FMO DATABASE

FMODB ID: JQ419

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4573173.447216
FMO2-HF: Nuclear repulsion	4453340.133873
FMO2-HF: Total energy	-119833.313343
FMO2-MP2: Total energy	-120185.840039

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.
-1.818	1.867	2.085	-2.42	-3.351	-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 : 0.039 / q_NPA : 0.021

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	0.008	-0.013	3.729	-1.513	0.560	0.001	-1.207	-0.867	0.005
4	A	4	GLY	0	0.027	0.016	6.402	0.339	0.339	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.092	-0.029	2.333	-0.179	-0.068	1.744	-0.631	-1.223	-0.003
6	A	6	VAL	0	-0.027	-0.025	3.400	-1.004	-0.362	0.053	-0.316	-0.379	-0.002
7	A	7	PRO	0	0.005	0.004	2.979	-0.721	-0.104	0.288	-0.221	-0.685	-0.001
8	A	8	MET	0	-0.055	0.000	5.644	-0.147	-0.147	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.064	-0.034	9.406	0.118	0.118	0.000	0.000	0.000	0.000
10	A	10	ASH	0	-0.049	-0.040	12.187	-0.084	-0.084	0.000	0.000	0.000	0.000
11	A	11	TYR	0	0.002	-0.001	15.150	0.027	0.027	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.022	0.005	18.242	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.069	-0.053	20.440	0.033	0.033	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.761	-0.843	19.348	0.236	0.236	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.025	-0.001	20.427	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.759	-0.868	18.320	0.168	0.168	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.032	-0.035	13.913	0.040	0.040	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.061	0.046	13.434	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.034	0.000	10.040	0.116	0.116	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.099	-0.053	8.710	-0.062	-0.062	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.013	0.014	8.666	-0.097	-0.097	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.043	-0.018	10.402	0.073	0.073	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.000	0.000	12.696	-0.060	-0.060	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.022	0.017	16.303	0.035	0.035	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.059	-0.036	17.609	-0.041	-0.041	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.019	-0.027	17.804	0.014	0.014	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.013	0.021	16.496	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.838	0.924	16.742	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.889	0.936	9.299	-0.088	-0.088	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.014	0.004	13.544	0.019	0.019	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.001	-0.008	13.279	0.076	0.076	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.011	0.006	13.641	-0.026	-0.026	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.775	-0.910	14.216	0.181	0.181	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.044	-0.031	10.018	-0.044	-0.044	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.714	-0.809	15.689	0.032	0.032	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.041	-0.040	17.796	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.067	0.040	20.299	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.116	-0.086	22.659	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	SER	0	0.030	-0.022	22.047	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.762	-0.818	22.599	-0.043	-0.043	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.030	-0.007	16.940	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	TRP	0	-0.036	-0.015	20.772	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.036	0.017	18.675	0.011	0.011	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.065	0.042	21.777	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.048	-0.039	23.150	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.020	-0.037	25.752	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.041	-0.010	28.499	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	CYS	0	-0.078	0.013	27.061	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.023	-0.009	30.690	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.097	-0.085	32.104	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.100	0.064	26.705	0.000	0.000	0.000	0.000	0.000	0.000
52	A	53	SER	0	-0.070	-0.025	26.271	0.006	0.006	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.891	0.940	21.080	-0.197	-0.197	0.000	0.000	0.000	0.000
54	A	55	GLN	0	0.020	0.022	21.578	0.009	0.009	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.049	-0.033	17.999	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.778	0.874	20.720	-0.111	-0.111	0.000	0.000	0.000	0.000
57	A	58	TYR	0	-0.009	-0.047	20.348	0.003	0.003	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.791	-0.902	22.501	0.015	0.015	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.001	0.007	24.901	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	61	ASN	0	-0.083	-0.048	26.834	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	62	GLN	0	-0.015	0.000	23.660	0.005	0.005	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.017	-0.026	21.988	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	64	SER	0	0.001	-0.007	23.512	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	THR	0	-0.081	-0.055	21.598	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	66	TYR	0	0.007	0.021	24.152	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	67	GLN	0	-0.065	-0.032	25.543	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.025	0.009	27.751	0.001	0.001	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.767	-0.863	29.620	-0.065	-0.065	0.000	0.000	0.000	0.000
69	A	70	GLY	0	-0.003	0.001	31.620	0.005	0.005	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.796	0.880	29.530	0.066	0.066	0.000	0.000	0.000	0.000
71	A	72	THR	0	0.009	-0.002	32.083	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	73	TRP	0	0.003	0.004	26.717	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	74	SER	0	-0.050	-0.050	31.236	0.006	0.006	0.000	0.000	0.000	0.000
74	A	75	ILE	0	0.013	0.027	26.150	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	76	SER	0	-0.043	-0.045	30.263	0.005	0.005	0.000	0.000	0.000	0.000
76	A	77	TYR	0	0.029	0.026	23.858	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.026	0.007	29.422	0.000	0.000	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.792	-0.867	28.951	0.061	0.061	0.000	0.000	0.000	0.000
79	A	80	GLY	0	-0.017	0.001	31.238	0.002	0.002	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.104	-0.061	28.698	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	82	SER	0	0.005	-0.013	30.355	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.013	0.012	27.864	0.007	0.007	0.000	0.000	0.000	0.000
83	A	84	SER	0	0.000	0.009	29.850	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.020	0.008	30.196	0.006	0.006	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.034	-0.009	29.639	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.010	0.004	27.305	0.001	0.001	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.046	-0.012	25.340	0.004	0.004	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.907	0.968	23.971	0.124	0.124	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.665	-0.752	20.779	-0.101	-0.101	0.000	0.000	0.000	0.000
90	A	91	ASN	0	-0.044	-0.028	17.303	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.039	0.017	13.669	0.032	0.032	0.000	0.000	0.000	0.000
92	A	93	ASN	0	-0.107	-0.059	9.125	-0.131	-0.131	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.056	0.035	9.095	0.092	0.092	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.104	0.056	4.755	-0.037	-0.020	-0.001	-0.001	-0.015	0.000
95	A	96	GLY	0	-0.009	-0.005	5.613	-0.587	-0.587	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.020	-0.003	7.465	0.201	0.201	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.034	-0.025	10.431	0.127	0.127	0.000	0.000	0.000	0.000
98	A	99	ILE	0	0.045	0.030	13.414	0.030	0.030	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.940	0.968	15.876	0.378	0.378	0.000	0.000	0.000	0.000
100	A	101	GLY	0	-0.020	-0.012	19.043	0.012	0.012	0.000	0.000	0.000	0.000
101	A	102	GLN	0	0.034	0.018	18.067	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.040	-0.027	20.600	0.010	0.010	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.020	0.021	19.817	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	105	GLH	0	-0.033	-0.064	22.691	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	106	LEU	0	0.017	0.017	23.817	0.010	0.010	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.057	0.027	25.635	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.924	0.946	27.540	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.892	0.931	30.996	-0.031	-0.031	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.745	-0.875	26.329	0.073	0.073	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.046	0.037	30.081	0.001	0.001	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.007	-0.014	29.494	0.005	0.005	0.000	0.000	0.000	0.000
112	A	113	SER	0	0.049	0.036	27.889	0.006	0.006	0.000	0.000	0.000	0.000
113	A	114	PHE	0	0.077	0.030	23.869	0.010	0.010	0.000	0.000	0.000	0.000
114	A	115	ALA	0	-0.044	-0.005	24.920	0.012	0.012	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.046	-0.039	26.893	0.007	0.007	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.021	0.026	23.473	0.013	0.013	0.000	0.000	0.000	0.000
117	A	118	PRO	0	-0.093	-0.043	18.576	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	119	ASN	0	-0.035	-0.020	17.816	0.008	0.008	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.758	-0.868	17.428	0.177	0.177	0.000	0.000	0.000	0.000
120	A	121	GLY	0	0.007	-0.005	19.715	-0.027	-0.027	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.009	0.008	18.555	0.021	0.021	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.061	-0.032	13.673	-0.030	-0.030	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.018	0.023	17.115	0.005	0.005	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.057	-0.048	14.208	-0.035	-0.035	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.051	0.052	18.726	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	127	PHE	0	-0.010	-0.010	22.028	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.833	-0.892	24.433	-0.095	-0.095	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.061	-0.031	25.789	0.005	0.005	0.000	0.000	0.000	0.000
129	A	130	ILE	0	-0.023	0.007	26.323	0.005	0.005	0.000	0.000	0.000	0.000
130	A	131	THR	0	-0.048	-0.007	24.940	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.053	-0.065	27.572	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.046	-0.009	29.202	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.995	0.980	29.779	0.033	0.033	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.010	-0.002	30.371	0.001	0.001	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.016	0.007	24.559	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.870	0.940	23.268	0.105	0.105	0.000	0.000	0.000	0.000
137	A	138	THR	0	0.081	0.050	20.051	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	139	PRO	0	0.074	0.026	15.369	-0.021	-0.021	0.000	0.000	0.000	0.000
139	A	140	MET	0	0.045	0.040	15.602	-0.052	-0.052	0.000	0.000	0.000	0.000
140	A	141	ASH	0	-0.048	-0.050	17.558	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	142	ASN	0	-0.039	-0.023	18.646	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.004	-0.003	12.471	-0.026	-0.026	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.003	0.002	16.362	-0.029	-0.029	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.062	-0.048	19.058	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	146	GLN	0	-0.045	-0.026	18.066	-0.018	-0.018	0.000	0.000	0.000	0.000
146	A	147	GLY	0	-0.007	-0.002	18.646	-0.024	-0.024	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.074	-0.024	13.334	-0.047	-0.047	0.000	0.000	0.000	0.000
148	A	149	ILE	0	0.001	0.005	12.335	-0.103	-0.103	0.000	0.000	0.000	0.000
149	A	150	SER	0	-0.022	-0.007	14.834	0.051	0.051	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.897	0.935	13.413	0.472	0.472	0.000	0.000	0.000	0.000
151	A	152	PRO	0	0.022	0.025	16.363	-0.034	-0.034	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.009	-0.017	14.307	0.033	0.033	0.000	0.000	0.000	0.000
153	A	154	PHE	0	0.032	-0.003	12.191	-0.069	-0.069	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.018	0.035	11.685	0.050	0.050	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.041	-0.017	10.695	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	157	TYR	0	-0.003	-0.010	10.461	0.009	0.009	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.023	0.011	11.694	0.055	0.055	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.013	0.019	13.884	-0.030	-0.030	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.797	0.886	15.247	-0.178	-0.178	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.072	0.016	18.380	0.031	0.031	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.737	0.859	19.633	-0.184	-0.184	0.000	0.000	0.000	0.000
162	A	163	ASN	0	-0.060	-0.045	17.945	-0.026	-0.026	0.000	0.000	0.000	0.000
163	A	164	GLY	0	-0.012	-0.001	16.388	0.032	0.032	0.000	0.000	0.000	0.000
164	A	165	GLY	0	-0.010	0.010	15.386	0.052	0.052	0.000	0.000	0.000	0.000
165	A	166	GLY	0	-0.010	-0.007	11.518	0.036	0.036	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.060	0.010	10.013	-0.134	-0.134	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.947	-0.973	4.157	1.220	1.445	0.000	-0.044	-0.182	0.000
168	A	169	TYR	0	0.076	0.042	7.278	-0.140	-0.140	0.000	0.000	0.000	0.000
169	A	170	ILE	0	-0.014	-0.015	6.058	-0.079	-0.079	0.000	0.000	0.000	0.000
170	A	171	PHE	0	0.032	0.006	8.011	0.076	0.076	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.032	0.008	10.159	-0.144	-0.144	0.000	0.000	0.000	0.000
172	A	173	GLY	0	-0.077	-0.045	11.093	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	174	TYR	0	0.032	0.016	11.026	0.049	0.049	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.793	-0.867	9.004	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	176	SER	0	0.021	0.000	11.264	0.046	0.046	0.000	0.000	0.000	0.000
176	A	177	THR	0	-0.104	-0.066	10.945	0.060	0.060	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.832	0.912	7.254	-0.388	-0.388	0.000	0.000	0.000	0.000
178	A	179	PHE	0	-0.006	0.002	13.377	0.007	0.007	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.860	0.936	17.011	-0.113	-0.113	0.000	0.000	0.000	0.000
180	A	181	GLY	0	0.003	0.002	20.457	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.023	-0.028	21.297	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.014	0.009	17.098	0.009	0.009	0.000	0.000	0.000	0.000
183	A	184	THR	0	-0.023	-0.010	21.553	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	185	THR	0	-0.022	-0.021	23.784	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.011	-0.008	24.761	0.009	0.009	0.000	0.000	0.000	0.000
186	A	187	PRO	0	0.012	0.011	25.563	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	188	ILE	0	-0.048	-0.017	23.807	0.007	0.007	0.000	0.000	0.000	0.000
188	A	189	ASP	-1	-0.783	-0.854	27.257	-0.039	-0.039	0.000	0.000	0.000	0.000
189	A	190	ASN	0	-0.003	-0.015	26.804	0.006	0.006	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.093	-0.074	28.898	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.850	0.931	31.123	0.012	0.012	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.002	-0.001	27.941	0.004	0.004	0.000	0.000	0.000	0.000
193	A	194	TRP	0	0.040	0.015	25.493	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	195	TRP	0	-0.014	-0.028	19.860	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.024	0.019	24.671	0.010	0.010	0.000	0.000	0.000	0.000
196	A	197	ILE	0	-0.022	-0.013	25.514	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	198	THR	0	0.007	-0.012	28.841	0.004	0.004	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.051	-0.014	29.525	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.752	-0.878	32.008	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	201	ARG	1	0.860	0.928	34.290	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	202	ALA	0	0.007	0.013	33.931	0.002	0.002	0.000	0.000	0.000	0.000
202	A	203	THR	0	-0.038	-0.025	34.594	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	204	VAL	0	0.038	0.029	34.786	0.004	0.004	0.000	0.000	0.000	0.000
204	A	205	GLY	0	-0.012	-0.011	36.423	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.019	-0.022	38.358	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	207	SER	0	-0.003	0.015	40.761	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	208	THR	0	-0.005	-0.014	39.139	0.002	0.002	0.000	0.000	0.000	0.000
208	A	209	VAL	0	-0.002	0.009	36.639	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.022	0.020	37.052	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	SER	0	0.010	0.005	38.399	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	SER	0	0.010	0.006	36.529	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	PHE	0	-0.069	-0.032	31.442	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.784	-0.870	32.667	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.013	-0.006	30.082	0.006	0.006	0.000	0.000	0.000	0.000
215	A	216	ILE	0	-0.046	-0.013	26.299	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	217	LEU	0	-0.010	0.000	21.563	0.009	0.009	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.835	-0.894	22.174	0.031	0.031	0.000	0.000	0.000	0.000
218	A	219	THR	0	-0.007	-0.045	16.460	0.002	0.002	0.000	0.000	0.000	0.000
219	A	220	GLY	0	0.016	0.030	19.288	0.019	0.019	0.000	0.000	0.000	0.000
220	A	221	THR	0	-0.074	-0.054	21.582	0.003	0.003	0.000	0.000	0.000	0.000
221	A	222	THR	0	-0.001	-0.008	22.821	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.027	-0.007	23.879	0.005	0.005	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.031	-0.016	26.664	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	225	ILE	0	0.019	0.022	28.258	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	226	LEU	0	-0.014	-0.016	31.026	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	227	PRO	0	0.100	0.044	33.842	0.002	0.002	0.000	0.000	0.000	0.000
227	A	228	ASN	0	0.018	-0.003	37.174	0.003	0.003	0.000	0.000	0.000	0.000
228	A	229	ASN	0	-0.020	-0.016	39.908	0.003	0.003	0.000	0.000	0.000	0.000
229	A	230	ILE	0	0.006	0.009	35.687	0.001	0.001	0.000	0.000	0.000	0.000
230	A	231	ALA	0	0.018	0.018	36.369	0.002	0.002	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.060	0.025	37.297	0.003	0.003	0.000	0.000	0.000	0.000
232	A	233	SER	0	-0.101	-0.072	39.751	0.001	0.001	0.000	0.000	0.000	0.000
233	A	234	VAL	0	-0.010	-0.006	34.055	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	ALA	0	0.022	0.017	37.492	0.003	0.003	0.000	0.000	0.000	0.000
235	A	236	ARG	1	0.909	0.958	38.914	-0.030	-0.030	0.000	0.000	0.000	0.000
236	A	237	ALA	0	-0.048	-0.013	38.464	0.000	0.000	0.000	0.000	0.000	0.000
237	A	238	TYR	0	-0.059	-0.042	33.951	0.001	0.001	0.000	0.000	0.000	0.000
238	A	239	GLY	0	-0.044	-0.014	38.995	0.003	0.003	0.000	0.000	0.000	0.000
239	A	240	ALA	0	-0.023	-0.002	37.878	0.001	0.001	0.000	0.000	0.000	0.000
240	A	241	SER	0	-0.017	-0.007	39.824	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	242	ASP	-1	-0.820	-0.898	40.294	0.049	0.049	0.000	0.000	0.000	0.000
242	A	243	ASN	0	0.000	0.018	36.890	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	244	GLY	0	-0.044	-0.016	40.680	0.000	0.000	0.000	0.000	0.000	0.000
244	A	245	ASP	-1	-0.859	-0.908	36.965	0.062	0.062	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.029	0.023	35.970	0.001	0.001	0.000	0.000	0.000	0.000
246	A	247	THR	0	-0.060	-0.050	33.317	0.003	0.003	0.000	0.000	0.000	0.000
247	A	248	TYR	0	-0.013	-0.029	35.201	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	249	THR	0	-0.006	-0.009	35.647	0.008	0.008	0.000	0.000	0.000	0.000
249	A	250	ILE	0	-0.064	-0.038	33.816	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	251	SER	0	-0.052	-0.051	36.949	0.002	0.002	0.000	0.000	0.000	0.000
251	A	252	CYS	0	0.048	0.032	33.162	0.010	0.010	0.000	0.000	0.000	0.000
252	A	253	ASP	-1	-0.794	-0.843	33.803	0.088	0.088	0.000	0.000	0.000	0.000
253	A	254	THR	0	0.033	0.025	31.059	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	255	SER	0	-0.070	-0.055	34.283	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	256	ARG	1	0.855	0.910	35.251	-0.074	-0.074	0.000	0.000	0.000	0.000
256	A	257	PHE	0	-0.045	-0.011	34.234	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.937	0.960	34.418	-0.054	-0.054	0.000	0.000	0.000	0.000
258	A	259	PRO	0	0.053	0.031	29.884	0.000	0.000	0.000	0.000	0.000	0.000
259	A	260	LEU	0	0.031	0.029	30.762	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	261	VAL	0	-0.055	-0.026	30.045	0.003	0.003	0.000	0.000	0.000	0.000
261	A	262	PHE	0	0.024	0.005	28.271	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	263	SER	0	-0.053	-0.051	29.957	0.000	0.000	0.000	0.000	0.000	0.000
263	A	264	ILE	0	0.006	-0.009	26.482	0.000	0.000	0.000	0.000	0.000	0.000
264	A	265	ASN	0	-0.015	-0.014	28.792	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	266	GLY	0	-0.024	-0.003	31.158	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	267	ALA	0	-0.024	0.009	27.771	0.003	0.003	0.000	0.000	0.000	0.000
267	A	268	SER	0	-0.059	-0.041	28.960	0.003	0.003	0.000	0.000	0.000	0.000
268	A	269	PHE	0	0.014	0.012	23.493	0.002	0.002	0.000	0.000	0.000	0.000
269	A	270	GLN	0	-0.041	-0.033	25.627	0.005	0.005	0.000	0.000	0.000	0.000
270	A	271	VAL	0	0.044	0.049	25.320	0.007	0.007	0.000	0.000	0.000	0.000
271	A	272	SER	0	-0.007	-0.040	25.639	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	273	PRO	0	0.041	-0.009	27.453	0.002	0.002	0.000	0.000	0.000	0.000
273	A	274	ASP	-1	-0.765	-0.838	24.501	0.150	0.150	0.000	0.000	0.000	0.000
274	A	275	SER	0	0.009	0.013	24.577	0.012	0.012	0.000	0.000	0.000	0.000
275	A	276	LEU	0	-0.046	-0.016	26.478	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	277	VAL	0	-0.026	-0.004	29.118	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	278	PHE	0	-0.022	-0.005	24.580	0.007	0.007	0.000	0.000	0.000	0.000
278	A	279	GLU	-1	-0.860	-0.917	26.525	0.172	0.172	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.892	-0.963	28.830	0.108	0.108	0.000	0.000	0.000	0.000
280	A	281	PHE	0	-0.019	-0.013	31.378	0.007	0.007	0.000	0.000	0.000	0.000
281	A	282	GLN	0	-0.060	-0.041	34.025	-0.010	-0.010	0.000	0.000	0.000	0.000
282	A	283	GLY	0	0.018	0.022	35.979	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	284	GLN	0	-0.019	-0.002	36.926	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	286	ILE	0	0.034	0.025	31.629	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	287	ALA	0	0.011	-0.004	31.456	0.008	0.008	0.000	0.000	0.000	0.000
286	A	288	GLY	0	0.012	0.016	28.333	0.003	0.003	0.000	0.000	0.000	0.000
287	A	289	PHE	0	-0.018	-0.016	28.337	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	290	GLY	0	0.056	0.023	31.071	0.002	0.002	0.000	0.000	0.000	0.000
289	A	291	TYR	0	-0.140	-0.086	33.513	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	292	GLY	0	0.073	0.035	35.086	0.003	0.003	0.000	0.000	0.000	0.000
291	A	293	ASN	0	-0.069	-0.025	36.037	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	294	TRP	0	-0.007	-0.010	32.458	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	295	ASP	-1	-0.906	-0.960	37.078	0.005	0.005	0.000	0.000	0.000	0.000
294	A	296	PHE	0	-0.031	-0.008	30.599	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	297	ALA	0	-0.030	-0.024	30.808	0.004	0.004	0.000	0.000	0.000	0.000
296	A	298	ILE	0	-0.003	0.000	26.461	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	299	ILE	0	-0.037	-0.024	24.447	0.009	0.009	0.000	0.000	0.000	0.000
298	A	300	GLY	0	0.101	0.052	23.141	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	301	ASP	-1	-0.799	-0.920	19.096	0.144	0.144	0.000	0.000	0.000	0.000
300	A	302	THR	0	-0.112	-0.065	21.260	0.014	0.014	0.000	0.000	0.000	0.000
301	A	303	PHE	0	-0.009	-0.015	22.910	0.001	0.001	0.000	0.000	0.000	0.000
302	A	304	LEU	0	0.024	0.019	18.300	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	305	LYS	1	0.852	0.929	17.875	-0.171	-0.171	0.000	0.000	0.000	0.000
304	A	306	ASN	0	-0.061	-0.053	18.954	0.017	0.017	0.000	0.000	0.000	0.000
305	A	307	ASN	0	-0.113	-0.069	19.827	-0.015	-0.015	0.000	0.000	0.000	0.000
306	A	308	TYR	0	0.087	0.058	10.829	-0.027	-0.027	0.000	0.000	0.000	0.000
307	A	309	VAL	0	0.012	0.003	15.729	-0.017	-0.017	0.000	0.000	0.000	0.000
308	A	310	VAL	0	-0.024	-0.014	14.840	-0.012	-0.012	0.000	0.000	0.000	0.000
309	A	311	PHE	0	0.061	0.033	15.867	0.008	0.008	0.000	0.000	0.000	0.000
310	A	312	ASN	0	-0.040	-0.041	17.251	-0.046	-0.046	0.000	0.000	0.000	0.000
311	A	313	GLN	0	0.020	-0.008	19.827	0.007	0.007	0.000	0.000	0.000	0.000
312	A	314	GLY	0	-0.025	-0.022	21.726	0.006	0.006	0.000	0.000	0.000	0.000
313	A	315	VAL	0	-0.069	0.001	23.794	0.005	0.005	0.000	0.000	0.000	0.000
314	A	316	PRO	0	-0.009	0.008	24.443	0.004	0.004	0.000	0.000	0.000	0.000
315	A	317	GLU	-1	-0.826	-0.924	22.275	-0.105	-0.105	0.000	0.000	0.000	0.000
316	A	318	VAL	0	0.021	0.005	20.280	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	319	GLN	0	-0.048	-0.022	19.292	-0.010	-0.010	0.000	0.000	0.000	0.000
318	A	320	ILE	0	0.023	0.020	19.192	0.003	0.003	0.000	0.000	0.000	0.000
319	A	321	ALA	0	0.021	0.011	19.067	-0.007	-0.007	0.000	0.000	0.000	0.000
320	A	322	PRO	0	0.027	0.011	19.558	0.014	0.014	0.000	0.000	0.000	0.000
321	A	323	VAL	0	0.041	0.022	16.489	-0.008	-0.008	0.000	0.000	0.000	0.000
322	A	324	ALA	0	-0.055	-0.021	15.986	-0.011	-0.011	0.000	0.000	0.000	0.000
323	A	325	GLU	-1	-0.825	-0.874	17.222	0.221	0.221	0.000	0.000	0.000	0.000

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