	250	ILE	0	-0.040	-0.018	13.178	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	251	GLY	0	0.075	0.041	11.276	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	252	GLY	0	-0.027	-0.017	10.201	0.074	0.074	0.000	0.000	0.000	0.000
250	A	253	ALA	0	-0.030	-0.023	10.854	-0.126	-0.126	0.000	0.000	0.000	0.000
251	A	254	THR	0	-0.024	-0.005	13.406	0.042	0.042	0.000	0.000	0.000	0.000
252	A	255	ARG	1	0.853	0.897	15.637	-0.264	-0.264	0.000	0.000	0.000	0.000
253	A	256	LEU	0	-0.038	-0.011	17.108	-0.023	-0.023	0.000	0.000	0.000	0.000
254	A	257	GLU	-1	-0.859	-0.922	20.805	0.129	0.129	0.000	0.000	0.000	0.000
255	A	258	SER	0	-0.011	-0.013	20.867	0.027	0.027	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.030	0.009	21.571	-0.015	-0.015	0.000	0.000	0.000	0.000

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