FMO DATABASE

FMODB ID: 1NVRZ

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	OptH
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	-3133662.012343
FMO2-HF: Nuclear repulsion	3037073.495769
FMO2-HF: Total energy	-96588.516574
FMO2-MP2: Total energy	-96871.090862

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.
-6.896	-2.015	7.987	-6.845	-6.021	-0.047

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 : 0.010 / 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	6	HIS	0	-0.012	0.016	3.835	-1.169	0.268	-0.014	-0.793	-0.631	0.004
4	A	7	PHE	0	0.021	0.012	6.393	0.089	0.089	0.000	0.000	0.000	0.000
5	A	8	LEU	0	0.060	0.023	3.559	-0.296	0.022	0.017	-0.084	-0.251	0.000
6	A	9	THR	0	-0.033	-0.021	6.030	0.196	0.196	0.000	0.000	0.000	0.000
7	A	10	PRO	0	0.021	0.002	6.647	-0.063	-0.063	0.000	0.000	0.000	0.000
8	A	11	THR	0	-0.031	-0.024	7.967	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	12	GLY	0	0.086	0.052	4.907	0.000	0.000	0.000	0.000	0.000	0.000
10	A	13	GLN	0	-0.045	-0.027	4.936	-0.128	-0.029	-0.001	-0.001	-0.097	0.000
11	A	14	ALA	0	-0.048	-0.020	6.698	0.076	0.076	0.000	0.000	0.000	0.000
12	A	15	SER	0	-0.032	-0.011	2.477	-1.245	-0.582	1.856	-1.083	-1.436	-0.011
13	A	16	LEU	0	-0.060	-0.032	4.424	0.140	0.272	-0.001	-0.025	-0.105	0.000
14	A	17	VAL	0	-0.046	-0.023	4.205	-0.158	0.135	0.000	-0.117	-0.175	0.000
15	A	18	ASP	-1	-0.804	-0.895	2.225	-2.210	-1.290	6.097	-4.341	-2.675	-0.034
16	A	19	ASP	-1	-0.948	-0.977	3.215	-1.137	-0.113	0.034	-0.394	-0.664	-0.006
17	A	20	ALA	0	0.017	0.025	4.604	-0.405	-0.410	-0.001	-0.007	0.013	0.000
18	A	21	LEU	0	-0.017	-0.011	7.717	0.208	0.208	0.000	0.000	0.000	0.000
19	A	22	TYR	0	-0.061	-0.039	7.425	-0.141	-0.141	0.000	0.000	0.000	0.000
20	A	23	GLY	0	-0.012	-0.011	12.568	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	24	TRP	0	-0.041	-0.034	12.219	0.002	0.002	0.000	0.000	0.000	0.000
22	A	25	GLY	0	-0.031	-0.009	18.012	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	26	ALA	0	-0.005	-0.008	21.079	0.004	0.004	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.875	-0.929	23.206	0.070	0.070	0.000	0.000	0.000	0.000
25	A	28	MET	0	-0.019	-0.007	23.940	0.006	0.006	0.000	0.000	0.000	0.000
26	A	29	LEU	0	-0.001	0.021	27.444	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	30	THR	0	-0.019	-0.029	28.549	0.008	0.008	0.000	0.000	0.000	0.000
28	A	31	VAL	0	0.031	0.021	30.825	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	32	TYR	0	-0.004	0.000	30.346	0.004	0.004	0.000	0.000	0.000	0.000
30	A	33	LEU	0	0.010	0.004	33.435	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	34	ARG	1	0.960	0.986	35.373	-0.056	-0.056	0.000	0.000	0.000	0.000
32	A	35	CYS	0	-0.005	0.019	35.245	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.805	-0.918	37.424	0.059	0.059	0.000	0.000	0.000	0.000
34	A	37	PRO	0	0.011	-0.008	36.105	0.004	0.004	0.000	0.000	0.000	0.000
35	A	38	ALA	0	-0.010	0.003	35.675	0.005	0.005	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.963	0.975	35.659	-0.054	-0.054	0.000	0.000	0.000	0.000
37	A	40	LEU	0	0.010	0.010	31.805	0.004	0.004	0.000	0.000	0.000	0.000
38	A	41	GLN	0	0.009	-0.006	31.156	0.004	0.004	0.000	0.000	0.000	0.000
39	A	42	ALA	0	-0.032	-0.008	31.335	0.005	0.005	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.023	-0.017	27.838	0.002	0.002	0.000	0.000	0.000	0.000
41	A	44	LEU	0	-0.087	-0.024	26.813	0.013	0.013	0.000	0.000	0.000	0.000
42	A	45	PRO	0	-0.001	0.012	23.103	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	46	ALA	0	0.009	-0.016	25.922	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	47	GLY	0	0.049	0.021	26.094	0.011	0.011	0.000	0.000	0.000	0.000
45	A	48	LEU	0	-0.026	0.003	23.997	0.002	0.002	0.000	0.000	0.000	0.000
46	A	49	LYS	1	0.914	0.973	28.303	-0.088	-0.088	0.000	0.000	0.000	0.000
47	A	50	VAL	0	0.002	-0.003	31.533	0.005	0.005	0.000	0.000	0.000	0.000
48	A	51	ALA	0	-0.022	-0.010	32.767	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	52	ASP	-1	-0.889	-0.960	34.540	0.072	0.072	0.000	0.000	0.000	0.000
50	A	53	GLY	0	0.050	0.019	35.436	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	54	LEU	0	-0.053	-0.008	32.710	0.000	0.000	0.000	0.000	0.000	0.000
52	A	55	CYS	0	-0.045	-0.016	30.958	0.007	0.007	0.000	0.000	0.000	0.000
53	A	56	MET	0	-0.022	-0.014	25.778	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	57	ALA	0	0.028	0.021	28.509	0.007	0.007	0.000	0.000	0.000	0.000
55	A	58	TYR	0	-0.087	-0.075	20.683	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	59	VAL	0	0.023	0.004	25.900	0.003	0.003	0.000	0.000	0.000	0.000
57	A	60	GLY	0	0.001	-0.006	24.136	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	61	ALA	0	0.005	0.012	22.986	0.002	0.002	0.000	0.000	0.000	0.000
59	A	62	PHE	0	-0.013	-0.019	18.426	0.004	0.004	0.000	0.000	0.000	0.000
60	A	63	GLN	0	0.021	0.002	18.174	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	64	SER	0	-0.022	-0.001	13.732	0.021	0.021	0.000	0.000	0.000	0.000
62	A	65	THR	0	-0.056	-0.034	14.216	-0.030	-0.030	0.000	0.000	0.000	0.000
63	A	66	SER	0	0.077	0.047	9.204	0.050	0.050	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.900	-0.968	11.853	0.096	0.096	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.932	-0.963	8.709	-0.132	-0.132	0.000	0.000	0.000	0.000
66	A	69	GLN	0	-0.021	-0.033	8.719	-0.047	-0.047	0.000	0.000	0.000	0.000
67	A	70	PRO	0	0.012	0.022	12.477	0.017	0.017	0.000	0.000	0.000	0.000
68	A	71	ALA	0	-0.016	-0.015	15.785	0.006	0.006	0.000	0.000	0.000	0.000
69	A	72	ALA	0	0.034	0.016	13.095	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	73	MET	0	0.010	-0.006	15.153	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	74	LEU	0	-0.059	-0.019	17.898	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	75	ARG	1	0.935	0.955	17.035	0.064	0.064	0.000	0.000	0.000	0.000
73	A	76	ASN	0	0.006	0.008	12.773	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	77	PRO	0	0.071	0.042	16.371	0.014	0.014	0.000	0.000	0.000	0.000
75	A	78	ALA	0	0.006	0.002	17.835	0.015	0.015	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.021	0.009	13.915	0.013	0.013	0.000	0.000	0.000	0.000
77	A	80	ALA	0	0.034	0.028	13.557	0.024	0.024	0.000	0.000	0.000	0.000
78	A	81	VAL	0	-0.018	-0.013	16.053	0.013	0.013	0.000	0.000	0.000	0.000
79	A	82	TYR	0	-0.020	-0.016	15.332	0.013	0.013	0.000	0.000	0.000	0.000
80	A	83	ASN	0	-0.005	-0.009	18.694	0.004	0.004	0.000	0.000	0.000	0.000
81	A	84	GLU	-1	-0.819	-0.893	17.832	0.233	0.233	0.000	0.000	0.000	0.000
82	A	85	ALA	0	-0.010	0.005	21.445	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	86	ALA	0	0.006	0.002	22.543	0.010	0.010	0.000	0.000	0.000	0.000
84	A	87	LEU	0	0.000	0.013	24.511	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	88	SER	0	-0.030	-0.015	24.562	0.016	0.016	0.000	0.000	0.000	0.000
86	A	89	ILE	0	0.021	0.009	26.445	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	90	ALA	0	-0.019	0.000	27.780	0.012	0.012	0.000	0.000	0.000	0.000
88	A	91	CYS	0	-0.025	-0.013	27.277	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	92	THR	0	-0.020	-0.010	29.417	0.001	0.001	0.000	0.000	0.000	0.000
90	A	93	HIS	0	0.027	0.022	25.411	0.002	0.002	0.000	0.000	0.000	0.000
91	A	94	GLY	0	0.028	0.018	28.204	0.001	0.001	0.000	0.000	0.000	0.000
92	A	95	ASP	-1	-0.939	-0.969	31.031	0.095	0.095	0.000	0.000	0.000	0.000
93	A	96	ARG	1	0.830	0.916	23.551	-0.172	-0.172	0.000	0.000	0.000	0.000
94	A	97	GLN	0	-0.033	-0.025	28.944	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	98	GLY	0	0.036	-0.007	25.904	0.007	0.007	0.000	0.000	0.000	0.000
96	A	99	TYR	0	-0.033	-0.042	24.656	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	100	PHE	0	0.051	0.026	21.232	0.019	0.019	0.000	0.000	0.000	0.000
98	A	101	PRO	0	-0.011	-0.008	20.056	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	102	ALA	0	0.026	0.017	21.737	0.011	0.011	0.000	0.000	0.000	0.000
100	A	103	PHE	0	-0.016	-0.008	23.099	0.001	0.001	0.000	0.000	0.000	0.000
101	A	104	VAL	0	0.039	0.018	18.977	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	105	TRP	0	-0.049	-0.031	20.795	0.003	0.003	0.000	0.000	0.000	0.000
103	A	106	VAL	0	-0.046	-0.017	15.862	0.002	0.002	0.000	0.000	0.000	0.000
104	A	107	ASP	-1	-0.775	-0.876	19.206	0.079	0.079	0.000	0.000	0.000	0.000
105	A	108	LYS	1	0.824	0.903	14.732	-0.082	-0.082	0.000	0.000	0.000	0.000
106	A	109	GLU	-1	-0.829	-0.931	11.845	0.052	0.052	0.000	0.000	0.000	0.000
107	A	110	TRP	0	0.062	0.035	9.540	0.063	0.063	0.000	0.000	0.000	0.000
108	A	111	SER	0	-0.034	-0.012	9.837	0.143	0.143	0.000	0.000	0.000	0.000
109	A	112	LEU	0	-0.008	-0.001	12.454	0.055	0.055	0.000	0.000	0.000	0.000
110	A	113	ILE	0	0.030	0.008	7.353	0.048	0.048	0.000	0.000	0.000	0.000
111	A	114	ARG	1	0.965	1.003	8.182	-0.338	-0.338	0.000	0.000	0.000	0.000
112	A	115	GLY	0	-0.033	-0.024	9.069	0.065	0.065	0.000	0.000	0.000	0.000
113	A	116	TRP	0	0.005	-0.020	11.851	0.002	0.002	0.000	0.000	0.000	0.000
114	A	117	LEU	0	-0.039	-0.011	5.926	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	118	ASN	0	0.003	0.000	10.184	0.094	0.094	0.000	0.000	0.000	0.000
116	A	119	GLY	0	-0.003	-0.003	12.540	-0.089	-0.089	0.000	0.000	0.000	0.000
117	A	120	TYR	0	0.003	-0.001	14.669	-0.082	-0.082	0.000	0.000	0.000	0.000
118	A	121	PRO	0	0.000	-0.001	15.946	0.020	0.020	0.000	0.000	0.000	0.000
119	A	122	LYS	1	0.835	0.936	14.605	-0.316	-0.316	0.000	0.000	0.000	0.000
120	A	123	LYS	1	0.862	0.941	17.549	-0.099	-0.099	0.000	0.000	0.000	0.000
121	A	124	ILE	0	0.026	0.005	16.288	0.008	0.008	0.000	0.000	0.000	0.000
122	A	125	GLY	0	-0.016	-0.017	19.957	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	126	ALA	0	-0.029	-0.001	22.560	0.000	0.000	0.000	0.000	0.000	0.000
124	A	127	ILE	0	0.009	-0.008	21.957	0.001	0.001	0.000	0.000	0.000	0.000
125	A	128	THR	0	-0.046	-0.017	25.624	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	129	LEU	0	0.031	0.018	27.303	0.001	0.001	0.000	0.000	0.000	0.000
127	A	130	ALA	0	-0.033	-0.011	28.941	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	131	ARG	1	0.949	0.957	30.563	-0.064	-0.064	0.000	0.000	0.000	0.000
129	A	132	PRO	0	-0.006	0.019	33.686	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	133	HIS	0	0.061	0.031	33.391	0.001	0.001	0.000	0.000	0.000	0.000
131	A	134	PRO	0	0.038	-0.010	34.996	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	135	TYR	0	-0.032	-0.025	36.956	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	136	ASN	0	-0.024	0.008	39.275	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	137	PRO	0	0.031	0.002	40.933	0.001	0.001	0.000	0.000	0.000	0.000
135	A	138	VAL	0	-0.035	-0.008	44.024	0.000	0.000	0.000	0.000	0.000	0.000
136	A	139	THR	0	-0.025	-0.029	40.729	0.000	0.000	0.000	0.000	0.000	0.000
137	A	140	GLY	0	-0.029	-0.005	42.017	0.001	0.001	0.000	0.000	0.000	0.000
138	A	141	GLY	0	0.029	0.016	38.259	0.001	0.001	0.000	0.000	0.000	0.000
139	A	142	LEU	0	-0.024	-0.015	33.860	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	143	ARG	1	0.938	0.978	38.395	-0.031	-0.031	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.913	-0.958	41.819	0.035	0.035	0.000	0.000	0.000	0.000
142	A	145	GLY	0	0.002	-0.005	44.027	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	146	ALA	0	-0.059	-0.009	39.451	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	147	VAL	0	0.004	0.009	39.548	0.001	0.001	0.000	0.000	0.000	0.000
145	A	148	VAL	0	-0.040	-0.028	33.023	0.000	0.000	0.000	0.000	0.000	0.000
146	A	149	GLY	0	0.007	0.005	34.147	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	150	GLY	0	0.016	0.001	30.579	0.002	0.002	0.000	0.000	0.000	0.000
148	A	151	ILE	0	-0.043	-0.011	29.919	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	152	CYS	0	0.000	0.022	26.320	0.005	0.005	0.000	0.000	0.000	0.000
150	A	153	ALA	0	0.045	0.014	27.364	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	154	ARG	1	0.921	0.965	22.893	-0.062	-0.062	0.000	0.000	0.000	0.000
152	A	155	HIS	0	-0.094	-0.046	25.902	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	156	GLY	0	0.019	0.016	28.776	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	157	PHE	0	0.004	0.005	30.748	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	158	THR	0	0.007	-0.013	30.752	0.004	0.004	0.000	0.000	0.000	0.000
156	A	159	LEU	0	-0.023	0.003	26.391	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	160	PHE	0	0.039	0.005	27.225	0.000	0.000	0.000	0.000	0.000	0.000
158	A	161	ARG	1	0.857	0.931	31.474	-0.042	-0.042	0.000	0.000	0.000	0.000
159	A	162	LEU	0	0.020	0.008	30.251	0.001	0.001	0.000	0.000	0.000	0.000
160	A	163	GLY	0	-0.001	-0.004	33.925	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	164	LEU	0	-0.044	-0.006	35.556	0.002	0.002	0.000	0.000	0.000	0.000
162	A	165	THR	0	0.043	0.025	37.840	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	166	VAL	0	-0.048	-0.015	38.325	0.001	0.001	0.000	0.000	0.000	0.000
164	A	167	THR	0	0.011	-0.008	40.956	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	168	ARG	1	0.821	0.891	40.372	-0.052	-0.052	0.000	0.000	0.000	0.000
166	A	169	ALA	0	0.029	0.014	39.962	0.002	0.002	0.000	0.000	0.000	0.000
167	A	170	GLY	0	-0.001	-0.019	38.098	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	171	ASP	-1	-0.861	-0.936	36.596	0.057	0.057	0.000	0.000	0.000	0.000
169	A	172	ALA	0	0.007	-0.015	33.662	0.003	0.003	0.000	0.000	0.000	0.000
170	A	173	GLY	0	-0.004	0.011	34.815	0.004	0.004	0.000	0.000	0.000	0.000
171	A	174	ASP	-1	-0.787	-0.860	36.274	0.058	0.058	0.000	0.000	0.000	0.000
172	A	175	LEU	0	-0.041	-0.011	30.042	0.003	0.003	0.000	0.000	0.000	0.000
173	A	176	ARG	1	0.889	0.942	32.039	-0.074	-0.074	0.000	0.000	0.000	0.000
174	A	177	SER	0	-0.016	0.006	29.176	0.006	0.006	0.000	0.000	0.000	0.000
175	A	178	ARG	1	0.848	0.918	27.912	-0.118	-0.118	0.000	0.000	0.000	0.000
176	A	179	PRO	0	-0.046	-0.014	25.881	0.008	0.008	0.000	0.000	0.000	0.000
177	A	180	ALA	0	0.029	0.028	23.018	0.015	0.015	0.000	0.000	0.000	0.000
178	A	181	THR	0	-0.065	-0.021	19.764	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	182	PHE	0	0.041	0.009	20.167	0.026	0.026	0.000	0.000	0.000	0.000
180	A	183	GLY	0	0.041	0.012	17.927	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	184	HIS	0	-0.054	-0.039	18.624	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	185	ARG	1	0.871	0.944	9.034	-0.812	-0.812	0.000	0.000	0.000	0.000
183	A	186	HIS	0	0.014	-0.002	15.709	-0.025	-0.025	0.000	0.000	0.000	0.000
184	A	187	TRP	0	-0.016	-0.014	13.076	0.035	0.035	0.000	0.000	0.000	0.000
185	A	188	PRO	0	-0.005	0.001	15.950	-0.018	-0.018	0.000	0.000	0.000	0.000
186	A	189	ALA	0	0.035	0.024	18.305	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	190	LEU	0	-0.007	-0.016	20.349	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	191	HIS	0	0.009	0.015	22.053	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	192	PRO	0	0.020	0.003	22.686	0.005	0.005	0.000	0.000	0.000	0.000
190	A	193	THR	0	-0.045	-0.034	23.061	0.001	0.001	0.000	0.000	0.000	0.000
191	A	194	GLN	0	0.002	0.011	18.340	0.008	0.008	0.000	0.000	0.000	0.000
192	A	195	THR	0	0.014	0.001	15.833	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	196	PRO	0	-0.030	0.002	16.358	0.012	0.012	0.000	0.000	0.000	0.000
194	A	197	VAL	0	-0.004	-0.011	13.250	0.010	0.010	0.000	0.000	0.000	0.000
195	A	198	SER	0	0.011	0.011	16.664	0.002	0.002	0.000	0.000	0.000	0.000
196	A	199	GLU	-1	-0.832	-0.897	14.307	0.389	0.389	0.000	0.000	0.000	0.000
197	A	200	LEU	0	0.031	0.034	18.210	0.032	0.032	0.000	0.000	0.000	0.000
198	A	201	VAL	0	-0.009	-0.007	14.839	0.010	0.010	0.000	0.000	0.000	0.000
199	A	202	GLU	-1	-0.740	-0.885	17.894	0.179	0.179	0.000	0.000	0.000	0.000
200	A	203	VAL	0	-0.030	-0.004	16.082	0.044	0.044	0.000	0.000	0.000	0.000
201	A	204	ASN	0	-0.017	-0.016	17.793	-0.061	-0.061	0.000	0.000	0.000	0.000
202	A	205	ARG	1	0.914	0.967	18.181	-0.166	-0.166	0.000	0.000	0.000	0.000
203	A	206	SER	0	-0.032	-0.011	17.539	-0.023	-0.023	0.000	0.000	0.000	0.000
204	A	207	ASP	-1	-0.864	-0.940	19.847	0.107	0.107	0.000	0.000	0.000	0.000
205	A	208	LEU	0	-0.007	-0.003	21.277	0.021	0.021	0.000	0.000	0.000	0.000
206	A	209	ARG	1	0.967	0.991	23.937	-0.089	-0.089	0.000	0.000	0.000	0.000
207	A	210	VAL	0	0.028	0.006	26.052	0.007	0.007	0.000	0.000	0.000	0.000
208	A	211	GLY	0	-0.029	-0.016	28.747	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	212	ASP	-1	-0.924	-0.960	31.360	0.061	0.061	0.000	0.000	0.000	0.000
210	A	213	ILE	0	-0.023	0.001	32.521	0.002	0.002	0.000	0.000	0.000	0.000
211	A	214	TRP	0	0.008	0.011	34.639	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	215	ALA	0	0.038	0.020	36.310	0.004	0.004	0.000	0.000	0.000	0.000
213	A	216	GLY	0	0.020	-0.011	38.725	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	217	GLU	-1	-0.957	-0.961	40.476	0.041	0.041	0.000	0.000	0.000	0.000
215	A	218	PRO	0	-0.024	-0.019	37.499	0.000	0.000	0.000	0.000	0.000	0.000
216	A	219	PHE	0	-0.003	0.010	37.457	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	220	ILE	0	0.027	-0.007	32.858	0.004	0.004	0.000	0.000	0.000	0.000
218	A	221	GLU	-1	-0.914	-0.948	35.680	0.039	0.039	0.000	0.000	0.000	0.000
219	A	222	LEU	0	-0.023	-0.005	32.700	0.002	0.002	0.000	0.000	0.000	0.000
220	A	223	GLY	0	0.005	0.004	33.753	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	224	SER	0	-0.058	-0.049	34.261	0.001	0.001	0.000	0.000	0.000	0.000
222	A	225	ALA	0	0.017	-0.006	30.875	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	226	PRO	0	-0.011	0.006	32.477	0.002	0.002	0.000	0.000	0.000	0.000
224	A	227	ASP	-1	-0.851	-0.921	27.878	0.052	0.052	0.000	0.000	0.000	0.000
225	A	228	GLU	-1	-0.821	-0.915	26.187	0.095	0.095	0.000	0.000	0.000	0.000
226	A	229	ALA	0	0.042	0.020	29.224	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	230	LEU	0	0.029	0.014	29.307	0.004	0.004	0.000	0.000	0.000	0.000
228	A	231	GLU	-1	-0.816	-0.902	32.037	0.055	0.055	0.000	0.000	0.000	0.000
229	A	232	CYS	0	-0.103	-0.044	31.955	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	233	PHE	0	-0.012	-0.024	28.770	0.002	0.002	0.000	0.000	0.000	0.000
231	A	234	ALA	0	-0.012	-0.008	34.265	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	235	ASP	-1	-0.984	-0.981	37.460	0.046	0.046	0.000	0.000	0.000	0.000
233	A	236	HIS	0	-0.041	-0.040	36.853	0.001	0.001	0.000	0.000	0.000	0.000
234	A	237	GLU	-1	-0.906	-0.951	39.335	0.049	0.049	0.000	0.000	0.000	0.000
235	A	238	VAL	0	-0.001	-0.019	38.209	0.004	0.004	0.000	0.000	0.000	0.000
236	A	239	LEU	0	-0.058	-0.013	36.978	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	240	ALA	0	0.001	-0.017	37.345	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	241	GLY	0	0.018	0.012	35.539	0.003	0.003	0.000	0.000	0.000	0.000
239	A	242	VAL	0	-0.021	-0.009	32.225	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	243	THR	0	-0.033	-0.015	31.329	0.002	0.002	0.000	0.000	0.000	0.000
241	A	244	TYR	0	-0.012	-0.015	26.974	0.000	0.000	0.000	0.000	0.000	0.000
242	A	245	SER	0	0.008	0.017	27.620	0.001	0.001	0.000	0.000	0.000	0.000
243	A	246	TYR	0	-0.053	-0.041	21.300	0.001	0.001	0.000	0.000	0.000	0.000
244	A	247	GLY	0	0.033	0.015	22.022	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	248	PHE	0	-0.031	-0.019	16.357	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	249	ARG	1	0.935	0.979	16.526	-0.139	-0.139	0.000	0.000	0.000	0.000
247	A	250	ILE	0	-0.042	-0.021	13.479	-0.025	-0.025	0.000	0.000	0.000	0.000
248	A	251	GLY	0	0.071	0.039	11.363	0.005	0.005	0.000	0.000	0.000	0.000
249	A	252	GLY	0	-0.029	-0.014	10.283	0.072	0.072	0.000	0.000	0.000	0.000
250	A	253	ALA	0	-0.032	-0.022	10.942	-0.141	-0.141	0.000	0.000	0.000	0.000
251	A	254	THR	0	-0.016	-0.003	13.451	0.045	0.045	0.000	0.000	0.000	0.000
252	A	255	ARG	1	0.847	0.901	15.658	-0.269	-0.269	0.000	0.000	0.000	0.000
253	A	256	LEU	0	-0.044	-0.013	17.108	-0.023	-0.023	0.000	0.000	0.000	0.000
254	A	257	GLU	-1	-0.891	-0.946	20.816	0.132	0.132	0.000	0.000	0.000	0.000
255	A	258	SER	0	0.001	-0.009	20.785	0.027	0.027	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.039	0.002	21.756	-0.016	-0.016	0.000	0.000	0.000	0.000

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