FMO DATABASE

FMODB ID: 89GLY

Calculation Name: 1UH7-A-Xray372

Preferred Name: Rhizopuspepsin

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1UH7

Chain ID: A

ChEMBL ID: CHEMBL4253

UniProt ID: P06026

Base Structure: X-ray

Registration Date: 2023-09-22

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	323
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4561419.720026
FMO2-HF: Nuclear repulsion	4441587.508982
FMO2-HF: Total energy	-119832.211045
FMO2-MP2: Total energy	-120184.691697

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:1:ALA)

Summations of interaction energy for fragment #1(A:1: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.
-2.769	0.806	1.96	-2.476	-3.058	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.019

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	3	VAL	0	0.022	-0.006	3.705	-2.472	-0.032	-0.005	-1.443	-0.991	0.007
4	A	4	GLY	0	0.023	0.017	6.294	0.423	0.423	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.056	-0.007	2.375	0.014	0.096	1.890	-0.678	-1.294	-0.004
6	A	6	VAL	0	-0.030	-0.025	3.498	-0.950	-0.433	0.030	-0.252	-0.295	-0.002
7	A	7	PRO	0	-0.010	-0.006	3.363	-0.339	0.077	0.046	-0.099	-0.363	0.000
8	A	8	MET	0	-0.037	0.013	5.953	-0.162	-0.162	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.053	-0.023	9.734	0.166	0.166	0.000	0.000	0.000	0.000
10	A	10	ASH	0	-0.053	-0.039	12.432	-0.077	-0.077	0.000	0.000	0.000	0.000
11	A	11	TYR	0	0.014	0.001	15.606	0.024	0.024	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.018	0.004	18.599	-0.025	-0.025	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.012	-0.003	20.584	0.041	0.041	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.747	-0.845	19.692	0.200	0.200	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.043	-0.004	20.770	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.747	-0.860	18.889	0.108	0.108	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.025	-0.036	13.974	0.043	0.043	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.037	0.021	13.544	-0.036	-0.036	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.045	0.014	10.211	0.101	0.101	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.031	-0.023	9.031	-0.046	-0.046	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.008	0.012	9.192	-0.124	-0.124	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.054	-0.023	10.777	0.082	0.082	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.002	0.007	13.024	-0.065	-0.065	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.016	0.013	16.551	0.037	0.037	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.064	-0.034	17.850	-0.045	-0.045	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.021	-0.040	18.055	0.020	0.020	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.009	0.031	16.618	-0.033	-0.033	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.888	0.946	16.856	0.023	0.023	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.899	0.951	9.967	-0.125	-0.125	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.008	-0.002	14.008	0.031	0.031	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.004	-0.009	13.635	0.033	0.033	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.032	-0.012	14.056	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.805	-0.903	14.683	0.088	0.088	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.082	-0.051	10.535	-0.051	-0.051	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.662	-0.807	15.992	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.089	-0.049	18.051	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.061	0.032	20.431	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.105	-0.061	22.782	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.002	-0.025	22.448	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.738	-0.825	23.499	-0.078	-0.078	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.048	-0.011	17.323	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	TRP	0	-0.046	-0.028	20.995	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.028	0.012	18.969	0.006	0.006	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.067	0.036	22.086	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.007	-0.015	23.556	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.037	-0.025	26.080	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.015	-0.004	28.719	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	CYS	0	-0.047	0.021	27.584	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.025	-0.010	30.958	0.004	0.004	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.083	-0.049	32.487	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.040	0.038	27.475	0.002	0.002	0.000	0.000	0.000	0.000
52	A	53	SER	0	-0.077	-0.050	26.986	0.000	0.000	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.936	0.975	21.645	-0.150	-0.150	0.000	0.000	0.000	0.000
54	A	55	GLN	0	-0.027	-0.018	22.236	0.011	0.011	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.055	-0.023	18.664	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.823	0.906	21.315	-0.068	-0.068	0.000	0.000	0.000	0.000
57	A	58	TYR	0	-0.032	-0.046	20.684	0.005	0.005	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.878	-0.960	22.852	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	60	PRO	0	-0.008	-0.012	25.070	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	61	ASN	0	0.004	0.006	26.783	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	62	GLN	0	-0.068	-0.027	24.124	0.003	0.003	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.018	-0.021	22.360	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.017	-0.014	23.761	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	THR	0	-0.063	-0.047	21.683	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	66	TYR	0	0.006	0.026	24.306	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	67	GLN	0	-0.061	-0.032	25.745	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.006	-0.001	28.384	0.000	0.000	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.772	-0.864	29.904	-0.091	-0.091	0.000	0.000	0.000	0.000
69	A	70	GLY	0	-0.011	-0.004	31.920	0.006	0.006	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.807	0.882	29.864	0.093	0.093	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.032	-0.016	32.682	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	73	TRP	0	0.007	0.010	27.108	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	74	SER	0	-0.026	-0.036	31.920	0.007	0.007	0.000	0.000	0.000	0.000
74	A	75	ILE	0	0.004	0.021	26.843	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	76	SER	0	-0.028	-0.027	30.880	0.007	0.007	0.000	0.000	0.000	0.000
76	A	77	TYR	0	0.067	0.040	24.558	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.049	0.019	30.138	0.002	0.002	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.843	-0.890	28.410	0.032	0.032	0.000	0.000	0.000	0.000
79	A	80	GLY	0	-0.026	-0.013	31.653	0.004	0.004	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.094	-0.045	28.952	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.007	-0.021	30.723	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.042	0.008	28.263	0.006	0.006	0.000	0.000	0.000	0.000
83	A	84	SER	0	-0.017	0.009	30.259	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.027	0.003	30.366	0.005	0.005	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.030	-0.009	29.837	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.022	0.007	27.833	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.030	-0.005	25.804	0.005	0.005	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.945	0.988	24.364	0.146	0.146	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.660	-0.766	20.980	-0.152	-0.152	0.000	0.000	0.000	0.000
90	A	91	ASN	0	-0.031	-0.024	17.532	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.040	0.018	13.856	0.026	0.026	0.000	0.000	0.000	0.000
92	A	93	ASN	0	-0.051	-0.024	9.459	-0.162	-0.162	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.056	0.022	9.698	0.066	0.066	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.093	0.047	5.347	-0.064	-0.064	0.000	0.000	0.000	0.000
95	A	96	GLY	0	-0.021	-0.010	5.827	-0.685	-0.685	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.033	-0.005	7.721	0.166	0.166	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.050	-0.027	10.693	0.125	0.125	0.000	0.000	0.000	0.000
98	A	99	ILE	0	0.038	0.021	13.685	0.037	0.037	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.922	0.952	16.340	0.398	0.398	0.000	0.000	0.000	0.000
100	A	101	GLY	0	-0.023	-0.018	19.636	0.012	0.012	0.000	0.000	0.000	0.000
101	A	102	GLN	0	0.031	0.028	18.717	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.046	-0.026	21.182	0.016	0.016	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.013	0.011	20.167	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	105	GLH	0	-0.046	-0.053	22.960	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	LEU	0	0.021	0.021	24.193	0.007	0.007	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.060	0.038	26.159	0.001	0.001	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.908	0.937	28.110	0.024	0.024	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.874	0.915	31.239	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.703	-0.843	26.579	0.033	0.033	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.031	0.025	30.424	0.003	0.003	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.027	-0.006	30.090	0.004	0.004	0.000	0.000	0.000	0.000
112	A	113	SER	0	0.030	0.007	28.983	0.005	0.005	0.000	0.000	0.000	0.000
113	A	114	PHE	0	0.066	0.032	24.491	0.008	0.008	0.000	0.000	0.000	0.000
114	A	115	ALA	0	-0.019	0.009	25.673	0.008	0.008	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.066	-0.049	27.345	0.008	0.008	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.029	0.030	24.192	0.012	0.012	0.000	0.000	0.000	0.000
117	A	118	PRO	0	-0.089	-0.056	19.167	0.002	0.002	0.000	0.000	0.000	0.000
118	A	119	ASN	0	-0.076	-0.035	18.477	0.004	0.004	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.770	-0.884	17.958	0.100	0.100	0.000	0.000	0.000	0.000
120	A	121	GLY	0	0.030	-0.002	19.706	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.017	0.025	19.047	0.014	0.014	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.038	-0.020	14.360	-0.028	-0.028	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.006	0.013	17.695	0.008	0.008	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.074	-0.057	14.700	-0.035	-0.035	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.058	0.045	19.178	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	127	PHE	0	0.001	-0.012	22.444	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.869	-0.899	24.901	-0.123	-0.123	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.020	-0.015	26.245	0.004	0.004	0.000	0.000	0.000	0.000
129	A	130	ILE	0	-0.040	-0.010	26.373	0.007	0.007	0.000	0.000	0.000	0.000
130	A	131	THR	0	-0.048	0.002	25.540	0.003	0.003	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.058	-0.074	27.920	0.004	0.004	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.033	-0.003	29.560	0.003	0.003	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.984	0.980	30.158	0.053	0.053	0.000	0.000	0.000	0.000
134	A	135	GLY	0	-0.023	-0.024	30.975	0.001	0.001	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.023	-0.004	25.130	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.954	0.989	23.862	0.142	0.142	0.000	0.000	0.000	0.000
137	A	138	THR	0	0.106	0.050	20.804	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	139	PRO	0	0.073	0.027	16.208	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	140	MET	0	0.074	0.043	16.135	-0.060	-0.060	0.000	0.000	0.000	0.000
140	A	141	ASH	0	-0.087	-0.078	18.017	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	142	ASN	0	-0.053	-0.053	19.017	0.002	0.002	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.017	-0.001	13.233	-0.022	-0.022	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.005	0.006	16.852	-0.028	-0.028	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.058	-0.026	19.551	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	146	GLN	0	-0.031	-0.022	18.654	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	147	GLY	0	-0.007	0.003	18.967	-0.022	-0.022	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.067	-0.028	13.634	-0.046	-0.046	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.008	0.009	12.694	-0.109	-0.109	0.000	0.000	0.000	0.000
149	A	150	SER	0	-0.011	-0.009	15.077	0.050	0.050	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.907	0.952	13.602	0.493	0.493	0.000	0.000	0.000	0.000
151	A	152	PRO	0	0.021	0.021	16.396	-0.043	-0.043	0.000	0.000	0.000	0.000
152	A	153	ILE	0	0.011	-0.019	14.373	0.039	0.039	0.000	0.000	0.000	0.000
153	A	154	PHE	0	0.030	0.010	12.316	-0.082	-0.082	0.000	0.000	0.000	0.000
154	A	155	GLY	0	-0.017	0.018	11.501	0.060	0.060	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.012	-0.004	10.949	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	157	TYR	0	0.008	-0.003	10.367	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.036	0.033	11.858	0.050	0.050	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.026	0.021	13.975	-0.014	-0.014	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.828	0.914	15.281	-0.186	-0.186	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.071	0.027	18.178	0.038	0.038	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.821	0.925	19.474	-0.171	-0.171	0.000	0.000	0.000	0.000
162	A	163	ASN	0	-0.061	-0.034	18.309	-0.016	-0.016	0.000	0.000	0.000	0.000
163	A	164	GLY	0	-0.014	-0.005	16.305	0.036	0.036	0.000	0.000	0.000	0.000
164	A	165	GLY	0	-0.023	-0.002	15.105	0.056	0.056	0.000	0.000	0.000	0.000
165	A	166	GLY	0	-0.014	-0.004	11.429	0.034	0.034	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.057	0.000	10.044	-0.118	-0.118	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-1.042	-1.030	4.915	0.911	1.031	-0.001	-0.004	-0.115	0.000
168	A	169	TYR	0	0.075	0.044	7.536	-0.076	-0.076	0.000	0.000	0.000	0.000
169	A	170	ILE	0	-0.027	-0.008	5.970	-0.131	-0.131	0.000	0.000	0.000	0.000
170	A	171	PHE	0	0.007	-0.014	8.036	0.132	0.132	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.023	0.003	10.333	-0.143	-0.143	0.000	0.000	0.000	0.000
172	A	173	GLY	0	-0.082	-0.054	11.284	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	174	TYR	0	0.021	0.010	10.760	0.028	0.028	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.777	-0.869	8.770	0.083	0.083	0.000	0.000	0.000	0.000
175	A	176	SER	0	-0.010	-0.020	10.895	0.054	0.054	0.000	0.000	0.000	0.000
176	A	177	THR	0	-0.076	-0.045	10.954	0.059	0.059	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.882	0.942	8.033	-0.411	-0.411	0.000	0.000	0.000	0.000
178	A	179	PHE	0	0.008	0.025	13.622	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.928	0.975	17.141	-0.096	-0.096	0.000	0.000	0.000	0.000
180	A	181	GLY	0	-0.019	-0.013	20.472	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.026	-0.021	21.481	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.005	0.005	17.663	0.009	0.009	0.000	0.000	0.000	0.000
183	A	184	THR	0	-0.012	-0.005	21.984	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	185	THR	0	0.002	-0.002	23.881	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.032	-0.015	25.017	0.009	0.009	0.000	0.000	0.000	0.000
186	A	187	PRO	0	0.024	0.013	25.967	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	188	ILE	0	-0.016	-0.008	24.227	0.006	0.006	0.000	0.000	0.000	0.000
188	A	189	ASP	-1	-0.848	-0.888	27.674	-0.054	-0.054	0.000	0.000	0.000	0.000
189	A	190	ASN	0	-0.011	-0.018	27.314	0.009	0.009	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.066	-0.046	29.221	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.884	0.937	31.641	0.033	0.033	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.006	0.002	28.495	0.003	0.003	0.000	0.000	0.000	0.000
193	A	194	TRP	0	0.007	0.001	25.969	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	195	TRP	0	-0.009	-0.016	20.177	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.027	0.025	25.165	0.010	0.010	0.000	0.000	0.000	0.000
196	A	197	ILE	0	0.000	0.005	25.937	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	198	THR	0	0.026	0.000	29.075	0.003	0.003	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.069	-0.017	29.931	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.848	-0.937	32.334	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	201	ARG	1	0.898	0.936	34.457	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	202	ALA	0	0.025	0.027	34.170	0.001	0.001	0.000	0.000	0.000	0.000
202	A	203	THR	0	-0.077	-0.043	34.951	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	204	VAL	0	0.090	0.048	35.250	0.003	0.003	0.000	0.000	0.000	0.000
204	A	205	GLY	0	-0.023	-0.026	36.992	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.038	-0.023	38.996	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	207	SER	0	-0.010	0.006	41.119	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	208	THR	0	0.001	-0.003	39.846	0.001	0.001	0.000	0.000	0.000	0.000
208	A	209	VAL	0	-0.018	-0.001	37.043	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.039	0.023	37.081	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	SER	0	-0.013	0.001	38.578	0.001	0.001	0.000	0.000	0.000	0.000
211	A	212	SER	0	0.030	-0.001	36.675	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	PHE	0	-0.079	-0.032	31.873	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.793	-0.881	33.027	-0.023	-0.023	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.007	-0.010	30.157	0.006	0.006	0.000	0.000	0.000	0.000
215	A	216	ILE	0	-0.038	-0.009	26.811	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	217	LEU	0	-0.044	-0.020	21.825	0.009	0.009	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.828	-0.903	22.512	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	219	THR	0	-0.015	-0.040	16.978	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	GLY	0	0.053	0.047	19.643	0.017	0.017	0.000	0.000	0.000	0.000
220	A	221	THR	0	-0.072	-0.033	21.483	0.005	0.005	0.000	0.000	0.000	0.000
221	A	222	THR	0	-0.011	-0.005	23.364	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.021	-0.012	24.429	0.005	0.005	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.031	0.004	26.827	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	225	ILE	0	0.008	0.001	28.553	0.001	0.001	0.000	0.000	0.000	0.000
225	A	226	LEU	0	-0.006	-0.018	31.436	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	227	PRO	0	0.072	0.038	34.254	0.002	0.002	0.000	0.000	0.000	0.000
227	A	228	ASN	0	0.049	0.018	37.520	0.004	0.004	0.000	0.000	0.000	0.000
228	A	229	ASN	0	-0.022	-0.019	40.484	0.003	0.003	0.000	0.000	0.000	0.000
229	A	230	ILE	0	0.019	0.012	36.109	0.002	0.002	0.000	0.000	0.000	0.000
230	A	231	ALA	0	0.050	0.033	36.975	0.003	0.003	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.032	0.015	37.886	0.003	0.003	0.000	0.000	0.000	0.000
232	A	233	SER	0	-0.120	-0.073	40.416	0.002	0.002	0.000	0.000	0.000	0.000
233	A	234	VAL	0	0.008	0.002	34.841	0.001	0.001	0.000	0.000	0.000	0.000
234	A	235	ALA	0	0.026	0.011	38.252	0.003	0.003	0.000	0.000	0.000	0.000
235	A	236	ARG	1	0.918	0.953	39.431	-0.022	-0.022	0.000	0.000	0.000	0.000
236	A	237	ALA	0	-0.054	-0.012	39.054	0.000	0.000	0.000	0.000	0.000	0.000
237	A	238	TYR	0	-0.071	-0.045	34.306	0.001	0.001	0.000	0.000	0.000	0.000
238	A	239	GLY	0	-0.055	-0.013	39.379	0.003	0.003	0.000	0.000	0.000	0.000
239	A	240	ALA	0	-0.030	-0.006	38.216	0.002	0.002	0.000	0.000	0.000	0.000
240	A	241	SER	0	-0.014	-0.016	40.232	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	242	ASP	-1	-0.863	-0.902	40.716	0.037	0.037	0.000	0.000	0.000	0.000
242	A	243	ASN	0	0.026	0.034	37.566	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	244	GLY	0	-0.062	-0.033	41.253	0.000	0.000	0.000	0.000	0.000	0.000
244	A	245	ASP	-1	-0.867	-0.920	38.020	0.047	0.047	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.008	0.003	36.709	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	THR	0	-0.048	-0.035	33.967	0.003	0.003	0.000	0.000	0.000	0.000
247	A	248	TYR	0	0.019	-0.004	35.657	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	249	THR	0	-0.026	-0.022	36.199	0.007	0.007	0.000	0.000	0.000	0.000
249	A	250	ILE	0	-0.048	-0.032	34.239	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	251	SER	0	-0.026	-0.015	37.227	0.002	0.002	0.000	0.000	0.000	0.000
251	A	252	CYS	0	0.054	0.026	33.757	0.008	0.008	0.000	0.000	0.000	0.000
252	A	253	ASP	-1	-0.869	-0.893	34.149	0.091	0.091	0.000	0.000	0.000	0.000
253	A	254	THR	0	0.007	-0.008	31.126	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	255	SER	0	-0.062	-0.049	34.101	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	256	ARG	1	0.929	0.963	35.258	-0.066	-0.066	0.000	0.000	0.000	0.000
256	A	257	PHE	0	-0.034	-0.010	34.384	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.945	0.975	34.718	-0.046	-0.046	0.000	0.000	0.000	0.000
258	A	259	PRO	0	0.055	0.020	30.468	0.000	0.000	0.000	0.000	0.000	0.000
259	A	260	LEU	0	0.029	0.038	30.849	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	261	VAL	0	-0.048	-0.032	30.303	0.002	0.002	0.000	0.000	0.000	0.000
261	A	262	PHE	0	0.033	0.012	28.397	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	263	SER	0	-0.023	-0.020	30.308	0.000	0.000	0.000	0.000	0.000	0.000
263	A	264	ILE	0	0.014	-0.008	26.993	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	265	ASN	0	0.036	0.025	29.367	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	266	GLY	0	-0.024	-0.008	31.224	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	267	ALA	0	-0.022	0.006	28.171	0.003	0.003	0.000	0.000	0.000	0.000
267	A	268	SER	0	-0.051	-0.034	29.612	0.002	0.002	0.000	0.000	0.000	0.000
268	A	269	PHE	0	0.021	0.018	23.829	0.002	0.002	0.000	0.000	0.000	0.000
269	A	270	GLN	0	-0.032	-0.025	26.095	0.005	0.005	0.000	0.000	0.000	0.000
270	A	271	VAL	0	0.045	0.049	25.569	0.005	0.005	0.000	0.000	0.000	0.000
271	A	272	SER	0	-0.037	-0.067	25.627	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	273	PRO	0	0.042	-0.005	27.553	0.001	0.001	0.000	0.000	0.000	0.000
273	A	274	ASP	-1	-0.761	-0.860	24.922	0.139	0.139	0.000	0.000	0.000	0.000
274	A	275	SER	0	0.011	0.019	24.713	0.006	0.006	0.000	0.000	0.000	0.000
275	A	276	LEU	0	-0.049	-0.011	26.808	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	277	VAL	0	-0.020	-0.003	29.519	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	278	PHE	0	-0.020	-0.001	24.986	0.007	0.007	0.000	0.000	0.000	0.000
278	A	279	GLU	-1	-0.951	-0.974	27.184	0.129	0.129	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.930	-0.973	29.511	0.106	0.106	0.000	0.000	0.000	0.000
280	A	281	PHE	0	-0.004	-0.007	31.898	0.007	0.007	0.000	0.000	0.000	0.000
281	A	282	GLN	0	-0.058	-0.045	34.259	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	283	GLY	0	0.007	0.008	36.377	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	284	GLN	0	0.004	0.016	37.160	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	286	ILE	0	0.023	0.020	32.209	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	287	ALA	0	0.000	-0.014	31.877	0.007	0.007	0.000	0.000	0.000	0.000
286	A	288	GLY	0	0.012	0.012	28.995	0.001	0.001	0.000	0.000	0.000	0.000
287	A	289	PHE	0	-0.039	-0.024	29.002	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	290	GLY	0	0.073	0.027	31.636	0.002	0.002	0.000	0.000	0.000	0.000
289	A	291	TYR	0	-0.118	-0.069	33.856	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	292	GLY	0	0.059	0.031	35.659	0.002	0.002	0.000	0.000	0.000	0.000
291	A	293	ASN	0	-0.058	-0.034	36.561	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	294	TRP	0	0.003	0.006	33.060	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	295	ASP	-1	-0.929	-0.971	37.453	-0.008	-0.008	0.000	0.000	0.000	0.000
294	A	296	PHE	0	-0.029	-0.004	31.212	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	297	ALA	0	-0.027	-0.033	31.304	0.003	0.003	0.000	0.000	0.000	0.000
296	A	298	ILE	0	0.007	0.014	26.873	-0.007	-0.007	0.000	0.000	0.000	0.000
297	A	299	ILE	0	-0.056	-0.046	24.634	0.010	0.010	0.000	0.000	0.000	0.000
298	A	300	GLY	0	0.087	0.050	23.496	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	301	ASP	-1	-0.782	-0.921	20.030	0.096	0.096	0.000	0.000	0.000	0.000
300	A	302	THR	0	-0.116	-0.058	21.629	0.014	0.014	0.000	0.000	0.000	0.000
301	A	303	PHE	0	-0.026	-0.028	23.017	0.006	0.006	0.000	0.000	0.000	0.000
302	A	304	LEU	0	0.041	0.013	18.638	0.002	0.002	0.000	0.000	0.000	0.000
303	A	305	LYS	1	0.836	0.938	17.998	-0.142	-0.142	0.000	0.000	0.000	0.000
304	A	306	ASN	0	-0.077	-0.053	19.081	0.027	0.027	0.000	0.000	0.000	0.000
305	A	307	ASN	0	-0.105	-0.070	19.878	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	308	TYR	0	0.094	0.061	10.718	-0.030	-0.030	0.000	0.000	0.000	0.000
307	A	309	VAL	0	0.012	0.002	16.048	-0.013	-0.013	0.000	0.000	0.000	0.000
308	A	310	VAL	0	-0.029	-0.010	15.164	-0.017	-0.017	0.000	0.000	0.000	0.000
309	A	311	PHE	0	0.049	0.017	16.228	0.015	0.015	0.000	0.000	0.000	0.000
310	A	312	ASN	0	0.011	0.005	17.478	-0.045	-0.045	0.000	0.000	0.000	0.000
311	A	313	GLN	0	0.026	-0.005	19.839	0.016	0.016	0.000	0.000	0.000	0.000
312	A	314	GLY	0	-0.040	-0.032	21.734	0.008	0.008	0.000	0.000	0.000	0.000
313	A	315	VAL	0	-0.086	0.004	23.630	0.007	0.007	0.000	0.000	0.000	0.000
314	A	316	PRO	0	-0.010	0.000	24.475	0.005	0.005	0.000	0.000	0.000	0.000
315	A	317	GLU	-1	-0.921	-0.998	22.973	-0.111	-0.111	0.000	0.000	0.000	0.000
316	A	318	VAL	0	0.030	0.010	20.862	-0.014	-0.014	0.000	0.000	0.000	0.000
317	A	319	GLN	0	-0.041	-0.016	19.437	-0.009	-0.009	0.000	0.000	0.000	0.000
318	A	320	ILE	0	0.015	0.012	19.530	0.000	0.000	0.000	0.000	0.000	0.000
319	A	321	ALA	0	0.014	0.003	19.431	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	322	PRO	0	0.011	0.014	19.929	0.010	0.010	0.000	0.000	0.000	0.000
321	A	323	VAL	0	0.034	0.031	16.940	-0.007	-0.007	0.000	0.000	0.000	0.000
322	A	324	ALA	0	-0.074	-0.037	16.517	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	325	GLU	-1	-0.914	-0.961	17.426	0.204	0.204	0.000	0.000	0.000	0.000

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