FMO DATABASE

FMODB ID: 9GV42

Calculation Name: 3PSG-A-Xray372

Preferred Name: Pepsin A

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3PSG

Chain ID: A

ChEMBL ID: CHEMBL2714

UniProt ID: P00791

Base Structure: X-ray

Registration Date: 2023-06-19

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	367
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5831314.911615
FMO2-HF: Nuclear repulsion	5692071.772946
FMO2-HF: Total energy	-139243.138669
FMO2-MP2: Total energy	-139649.209717

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:LEU)

Summations of interaction energy for fragment #1(A:1:LEU)

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.
-7.078	-2.234	4.225	-2.788	-6.278	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.006

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	LYS	1	0.822	0.909	2.200	-2.582	-0.856	3.757	-1.672	-3.811	0.010
4	A	4	VAL	0	0.033	0.021	5.259	-0.043	0.021	-0.001	-0.006	-0.057	0.000
5	A	5	PRO	0	-0.030	-0.023	9.014	0.156	0.156	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.012	0.006	10.982	-0.002	-0.002	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.037	-0.031	14.038	0.044	0.044	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.795	0.880	17.431	0.090	0.090	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.822	0.918	20.216	0.212	0.212	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.833	0.910	23.555	0.089	0.089	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.073	0.029	26.684	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.001	0.005	27.605	0.005	0.005	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.803	0.851	29.899	0.080	0.080	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.017	0.003	28.749	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.025	-0.018	29.227	0.010	0.010	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.001	0.003	33.205	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.008	0.009	35.259	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.861	0.942	34.812	0.077	0.077	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.864	-0.914	37.430	-0.072	-0.072	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.042	-0.010	39.343	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.774	0.858	38.958	0.070	0.070	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.013	0.017	36.131	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.842	0.906	39.583	0.051	0.051	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.865	-0.932	43.035	-0.048	-0.048	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.025	0.013	37.852	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.062	0.023	38.217	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.791	0.905	42.047	0.048	0.048	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.099	-0.057	45.015	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	HIS	1	0.832	0.908	40.971	0.063	0.063	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.876	0.938	40.935	0.051	0.051	0.000	0.000	0.000	0.000
31	A	31	HIS	1	0.851	0.899	32.744	0.076	0.076	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.038	0.007	36.634	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.077	0.058	31.133	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.022	0.005	31.776	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.058	-0.037	33.674	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.763	0.881	23.653	0.147	0.147	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.085	-0.070	26.033	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.005	0.005	30.635	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.000	0.007	33.740	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.929	-0.972	36.175	-0.058	-0.058	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.102	-0.051	36.186	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	DAL	0	-0.007	-0.001	36.922	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.033	0.047	38.759	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.060	-0.041	40.537	0.000	0.000	0.000	0.000	0.000	0.000
45	A	1	ILE	0	-0.061	-0.051	43.525	0.000	0.000	0.000	0.000	0.000	0.000
46	A	2	GLY	0	0.024	0.018	39.556	0.001	0.001	0.000	0.000	0.000	0.000
47	A	3	ASP	-1	-0.861	-0.903	39.747	-0.072	-0.072	0.000	0.000	0.000	0.000
48	A	4	GLU	-1	-0.763	-0.872	35.924	-0.093	-0.093	0.000	0.000	0.000	0.000
49	A	5	PRO	0	0.005	0.011	33.008	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	6	LEU	0	0.006	0.003	28.593	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	7	GLU	-1	-0.822	-0.897	30.710	-0.080	-0.080	0.000	0.000	0.000	0.000
52	A	8	ASN	0	-0.059	-0.054	29.406	0.006	0.006	0.000	0.000	0.000	0.000
53	A	9	TYR	0	-0.044	-0.040	23.957	0.000	0.000	0.000	0.000	0.000	0.000
54	A	10	LEU	0	-0.037	-0.015	27.762	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	11	ASP	-1	-0.778	-0.860	27.820	-0.086	-0.086	0.000	0.000	0.000	0.000
56	A	12	THR	0	-0.005	0.001	21.766	0.001	0.001	0.000	0.000	0.000	0.000
57	A	13	GLU	-1	-0.734	-0.848	22.009	-0.099	-0.099	0.000	0.000	0.000	0.000
58	A	14	TYR	0	-0.020	0.014	16.605	0.001	0.001	0.000	0.000	0.000	0.000
59	A	15	PHE	0	-0.003	-0.010	18.248	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	16	GLY	0	0.054	0.033	14.952	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	17	THR	0	-0.110	-0.038	15.058	0.045	0.045	0.000	0.000	0.000	0.000
62	A	18	ILE	0	-0.002	-0.001	14.939	-0.096	-0.096	0.000	0.000	0.000	0.000
63	A	19	GLY	0	0.034	0.025	16.852	0.051	0.051	0.000	0.000	0.000	0.000
64	A	20	ILE	0	-0.009	-0.013	18.543	-0.030	-0.030	0.000	0.000	0.000	0.000
65	A	21	GLY	0	0.068	0.046	21.212	0.026	0.026	0.000	0.000	0.000	0.000
66	A	22	THR	0	-0.124	-0.033	21.496	-0.038	-0.038	0.000	0.000	0.000	0.000
67	A	23	PRO	0	-0.018	-0.041	22.679	0.025	0.025	0.000	0.000	0.000	0.000
68	A	24	ALA	0	-0.003	-0.003	19.336	0.005	0.005	0.000	0.000	0.000	0.000
69	A	25	GLN	0	0.009	0.008	21.434	0.018	0.018	0.000	0.000	0.000	0.000
70	A	26	ASP	-1	-0.933	-0.970	19.393	-0.394	-0.394	0.000	0.000	0.000	0.000
71	A	27	PHE	0	0.023	0.003	20.544	0.039	0.039	0.000	0.000	0.000	0.000
72	A	28	THR	0	-0.062	-0.025	19.693	-0.045	-0.045	0.000	0.000	0.000	0.000
73	A	29	VAL	0	0.007	-0.013	17.580	0.029	0.029	0.000	0.000	0.000	0.000
74	A	30	ILE	0	0.035	0.016	18.578	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	31	PHE	0	0.025	0.012	13.102	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	32	ASP	-1	-0.685	-0.780	16.803	-0.164	-0.164	0.000	0.000	0.000	0.000
77	A	33	THR	0	-0.015	-0.002	16.390	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	34	GLY	0	0.005	0.001	18.951	0.018	0.018	0.000	0.000	0.000	0.000
79	A	35	SER	0	-0.056	-0.065	21.643	0.011	0.011	0.000	0.000	0.000	0.000
80	A	36	SER	0	0.062	0.002	21.220	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	37	ASN	0	-0.014	0.012	21.920	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	38	LEU	0	0.049	0.033	19.410	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	39	TRP	0	-0.023	-0.022	22.368	0.017	0.017	0.000	0.000	0.000	0.000
84	A	40	VAL	0	0.010	0.012	23.286	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	41	PRO	0	0.014	0.012	26.036	0.013	0.013	0.000	0.000	0.000	0.000
86	A	42	SER	0	-0.006	-0.007	29.163	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	43	VAL	0	0.004	-0.001	31.635	0.005	0.005	0.000	0.000	0.000	0.000
88	A	44	TYR	0	-0.084	-0.035	33.723	0.012	0.012	0.000	0.000	0.000	0.000
89	A	45	CYS	0	-0.115	-0.045	33.097	0.001	0.001	0.000	0.000	0.000	0.000
90	A	46	SER	0	0.003	-0.007	35.937	0.001	0.001	0.000	0.000	0.000	0.000
91	A	47	SER	0	-0.058	-0.050	37.071	0.003	0.003	0.000	0.000	0.000	0.000
92	A	48	LEU	0	0.001	-0.023	37.842	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	49	ALA	0	0.015	0.013	35.135	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	51	SER	0	-0.032	-0.023	33.174	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	52	ASP	-1	-0.949	-0.946	32.756	-0.110	-0.110	0.000	0.000	0.000	0.000
96	A	53	HIS	1	0.796	0.893	27.458	0.153	0.153	0.000	0.000	0.000	0.000
97	A	54	ASN	0	-0.060	-0.031	24.904	0.014	0.014	0.000	0.000	0.000	0.000
98	A	55	GLN	0	-0.038	-0.036	27.864	0.004	0.004	0.000	0.000	0.000	0.000
99	A	56	PHE	0	-0.008	-0.007	25.172	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	57	ASN	0	-0.013	-0.029	28.442	0.018	0.018	0.000	0.000	0.000	0.000
101	A	58	PRO	0	0.025	0.001	29.644	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	59	ASP	-1	-0.941	-0.968	30.714	-0.126	-0.126	0.000	0.000	0.000	0.000
103	A	60	ASP	-1	-0.949	-0.959	29.424	-0.149	-0.149	0.000	0.000	0.000	0.000
104	A	61	SER	0	-0.098	-0.057	25.773	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	62	SER	0	-0.066	-0.050	26.755	0.008	0.008	0.000	0.000	0.000	0.000
106	A	63	THR	0	-0.102	-0.074	23.208	0.006	0.006	0.000	0.000	0.000	0.000
107	A	64	PHE	0	-0.001	0.022	26.145	0.000	0.000	0.000	0.000	0.000	0.000
108	A	65	GLU	-1	-0.960	-0.972	27.852	-0.131	-0.131	0.000	0.000	0.000	0.000
109	A	66	ALA	0	-0.025	-0.013	29.678	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	67	THR	0	-0.028	-0.031	30.631	0.007	0.007	0.000	0.000	0.000	0.000
111	A	68	SER	0	-0.022	-0.024	33.539	0.000	0.000	0.000	0.000	0.000	0.000
112	A	69	GLN	0	-0.036	-0.015	31.867	0.003	0.003	0.000	0.000	0.000	0.000
113	A	70	GLU	-1	-0.908	-0.952	34.048	-0.098	-0.098	0.000	0.000	0.000	0.000
114	A	71	LEU	0	-0.031	0.003	28.997	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	72	SER	0	-0.022	-0.019	32.807	0.005	0.005	0.000	0.000	0.000	0.000
116	A	73	ILE	0	0.033	0.005	28.197	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	74	THR	0	-0.047	-0.042	31.366	0.006	0.006	0.000	0.000	0.000	0.000
118	A	75	TYR	0	0.070	0.042	25.132	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	76	GLY	0	0.061	0.033	30.832	0.003	0.003	0.000	0.000	0.000	0.000
120	A	77	THR	0	-0.014	-0.023	34.197	0.005	0.005	0.000	0.000	0.000	0.000
121	A	78	GLY	0	0.037	0.027	35.985	0.002	0.002	0.000	0.000	0.000	0.000
122	A	79	SER	0	-0.066	-0.038	34.925	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	80	MET	0	-0.010	0.015	29.546	0.003	0.003	0.000	0.000	0.000	0.000
124	A	81	THR	0	0.014	-0.007	34.245	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	82	GLY	0	0.042	0.017	32.982	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	83	ILE	0	-0.011	0.018	32.368	0.007	0.007	0.000	0.000	0.000	0.000
127	A	84	LEU	0	0.013	0.010	28.144	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	85	GLY	0	0.012	0.022	28.202	0.012	0.012	0.000	0.000	0.000	0.000
129	A	86	TYR	0	0.006	0.000	24.410	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	87	ASP	-1	-0.658	-0.803	23.304	-0.240	-0.240	0.000	0.000	0.000	0.000
131	A	88	THR	0	-0.044	-0.019	17.884	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	89	VAL	0	0.001	0.006	16.423	0.008	0.008	0.000	0.000	0.000	0.000
133	A	90	GLN	0	-0.005	0.024	12.605	0.013	0.013	0.000	0.000	0.000	0.000
134	A	91	VAL	0	0.048	0.011	11.351	0.037	0.037	0.000	0.000	0.000	0.000
135	A	92	GLY	0	0.048	0.033	8.597	-0.142	-0.142	0.000	0.000	0.000	0.000
136	A	93	GLY	0	-0.061	-0.038	7.883	-0.492	-0.492	0.000	0.000	0.000	0.000
137	A	94	ILE	0	-0.014	-0.001	7.516	0.069	0.069	0.000	0.000	0.000	0.000
138	A	95	SER	0	-0.032	-0.046	10.517	0.092	0.092	0.000	0.000	0.000	0.000
139	A	96	ASP	-1	-0.852	-0.935	14.184	-0.432	-0.432	0.000	0.000	0.000	0.000
140	A	97	THR	0	-0.021	-0.019	15.555	0.041	0.041	0.000	0.000	0.000	0.000
141	A	98	ASN	0	-0.067	-0.040	18.953	0.016	0.016	0.000	0.000	0.000	0.000
142	A	99	GLN	0	0.046	0.036	19.007	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	100	ILE	0	-0.002	0.002	21.134	0.013	0.013	0.000	0.000	0.000	0.000
144	A	101	PHE	0	-0.031	-0.019	22.960	-0.019	-0.019	0.000	0.000	0.000	0.000
145	A	102	GLY	0	0.009	-0.011	24.853	0.018	0.018	0.000	0.000	0.000	0.000
146	A	103	LEU	0	0.004	0.010	27.104	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	104	SER	0	-0.006	-0.014	29.734	0.011	0.011	0.000	0.000	0.000	0.000
148	A	105	GLU	-1	-0.847	-0.944	31.746	-0.124	-0.124	0.000	0.000	0.000	0.000
149	A	106	THR	0	-0.027	-0.007	35.239	0.005	0.005	0.000	0.000	0.000	0.000
150	A	107	GLU	-1	-0.880	-0.932	35.965	-0.094	-0.094	0.000	0.000	0.000	0.000
151	A	108	PRO	0	-0.010	0.010	32.852	0.001	0.001	0.000	0.000	0.000	0.000
152	A	109	GLY	0	0.048	0.033	34.333	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	110	SER	0	-0.067	-0.069	35.913	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	111	PHE	0	-0.013	-0.027	32.849	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	112	LEU	0	0.050	0.029	28.978	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	113	TYR	0	-0.060	-0.011	31.402	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	114	TYR	0	-0.025	-0.011	32.688	0.003	0.003	0.000	0.000	0.000	0.000
158	A	115	ALA	0	0.003	0.025	27.914	0.000	0.000	0.000	0.000	0.000	0.000
159	A	116	PRO	0	-0.010	0.003	24.790	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	117	PHE	0	-0.008	-0.017	23.130	-0.018	-0.018	0.000	0.000	0.000	0.000
161	A	118	ASP	-1	-0.738	-0.853	23.747	-0.204	-0.204	0.000	0.000	0.000	0.000
162	A	119	GLY	0	0.034	0.011	23.598	0.015	0.015	0.000	0.000	0.000	0.000
163	A	120	ILE	0	-0.086	-0.030	21.569	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	121	LEU	0	0.003	0.005	15.699	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	122	GLY	0	-0.020	-0.008	18.246	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	123	LEU	0	-0.020	-0.018	14.011	-0.033	-0.033	0.000	0.000	0.000	0.000
167	A	124	ALA	0	-0.051	-0.023	17.543	0.008	0.008	0.000	0.000	0.000	0.000
168	A	125	TYR	0	-0.040	-0.033	19.880	-0.016	-0.016	0.000	0.000	0.000	0.000
169	A	126	PRO	0	0.053	0.037	21.130	0.004	0.004	0.000	0.000	0.000	0.000
170	A	127	SER	0	-0.079	-0.033	23.780	0.002	0.002	0.000	0.000	0.000	0.000
171	A	128	ILE	0	-0.028	-0.014	24.560	0.009	0.009	0.000	0.000	0.000	0.000
172	A	129	SER	0	-0.036	-0.017	24.901	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	130	ALA	0	0.019	0.005	26.690	0.012	0.012	0.000	0.000	0.000	0.000
174	A	131	SER	0	-0.056	-0.048	28.846	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	132	GLY	0	-0.010	0.010	28.463	0.001	0.001	0.000	0.000	0.000	0.000
176	A	133	ALA	0	-0.026	0.001	26.118	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	134	THR	0	0.028	0.013	20.982	0.007	0.007	0.000	0.000	0.000	0.000
178	A	135	PRO	0	0.027	0.022	19.375	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	136	VAL	0	0.042	0.014	14.907	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	137	PHE	0	-0.027	-0.019	10.331	-0.048	-0.048	0.000	0.000	0.000	0.000
181	A	138	ASP	-1	-0.744	-0.847	15.042	-0.231	-0.231	0.000	0.000	0.000	0.000
182	A	139	ASN	0	0.035	0.024	17.509	0.049	0.049	0.000	0.000	0.000	0.000
183	A	140	LEU	0	-0.029	-0.012	11.226	-0.027	-0.027	0.000	0.000	0.000	0.000
184	A	141	TRP	0	-0.034	-0.013	11.852	0.010	0.010	0.000	0.000	0.000	0.000
185	A	142	ASP	-1	-0.938	-0.965	14.540	-0.165	-0.165	0.000	0.000	0.000	0.000
186	A	143	GLN	0	-0.096	-0.040	15.802	0.056	0.056	0.000	0.000	0.000	0.000
187	A	144	GLY	0	-0.050	-0.018	13.662	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	145	LEU	0	-0.058	-0.031	11.191	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	146	VAL	0	0.011	0.004	7.831	-0.251	-0.251	0.000	0.000	0.000	0.000
190	A	147	SER	0	-0.075	-0.040	4.694	-0.037	0.020	-0.001	-0.001	-0.054	0.000
191	A	148	GLN	0	-0.055	-0.032	7.716	0.150	0.150	0.000	0.000	0.000	0.000
192	A	149	ASP	-1	-0.811	-0.902	9.505	-0.313	-0.313	0.000	0.000	0.000	0.000
193	A	150	LEU	0	-0.017	-0.011	7.435	0.040	0.040	0.000	0.000	0.000	0.000
194	A	151	PHE	0	0.014	0.006	8.236	-0.130	-0.130	0.000	0.000	0.000	0.000
195	A	152	SER	0	0.022	0.026	6.824	0.129	0.129	0.000	0.000	0.000	0.000
196	A	153	VAL	0	-0.012	0.008	8.990	-0.119	-0.119	0.000	0.000	0.000	0.000
197	A	154	TYR	0	-0.017	-0.013	8.967	0.083	0.083	0.000	0.000	0.000	0.000
198	A	155	LEU	0	0.086	0.036	10.790	-0.040	-0.040	0.000	0.000	0.000	0.000
199	A	156	SER	0	-0.013	-0.020	13.535	0.027	0.027	0.000	0.000	0.000	0.000
200	A	157	SER	0	0.002	-0.025	15.333	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	158	ASN	0	-0.066	-0.025	18.841	0.010	0.010	0.000	0.000	0.000	0.000
202	A	159	ASP	-1	-0.798	-0.900	21.140	-0.047	-0.047	0.000	0.000	0.000	0.000
203	A	160	ASP	-1	-0.854	-0.910	22.201	-0.099	-0.099	0.000	0.000	0.000	0.000
204	A	161	SER	0	-0.075	-0.037	17.751	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	162	GLY	0	0.026	0.006	15.717	0.002	0.002	0.000	0.000	0.000	0.000
206	A	163	SER	0	-0.111	-0.028	11.164	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	164	VAL	0	0.001	-0.013	6.617	-0.052	-0.052	0.000	0.000	0.000	0.000
208	A	165	VAL	0	0.052	0.050	9.072	0.099	0.099	0.000	0.000	0.000	0.000
209	A	166	LEU	0	-0.091	-0.052	3.084	-1.001	-0.198	0.074	-0.196	-0.680	-0.001
210	A	167	LEU	0	0.044	0.006	5.589	0.307	0.307	0.000	0.000	0.000	0.000
211	A	168	GLY	0	0.030	0.018	5.584	-0.408	-0.408	0.000	0.000	0.000	0.000
212	A	169	GLY	0	-0.048	-0.028	3.034	-0.047	0.309	0.056	-0.095	-0.317	0.000
213	A	170	ILE	0	0.004	0.005	4.117	-0.196	-0.103	-0.001	-0.001	-0.091	0.000
214	A	171	ASP	-1	-0.801	-0.880	2.817	0.208	1.923	0.342	-0.811	-1.246	-0.006
215	A	172	SER	0	0.017	-0.001	4.728	-0.032	-0.002	-0.001	-0.006	-0.022	0.000
216	A	173	SER	0	-0.106	-0.070	5.625	-0.049	-0.049	0.000	0.000	0.000	0.000
217	A	174	TYR	0	-0.014	-0.017	5.392	0.055	0.055	0.000	0.000	0.000	0.000
218	A	175	TYR	0	-0.002	0.013	8.992	-0.050	-0.050	0.000	0.000	0.000	0.000
219	A	176	THR	0	-0.030	0.000	12.164	0.037	0.037	0.000	0.000	0.000	0.000
220	A	177	GLY	0	0.002	-0.003	15.119	-0.021	-0.021	0.000	0.000	0.000	0.000
221	A	178	SER	0	-0.059	-0.041	15.062	0.021	0.021	0.000	0.000	0.000	0.000
222	A	179	LEU	0	-0.002	0.008	11.019	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	180	ASN	0	-0.021	-0.016	15.587	0.009	0.009	0.000	0.000	0.000	0.000
224	A	181	TRP	0	-0.026	-0.017	12.134	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	182	VAL	0	0.055	0.032	18.815	0.004	0.004	0.000	0.000	0.000	0.000
226	A	183	PRO	0	-0.058	-0.031	20.276	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	184	VAL	0	0.009	0.014	20.108	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	185	SER	0	-0.077	-0.063	22.806	0.003	0.003	0.000	0.000	0.000	0.000
229	A	186	VAL	0	-0.028	-0.025	26.028	0.005	0.005	0.000	0.000	0.000	0.000
230	A	187	GLU	-1	-0.906	-0.948	23.284	-0.086	-0.086	0.000	0.000	0.000	0.000
231	A	188	GLY	0	0.008	-0.004	23.930	0.004	0.004	0.000	0.000	0.000	0.000
232	A	189	TYR	0	0.042	0.022	23.457	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	190	TRP	0	0.002	-0.008	16.054	0.014	0.014	0.000	0.000	0.000	0.000
234	A	191	GLN	0	-0.051	-0.031	21.356	0.000	0.000	0.000	0.000	0.000	0.000
235	A	192	ILE	0	0.050	0.032	21.671	0.004	0.004	0.000	0.000	0.000	0.000
236	A	193	THR	0	-0.026	-0.022	24.860	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	194	LEU	0	0.014	0.013	26.919	0.003	0.003	0.000	0.000	0.000	0.000
238	A	195	ASP	-1	-0.845	-0.950	28.698	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	196	SER	0	-0.059	-0.045	30.681	0.002	0.002	0.000	0.000	0.000	0.000
240	A	197	ILE	0	0.044	0.032	30.346	0.000	0.000	0.000	0.000	0.000	0.000
241	A	198	THR	0	-0.079	-0.045	32.182	0.002	0.002	0.000	0.000	0.000	0.000
242	A	199	MET	0	0.047	0.030	32.962	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	200	ASP	-1	-0.801	-0.901	35.167	0.000	0.000	0.000	0.000	0.000	0.000
244	A	201	GLY	0	-0.114	-0.045	36.109	0.002	0.002	0.000	0.000	0.000	0.000
245	A	202	GLU	-1	-0.974	-0.995	37.514	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	203	THR	0	-0.034	-0.030	36.715	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	204	ILE	0	0.030	0.013	34.157	0.000	0.000	0.000	0.000	0.000	0.000
248	A	205	ALA	0	-0.029	-0.010	34.762	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	206	CYS	0	-0.138	-0.045	32.046	0.001	0.001	0.000	0.000	0.000	0.000
250	A	207	SER	0	0.018	0.001	35.077	0.003	0.003	0.000	0.000	0.000	0.000
251	A	208	GLY	0	-0.058	-0.031	37.286	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	209	GLY	0	0.017	0.025	33.312	0.000	0.000	0.000	0.000	0.000	0.000
253	A	211	GLN	0	0.020	0.041	29.370	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	212	ALA	0	0.047	0.019	25.870	0.001	0.001	0.000	0.000	0.000	0.000
255	A	213	ILE	0	0.001	-0.004	24.041	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	214	VAL	0	-0.027	-0.004	18.167	0.001	0.001	0.000	0.000	0.000	0.000
257	A	215	ASP	-1	-0.756	-0.858	21.031	-0.161	-0.161	0.000	0.000	0.000	0.000
258	A	216	THR	0	0.036	-0.002	15.815	0.011	0.011	0.000	0.000	0.000	0.000
259	A	217	GLY	0	-0.005	0.012	19.228	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	218	THR	0	-0.036	-0.020	21.946	0.011	0.011	0.000	0.000	0.000	0.000
261	A	219	SER	0	0.067	0.022	22.971	0.003	0.003	0.000	0.000	0.000	0.000
262	A	220	LEU	0	-0.039	-0.011	24.212	0.010	0.010	0.000	0.000	0.000	0.000
263	A	221	LEU	0	-0.023	0.003	25.026	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	222	THR	0	-0.001	-0.010	27.765	0.001	0.001	0.000	0.000	0.000	0.000
265	A	223	GLY	0	0.051	0.016	30.282	0.000	0.000	0.000	0.000	0.000	0.000
266	A	224	PRO	0	-0.007	-0.004	33.019	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	225	THR	0	0.013	-0.020	36.670	0.002	0.002	0.000	0.000	0.000	0.000
268	A	226	SER	0	-0.028	-0.018	39.016	0.000	0.000	0.000	0.000	0.000	0.000
269	A	227	ALA	0	0.037	0.038	36.621	0.002	0.002	0.000	0.000	0.000	0.000
270	A	228	ILE	0	0.025	0.021	32.735	0.002	0.002	0.000	0.000	0.000	0.000
271	A	229	ALA	0	-0.037	-0.015	36.977	0.001	0.001	0.000	0.000	0.000	0.000
272	A	230	ASN	0	-0.077	-0.050	40.136	0.001	0.001	0.000	0.000	0.000	0.000
273	A	231	ILE	0	0.067	0.044	33.784	0.002	0.002	0.000	0.000	0.000	0.000
274	A	232	GLN	0	0.051	0.035	34.909	0.003	0.003	0.000	0.000	0.000	0.000
275	A	233	SER	0	-0.065	-0.023	38.347	0.001	0.001	0.000	0.000	0.000	0.000
276	A	234	ASP	-1	-0.938	-0.980	39.241	-0.014	-0.014	0.000	0.000	0.000	0.000
277	A	235	ILE	0	-0.062	-0.011	34.506	0.002	0.002	0.000	0.000	0.000	0.000
278	A	236	GLY	0	-0.046	-0.010	38.152	0.000	0.000	0.000	0.000	0.000	0.000
279	A	237	ALA	0	-0.022	-0.011	37.518	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	238	SER	0	-0.076	-0.049	39.551	0.001	0.001	0.000	0.000	0.000	0.000
281	A	239	GLU	-1	-0.916	-0.979	40.204	-0.044	-0.044	0.000	0.000	0.000	0.000
282	A	240	ASN	0	-0.086	-0.037	39.014	0.001	0.001	0.000	0.000	0.000	0.000
283	A	241	SER	0	-0.013	-0.034	42.637	0.000	0.000	0.000	0.000	0.000	0.000
284	A	242	ASP	-1	-0.898	-0.936	39.204	-0.052	-0.052	0.000	0.000	0.000	0.000
285	A	243	GLY	0	0.071	0.040	39.036	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	244	GLU	-1	-0.882	-0.939	35.107	-0.059	-0.059	0.000	0.000	0.000	0.000
287	A	245	MET	0	-0.010	0.018	35.881	0.003	0.003	0.000	0.000	0.000	0.000
288	A	246	VAL	0	0.025	0.015	35.977	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	247	ILE	0	0.060	0.031	34.137	0.002	0.002	0.000	0.000	0.000	0.000
290	A	248	SER	0	-0.016	-0.010	37.213	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	249	CYS	0	0.043	0.037	32.681	0.001	0.001	0.000	0.000	0.000	0.000
292	A	250	SER	0	-0.058	-0.048	35.563	0.002	0.002	0.000	0.000	0.000	0.000
293	A	251	SER	0	-0.048	-0.024	37.872	0.002	0.002	0.000	0.000	0.000	0.000
294	A	252	ILE	0	0.060	0.033	31.405	0.001	0.001	0.000	0.000	0.000	0.000
295	A	253	ASP	-1	-0.989	-0.987	34.288	0.002	0.002	0.000	0.000	0.000	0.000
296	A	254	SER	0	-0.105	-0.059	35.299	0.002	0.002	0.000	0.000	0.000	0.000
297	A	255	LEU	0	-0.029	0.004	34.331	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	256	PRO	0	0.036	0.044	34.622	0.003	0.003	0.000	0.000	0.000	0.000
299	A	257	ASP	-1	-0.851	-0.951	28.783	0.005	0.005	0.000	0.000	0.000	0.000
300	A	258	ILE	0	-0.011	0.009	28.845	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	259	VAL	0	-0.064	-0.042	27.962	0.001	0.001	0.000	0.000	0.000	0.000
302	A	260	PHE	0	0.035	0.027	25.859	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	261	THR	0	-0.026	-0.014	26.707	0.007	0.007	0.000	0.000	0.000	0.000
304	A	262	ILE	0	0.009	-0.005	22.545	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	263	ASP	-1	-0.880	-0.936	24.565	0.009	0.009	0.000	0.000	0.000	0.000
306	A	264	GLY	0	-0.056	-0.026	26.377	0.006	0.006	0.000	0.000	0.000	0.000
307	A	265	VAL	0	-0.071	-0.032	22.493	0.007	0.007	0.000	0.000	0.000	0.000
308	A	266	GLN	0	-0.048	-0.030	25.790	-0.006	-0.006	0.000	0.000	0.000	0.000
309	A	267	TYR	0	0.002	0.000	19.617	0.007	0.007	0.000	0.000	0.000	0.000
310	A	268	PRO	0	-0.019	0.005	24.259	-0.007	-0.007	0.000	0.000	0.000	0.000
311	A	269	LEU	0	-0.004	0.014	22.797	0.000	0.000	0.000	0.000	0.000	0.000
312	A	270	SER	0	0.073	0.035	25.915	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	271	PRO	0	0.061	0.020	27.645	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	272	SER	0	-0.075	-0.044	26.666	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	273	ALA	0	-0.034	-0.007	23.812	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	274	TYR	0	-0.046	-0.038	25.339	-0.010	-0.010	0.000	0.000	0.000	0.000
317	A	275	ILE	0	-0.003	0.009	27.866	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	276	LEU	0	0.015	0.017	26.315	0.002	0.002	0.000	0.000	0.000	0.000
319	A	277	GLN	0	-0.068	-0.048	27.657	0.007	0.007	0.000	0.000	0.000	0.000
320	A	278	ASP	-1	-0.791	-0.874	28.152	-0.076	-0.076	0.000	0.000	0.000	0.000
321	A	279	ASP	-1	-0.983	-0.989	30.351	-0.059	-0.059	0.000	0.000	0.000	0.000
322	A	280	ASP	-1	-0.978	-0.988	33.181	-0.038	-0.038	0.000	0.000	0.000	0.000
323	A	281	DSN	0	-0.050	-0.046	34.487	0.002	0.002	0.000	0.000	0.000	0.000
324	A	283	THR	0	0.039	0.012	31.764	0.001	0.001	0.000	0.000	0.000	0.000
325	A	284	SER	0	-0.017	-0.033	31.453	0.000	0.000	0.000	0.000	0.000	0.000
326	A	285	GLY	0	0.038	0.022	28.664	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	286	PHE	0	-0.043	-0.018	28.984	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	287	GLU	-1	-0.774	-0.877	31.607	-0.070	-0.070	0.000	0.000	0.000	0.000
329	A	288	GLY	0	-0.005	-0.009	33.206	0.001	0.001	0.000	0.000	0.000	0.000
330	A	289	MET	0	-0.054	-0.015	31.424	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	290	ASP	-1	-0.868	-0.919	36.089	-0.042	-0.042	0.000	0.000	0.000	0.000
332	A	291	VAL	0	0.004	0.006	34.757	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	292	PRO	0	0.045	0.022	36.836	0.004	0.004	0.000	0.000	0.000	0.000
334	A	293	THR	0	0.047	0.016	39.618	0.001	0.001	0.000	0.000	0.000	0.000
335	A	294	SER	0	-0.040	-0.002	40.297	0.002	0.002	0.000	0.000	0.000	0.000
336	A	295	SER	0	-0.072	-0.026	35.736	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	296	GLY	0	-0.021	-0.017	36.405	0.003	0.003	0.000	0.000	0.000	0.000
338	A	297	GLU	-1	-0.808	-0.909	34.278	-0.032	-0.032	0.000	0.000	0.000	0.000
339	A	298	LEU	0	-0.022	-0.019	28.997	0.001	0.001	0.000	0.000	0.000	0.000
340	A	299	TRP	0	-0.012	-0.033	28.979	0.000	0.000	0.000	0.000	0.000	0.000
341	A	300	ILE	0	-0.024	-0.015	25.091	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	301	LEU	0	-0.011	-0.001	22.490	0.004	0.004	0.000	0.000	0.000	0.000
343	A	302	GLY	0	0.087	0.048	22.107	-0.012	-0.012	0.000	0.000	0.000	0.000
344	A	303	ASP	-1	-0.842	-0.954	19.483	-0.142	-0.142	0.000	0.000	0.000	0.000
345	A	304	VAL	0	-0.062	-0.009	20.176	0.009	0.009	0.000	0.000	0.000	0.000
346	A	305	PHE	0	0.014	-0.002	19.485	0.012	0.012	0.000	0.000	0.000	0.000
347	A	306	ILE	0	0.008	-0.005	15.312	0.010	0.010	0.000	0.000	0.000	0.000
348	A	307	ARG	1	0.820	0.917	16.188	0.089	0.089	0.000	0.000	0.000	0.000
349	A	308	GLN	0	-0.026	-0.011	17.308	0.011	0.011	0.000	0.000	0.000	0.000
350	A	309	TYR	0	-0.049	-0.040	16.610	0.028	0.028	0.000	0.000	0.000	0.000
351	A	310	TYR	0	0.023	0.007	6.930	0.028	0.028	0.000	0.000	0.000	0.000
352	A	311	THR	0	-0.004	-0.006	12.594	0.016	0.016	0.000	0.000	0.000	0.000
353	A	312	VAL	0	-0.064	-0.039	9.959	-0.048	-0.048	0.000	0.000	0.000	0.000
354	A	313	PHE	0	0.013	-0.006	11.871	0.039	0.039	0.000	0.000	0.000	0.000
355	A	314	ASP	-1	-0.805	-0.903	12.543	-0.094	-0.094	0.000	0.000	0.000	0.000
356	A	315	ARG	1	0.846	0.888	13.954	0.217	0.217	0.000	0.000	0.000	0.000
357	A	316	ALA	0	-0.008	0.025	14.745	0.015	0.015	0.000	0.000	0.000	0.000
358	A	317	ASN	0	-0.155	-0.106	15.392	0.023	0.023	0.000	0.000	0.000	0.000
359	A	318	ASN	0	0.014	0.033	17.919	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	319	LYS	1	0.860	0.942	17.104	0.032	0.032	0.000	0.000	0.000	0.000
361	A	320	VAL	0	0.056	0.022	16.275	-0.020	-0.020	0.000	0.000	0.000	0.000
362	A	321	GLY	0	-0.025	0.003	14.881	0.023	0.023	0.000	0.000	0.000	0.000
363	A	322	LEU	0	0.005	-0.004	15.104	-0.019	-0.019	0.000	0.000	0.000	0.000
364	A	323	ALA	0	-0.001	-0.012	13.757	0.020	0.020	0.000	0.000	0.000	0.000
365	A	324	PRO	0	0.049	0.030	15.108	-0.012	-0.012	0.000	0.000	0.000	0.000
366	A	325	VAL	0	0.000	0.008	13.585	0.028	0.028	0.000	0.000	0.000	0.000
367	A	326	ALA	0	-0.049	-0.014	12.317	0.002	0.002	0.000	0.000	0.000	0.000

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