FMO DATABASE

FMODB ID: LJ3Z9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5829434.138789
FMO2-HF: Nuclear repulsion	5690193.821825
FMO2-HF: Total energy	-139240.316964
FMO2-MP2: Total energy	-139646.686746

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.
-6.773	-1.212	3.22	-2.531	-6.249	-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 : -0.028 / q_NPA : -0.034

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	0.883	0.946	2.224	-1.538	0.491	2.180	-1.179	-3.031	0.007
4	A	4	VAL	0	0.022	0.015	5.287	0.134	0.203	-0.001	-0.006	-0.062	0.000
5	A	5	PRO	0	-0.025	-0.020	9.031	0.072	0.072	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.012	0.008	10.867	0.045	0.045	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.036	-0.033	14.076	0.016	0.016	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.837	0.935	17.315	0.185	0.185	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.823	0.920	20.203	0.202	0.202	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.904	0.960	23.544	0.136	0.136	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.063	0.037	26.701	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.013	0.005	27.624	0.008	0.008	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.874	0.892	29.909	0.109	0.109	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.004	-0.007	28.573	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.027	-0.021	29.250	0.008	0.008	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.001	0.009	33.231	0.007	0.007	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.006	0.002	35.186	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.935	0.986	34.790	0.089	0.089	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.914	-0.945	37.001	-0.073	-0.073	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.066	-0.042	39.371	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.805	0.891	38.883	0.070	0.070	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.002	0.010	36.295	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.846	0.906	39.589	0.064	0.064	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.854	-0.930	43.040	-0.051	-0.051	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.017	0.012	37.768	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.071	0.025	38.388	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.771	0.901	42.037	0.052	0.052	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.097	-0.055	45.055	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	HIS	1	0.858	0.933	40.895	0.063	0.063	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.884	0.949	41.014	0.061	0.061	0.000	0.000	0.000	0.000
31	A	31	HIS	1	0.901	0.937	32.984	0.092	0.092	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.070	0.024	36.596	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.078	0.052	31.199	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.030	0.012	31.728	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.069	-0.038	33.614	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.789	0.908	23.826	0.161	0.161	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.071	-0.065	25.861	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.009	0.008	30.567	0.004	0.004	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.003	0.007	33.737	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.930	-0.976	36.099	-0.052	-0.052	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.107	-0.046	36.155	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	DAL	0	-0.009	-0.004	36.865	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.033	0.041	38.745	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.060	-0.041	40.488	0.001	0.001	0.000	0.000	0.000	0.000
45	A	1	ILE	0	-0.063	-0.051	43.473	0.002	0.002	0.000	0.000	0.000	0.000
46	A	2	GLY	0	0.022	0.017	39.511	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	3	ASP	-1	-0.877	-0.926	39.705	-0.062	-0.062	0.000	0.000	0.000	0.000
48	A	4	GLU	-1	-0.777	-0.897	35.752	-0.078	-0.078	0.000	0.000	0.000	0.000
49	A	5	PRO	0	0.006	0.009	32.965	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	6	LEU	0	-0.005	0.002	28.603	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	7	GLU	-1	-0.825	-0.904	30.687	-0.085	-0.085	0.000	0.000	0.000	0.000
52	A	8	ASN	0	-0.049	-0.055	29.358	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	9	TYR	0	-0.040	-0.032	23.764	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	10	LEU	0	-0.061	-0.031	27.753	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	11	ASP	-1	-0.764	-0.860	27.817	-0.115	-0.115	0.000	0.000	0.000	0.000
56	A	12	THR	0	-0.005	-0.008	21.885	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	13	GLU	-1	-0.769	-0.903	22.357	-0.163	-0.163	0.000	0.000	0.000	0.000
58	A	14	TYR	0	-0.067	-0.004	16.893	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	15	PHE	0	0.005	-0.008	18.290	0.005	0.005	0.000	0.000	0.000	0.000
60	A	16	GLY	0	0.046	0.022	14.957	-0.035	-0.035	0.000	0.000	0.000	0.000
61	A	17	THR	0	-0.076	-0.019	14.835	0.055	0.055	0.000	0.000	0.000	0.000
62	A	18	ILE	0	0.008	0.002	14.926	-0.071	-0.071	0.000	0.000	0.000	0.000
63	A	19	GLY	0	0.016	0.015	16.815	0.028	0.028	0.000	0.000	0.000	0.000
64	A	20	ILE	0	-0.001	-0.008	18.519	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	21	GLY	0	0.055	0.040	21.177	0.007	0.007	0.000	0.000	0.000	0.000
66	A	22	THR	0	-0.111	-0.034	21.495	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	23	PRO	0	-0.025	-0.048	22.635	0.009	0.009	0.000	0.000	0.000	0.000
68	A	24	ALA	0	-0.003	0.002	19.126	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	25	GLN	0	0.014	0.011	21.223	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	26	ASP	-1	-0.933	-0.969	19.457	-0.193	-0.193	0.000	0.000	0.000	0.000
71	A	27	PHE	0	0.001	-0.009	20.459	0.020	0.020	0.000	0.000	0.000	0.000
72	A	28	THR	0	-0.053	-0.015	19.699	-0.037	-0.037	0.000	0.000	0.000	0.000
73	A	29	VAL	0	0.002	-0.018	17.598	0.025	0.025	0.000	0.000	0.000	0.000
74	A	30	ILE	0	0.016	0.009	18.573	-0.031	-0.031	0.000	0.000	0.000	0.000
75	A	31	PHE	0	0.024	0.010	12.893	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	32	ASP	-1	-0.699	-0.792	16.770	-0.193	-0.193	0.000	0.000	0.000	0.000
77	A	33	THR	0	-0.011	0.000	16.457	0.004	0.004	0.000	0.000	0.000	0.000
78	A	34	GLY	0	-0.005	-0.003	18.886	0.017	0.017	0.000	0.000	0.000	0.000
79	A	35	SER	0	-0.054	-0.072	21.575	0.019	0.019	0.000	0.000	0.000	0.000
80	A	36	SER	0	0.060	0.000	21.145	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	37	ASN	0	-0.013	0.018	21.838	0.002	0.002	0.000	0.000	0.000	0.000
82	A	38	LEU	0	0.051	0.039	19.249	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	39	TRP	0	-0.033	-0.025	22.309	0.018	0.018	0.000	0.000	0.000	0.000
84	A	40	VAL	0	0.016	0.008	23.239	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	41	PRO	0	0.021	0.017	26.006	0.012	0.012	0.000	0.000	0.000	0.000
86	A	42	SER	0	0.053	0.032	29.144	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	43	VAL	0	0.018	0.013	31.610	0.000	0.000	0.000	0.000	0.000	0.000
88	A	44	TYR	0	-0.064	-0.038	33.723	0.004	0.004	0.000	0.000	0.000	0.000
89	A	45	CYS	0	-0.085	-0.019	33.094	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	46	SER	0	-0.008	-0.012	35.917	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	47	SER	0	-0.017	0.005	37.222	0.000	0.000	0.000	0.000	0.000	0.000
92	A	48	LEU	0	0.026	-0.008	37.836	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	49	ALA	0	-0.015	-0.007	35.058	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	51	SER	0	-0.030	-0.013	33.176	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	52	ASP	-1	-0.909	-0.947	32.618	-0.080	-0.080	0.000	0.000	0.000	0.000
96	A	53	HIS	1	0.709	0.860	27.628	0.112	0.112	0.000	0.000	0.000	0.000
97	A	54	ASN	0	-0.072	-0.045	24.794	0.017	0.017	0.000	0.000	0.000	0.000
98	A	55	GLN	0	-0.015	-0.031	27.873	0.000	0.000	0.000	0.000	0.000	0.000
99	A	56	PHE	0	-0.005	-0.006	25.178	0.002	0.002	0.000	0.000	0.000	0.000
100	A	57	ASN	0	0.025	-0.003	28.433	0.008	0.008	0.000	0.000	0.000	0.000
101	A	58	PRO	0	0.022	-0.005	29.607	0.000	0.000	0.000	0.000	0.000	0.000
102	A	59	ASP	-1	-0.937	-0.956	30.668	-0.030	-0.030	0.000	0.000	0.000	0.000
103	A	60	ASP	-1	-1.010	-0.997	29.120	-0.044	-0.044	0.000	0.000	0.000	0.000
104	A	61	SER	0	-0.104	-0.062	25.815	0.001	0.001	0.000	0.000	0.000	0.000
105	A	62	SER	0	-0.078	-0.058	26.908	0.007	0.007	0.000	0.000	0.000	0.000
106	A	63	THR	0	-0.095	-0.066	23.518	0.009	0.009	0.000	0.000	0.000	0.000
107	A	64	PHE	0	0.007	0.024	26.432	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	65	GLU	-1	-0.959	-0.971	27.906	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	66	ALA	0	-0.026	-0.013	29.662	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	67	THR	0	-0.005	-0.003	30.669	0.005	0.005	0.000	0.000	0.000	0.000
111	A	68	SER	0	-0.035	-0.030	33.523	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	69	GLN	0	-0.035	-0.020	31.501	0.002	0.002	0.000	0.000	0.000	0.000
113	A	70	GLU	-1	-0.913	-0.952	34.031	-0.047	-0.047	0.000	0.000	0.000	0.000
114	A	71	LEU	0	-0.027	-0.007	28.829	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	72	SER	0	-0.027	-0.017	32.738	0.001	0.001	0.000	0.000	0.000	0.000
116	A	73	ILE	0	0.041	0.007	28.138	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	74	THR	0	-0.037	-0.015	31.301	0.002	0.002	0.000	0.000	0.000	0.000
118	A	75	TYR	0	0.072	0.040	25.432	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	76	GLY	0	0.049	0.022	30.776	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	77	THR	0	-0.025	-0.031	34.107	0.003	0.003	0.000	0.000	0.000	0.000
121	A	78	GLY	0	0.039	0.028	35.938	0.002	0.002	0.000	0.000	0.000	0.000
122	A	79	SER	0	-0.053	-0.042	34.869	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	80	MET	0	-0.024	0.010	29.864	0.002	0.002	0.000	0.000	0.000	0.000
124	A	81	THR	0	0.023	-0.003	34.189	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	82	GLY	0	0.031	0.015	32.931	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	83	ILE	0	0.004	0.026	32.322	0.004	0.004	0.000	0.000	0.000	0.000
127	A	84	LEU	0	0.006	0.002	27.948	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	85	GLY	0	0.007	0.007	28.182	0.008	0.008	0.000	0.000	0.000	0.000
129	A	86	TYR	0	0.019	0.008	24.338	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	87	ASP	-1	-0.662	-0.802	23.230	-0.048	-0.048	0.000	0.000	0.000	0.000
131	A	88	THR	0	-0.051	-0.021	18.126	0.005	0.005	0.000	0.000	0.000	0.000
132	A	89	VAL	0	-0.009	0.000	16.297	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	90	GLN	0	0.003	0.014	13.090	0.021	0.021	0.000	0.000	0.000	0.000
134	A	91	VAL	0	0.052	0.014	11.239	-0.033	-0.033	0.000	0.000	0.000	0.000
135	A	92	GLY	0	0.045	0.032	8.596	-0.052	-0.052	0.000	0.000	0.000	0.000
136	A	93	GLY	0	-0.065	-0.039	7.693	-0.214	-0.214	0.000	0.000	0.000	0.000
137	A	94	ILE	0	-0.006	0.000	7.810	0.197	0.197	0.000	0.000	0.000	0.000
138	A	95	SER	0	-0.035	-0.034	10.751	-0.033	-0.033	0.000	0.000	0.000	0.000
139	A	96	ASP	-1	-0.866	-0.944	14.268	-0.079	-0.079	0.000	0.000	0.000	0.000
140	A	97	THR	0	-0.008	-0.013	15.540	0.000	0.000	0.000	0.000	0.000	0.000
141	A	98	ASN	0	-0.042	-0.021	18.938	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	99	GLN	0	0.048	0.038	18.615	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	100	ILE	0	-0.015	-0.007	21.118	0.001	0.001	0.000	0.000	0.000	0.000
144	A	101	PHE	0	-0.034	-0.013	22.868	-0.017	-0.017	0.000	0.000	0.000	0.000
145	A	102	GLY	0	0.008	0.000	24.835	0.012	0.012	0.000	0.000	0.000	0.000
146	A	103	LEU	0	-0.003	0.006	27.057	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	104	SER	0	-0.066	-0.044	29.690	0.008	0.008	0.000	0.000	0.000	0.000
148	A	105	GLU	-1	-0.879	-0.964	31.706	-0.054	-0.054	0.000	0.000	0.000	0.000
149	A	106	THR	0	-0.026	-0.008	35.203	0.003	0.003	0.000	0.000	0.000	0.000
150	A	107	GLU	-1	-0.931	-0.995	35.933	-0.063	-0.063	0.000	0.000	0.000	0.000
151	A	108	PRO	0	0.014	0.014	32.925	0.000	0.000	0.000	0.000	0.000	0.000
152	A	109	GLY	0	0.040	0.028	34.309	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	110	SER	0	-0.067	-0.049	35.901	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	111	PHE	0	-0.010	-0.026	32.823	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	112	LEU	0	0.050	0.030	29.052	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	113	TYR	0	-0.029	0.003	31.406	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	114	TYR	0	-0.012	0.003	32.702	0.002	0.002	0.000	0.000	0.000	0.000
158	A	115	ALA	0	-0.016	0.014	27.925	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	116	PRO	0	-0.005	0.001	24.674	0.001	0.001	0.000	0.000	0.000	0.000
160	A	117	PHE	0	0.002	-0.002	23.129	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	118	ASP	-1	-0.738	-0.848	23.747	-0.141	-0.141	0.000	0.000	0.000	0.000
162	A	119	GLY	0	0.035	0.006	23.584	0.015	0.015	0.000	0.000	0.000	0.000
163	A	120	ILE	0	-0.081	-0.030	21.543	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	121	LEU	0	0.012	0.012	15.626	0.014	0.014	0.000	0.000	0.000	0.000
165	A	122	GLY	0	-0.026	-0.012	18.193	-0.026	-0.026	0.000	0.000	0.000	0.000
166	A	123	LEU	0	-0.012	-0.014	13.839	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	124	ALA	0	-0.040	-0.019	17.464	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	125	TYR	0	-0.044	-0.040	19.963	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	126	PRO	0	0.047	0.026	21.095	0.003	0.003	0.000	0.000	0.000	0.000
170	A	127	SER	0	-0.092	-0.034	23.862	0.004	0.004	0.000	0.000	0.000	0.000
171	A	128	ILE	0	-0.013	-0.008	24.502	0.007	0.007	0.000	0.000	0.000	0.000
172	A	129	SER	0	-0.029	-0.003	24.815	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	130	ALA	0	0.022	0.005	26.600	0.011	0.011	0.000	0.000	0.000	0.000
174	A	131	SER	0	-0.043	-0.042	28.761	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	132	GLY	0	-0.021	0.006	28.365	0.005	0.005	0.000	0.000	0.000	0.000
176	A	133	ALA	0	-0.029	-0.003	25.980	0.004	0.004	0.000	0.000	0.000	0.000
177	A	134	THR	0	0.024	0.000	20.849	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	135	PRO	0	0.020	0.014	19.252	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	136	VAL	0	0.041	0.017	14.726	0.005	0.005	0.000	0.000	0.000	0.000
180	A	137	PHE	0	-0.053	-0.031	10.327	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	138	ASP	-1	-0.749	-0.881	15.028	-0.115	-0.115	0.000	0.000	0.000	0.000
182	A	139	ASN	0	0.058	0.046	17.495	0.041	0.041	0.000	0.000	0.000	0.000
183	A	140	LEU	0	-0.043	-0.015	11.063	0.022	0.022	0.000	0.000	0.000	0.000
184	A	141	TRP	0	-0.041	-0.012	11.975	0.077	0.077	0.000	0.000	0.000	0.000
185	A	142	ASP	-1	-0.926	-0.973	14.528	0.020	0.020	0.000	0.000	0.000	0.000
186	A	143	GLN	0	-0.117	-0.060	15.693	0.048	0.048	0.000	0.000	0.000	0.000
187	A	144	GLY	0	-0.050	-0.018	13.654	0.041	0.041	0.000	0.000	0.000	0.000
188	A	145	LEU	0	-0.053	-0.033	11.133	0.098	0.098	0.000	0.000	0.000	0.000
189	A	146	VAL	0	0.003	0.007	7.816	0.009	0.009	0.000	0.000	0.000	0.000
190	A	147	SER	0	-0.063	-0.042	5.063	0.017	0.017	0.000	0.000	0.000	0.000
191	A	148	GLN	0	-0.053	-0.027	7.711	-0.021	-0.021	0.000	0.000	0.000	0.000
192	A	149	ASP	-1	-0.803	-0.901	9.522	-0.194	-0.194	0.000	0.000	0.000	0.000
193	A	150	LEU	0	-0.031	-0.016	7.421	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	151	PHE	0	0.017	0.009	8.336	-0.103	-0.103	0.000	0.000	0.000	0.000
195	A	152	SER	0	0.006	0.021	6.634	0.089	0.089	0.000	0.000	0.000	0.000
196	A	153	VAL	0	0.002	0.014	8.795	-0.114	-0.114	0.000	0.000	0.000	0.000
197	A	154	TYR	0	-0.008	-0.007	8.817	0.059	0.059	0.000	0.000	0.000	0.000
198	A	155	LEU	0	0.089	0.032	10.637	-0.025	-0.025	0.000	0.000	0.000	0.000
199	A	156	SER	0	-0.016	-0.016	13.509	0.025	0.025	0.000	0.000	0.000	0.000
200	A	157	SER	0	0.005	-0.015	15.273	0.003	0.003	0.000	0.000	0.000	0.000
201	A	158	ASN	0	-0.085	-0.040	18.856	0.006	0.006	0.000	0.000	0.000	0.000
202	A	159	ASP	-1	-0.792	-0.901	20.887	-0.147	-0.147	0.000	0.000	0.000	0.000
203	A	160	ASP	-1	-0.909	-0.954	21.893	-0.168	-0.168	0.000	0.000	0.000	0.000
204	A	161	SER	0	-0.077	-0.039	17.414	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	162	GLY	0	0.039	0.013	15.543	0.004	0.004	0.000	0.000	0.000	0.000
206	A	163	SER	0	-0.115	-0.037	11.087	-0.021	-0.021	0.000	0.000	0.000	0.000
207	A	164	VAL	0	-0.001	-0.010	6.563	-0.034	-0.034	0.000	0.000	0.000	0.000
208	A	165	VAL	0	0.059	0.051	9.054	0.059	0.059	0.000	0.000	0.000	0.000
209	A	166	LEU	0	-0.078	-0.044	2.784	-1.387	-0.253	0.412	-0.315	-1.231	-0.003
210	A	167	LEU	0	0.024	-0.003	5.503	0.293	0.293	0.000	0.000	0.000	0.000
211	A	168	GLY	0	0.027	0.015	5.513	-0.240	-0.240	0.000	0.000	0.000	0.000
212	A	169	GLY	0	-0.049	-0.026	3.095	-0.112	0.239	0.041	-0.089	-0.304	0.000
213	A	170	ILE	0	0.014	0.007	4.174	-0.074	0.026	-0.001	-0.003	-0.095	0.000
214	A	171	ASP	-1	-0.865	-0.942	2.593	-2.106	-0.347	0.591	-0.927	-1.422	-0.007
215	A	172	SER	0	-0.026	-0.020	4.637	0.187	0.225	-0.001	-0.011	-0.026	0.000
216	A	173	SER	0	-0.048	-0.022	6.093	0.115	0.115	0.000	0.000	0.000	0.000
217	A	174	TYR	0	-0.035	-0.029	4.765	-0.010	0.071	-0.001	-0.001	-0.078	0.000
218	A	175	TYR	0	-0.003	0.015	8.985	0.036	0.036	0.000	0.000	0.000	0.000
219	A	176	THR	0	-0.032	-0.001	12.115	0.019	0.019	0.000	0.000	0.000	0.000
220	A	177	GLY	0	0.006	-0.003	14.914	0.001	0.001	0.000	0.000	0.000	0.000
221	A	178	SER	0	-0.041	-0.036	14.879	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	179	LEU	0	-0.007	0.012	11.011	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	180	ASN	0	-0.016	-0.019	15.423	0.031	0.031	0.000	0.000	0.000	0.000
224	A	181	TRP	0	-0.030	-0.017	12.305	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	182	VAL	0	0.076	0.034	18.871	0.016	0.016	0.000	0.000	0.000	0.000
226	A	183	PRO	0	-0.053	-0.033	20.349	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	184	VAL	0	0.014	0.019	20.239	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	185	SER	0	-0.111	-0.073	22.886	0.008	0.008	0.000	0.000	0.000	0.000
229	A	186	VAL	0	-0.013	-0.017	26.113	0.010	0.010	0.000	0.000	0.000	0.000
230	A	187	GLU	-1	-0.959	-0.970	23.077	-0.085	-0.085	0.000	0.000	0.000	0.000
231	A	188	GLY	0	0.008	-0.003	24.041	0.010	0.010	0.000	0.000	0.000	0.000
232	A	189	TYR	0	0.044	0.031	23.565	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	190	TRP	0	0.000	-0.011	16.264	0.006	0.006	0.000	0.000	0.000	0.000
234	A	191	GLN	0	-0.052	-0.022	21.467	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	192	ILE	0	0.042	0.021	21.514	0.003	0.003	0.000	0.000	0.000	0.000
236	A	193	THR	0	-0.020	-0.012	24.860	0.005	0.005	0.000	0.000	0.000	0.000
237	A	194	LEU	0	-0.017	-0.002	26.788	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	195	ASP	-1	-0.857	-0.963	28.443	-0.071	-0.071	0.000	0.000	0.000	0.000
239	A	196	SER	0	-0.080	-0.053	30.455	0.006	0.006	0.000	0.000	0.000	0.000
240	A	197	ILE	0	0.065	0.034	30.138	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	198	THR	0	-0.067	-0.040	31.996	0.004	0.004	0.000	0.000	0.000	0.000
242	A	199	MET	0	0.037	0.027	32.790	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	200	ASP	-1	-0.827	-0.898	35.004	-0.061	-0.061	0.000	0.000	0.000	0.000
244	A	201	GLY	0	-0.117	-0.052	35.973	0.004	0.004	0.000	0.000	0.000	0.000
245	A	202	GLU	-1	-0.948	-0.981	37.365	-0.055	-0.055	0.000	0.000	0.000	0.000
246	A	203	THR	0	-0.043	-0.040	36.606	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	204	ILE	0	0.027	0.006	34.363	0.003	0.003	0.000	0.000	0.000	0.000
248	A	205	ALA	0	-0.033	-0.011	34.571	0.001	0.001	0.000	0.000	0.000	0.000
249	A	206	CYS	0	-0.142	-0.045	31.873	0.000	0.000	0.000	0.000	0.000	0.000
250	A	207	SER	0	0.003	-0.008	34.837	0.000	0.000	0.000	0.000	0.000	0.000
251	A	208	GLY	0	-0.046	-0.025	37.043	0.002	0.002	0.000	0.000	0.000	0.000
252	A	209	GLY	0	0.015	0.025	33.059	0.001	0.001	0.000	0.000	0.000	0.000
253	A	211	GLN	0	0.051	0.037	29.197	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	212	ALA	0	0.054	0.026	25.563	0.001	0.001	0.000	0.000	0.000	0.000
255	A	213	ILE	0	-0.004	-0.007	24.011	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	214	VAL	0	-0.028	-0.006	17.850	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	215	ASP	-1	-0.761	-0.859	20.781	-0.183	-0.183	0.000	0.000	0.000	0.000
258	A	216	THR	0	0.031	0.003	15.770	0.009	0.009	0.000	0.000	0.000	0.000
259	A	217	GLY	0	-0.004	0.000	19.195	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	218	THR	0	-0.024	-0.010	21.916	0.017	0.017	0.000	0.000	0.000	0.000
261	A	219	SER	0	0.059	0.033	22.756	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	220	LEU	0	-0.030	-0.006	24.021	0.000	0.000	0.000	0.000	0.000	0.000
263	A	221	LEU	0	-0.028	-0.002	24.801	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	222	THR	0	-0.009	-0.009	27.551	0.008	0.008	0.000	0.000	0.000	0.000
265	A	223	GLY	0	0.039	0.009	30.036	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	224	PRO	0	0.021	0.005	32.775	0.003	0.003	0.000	0.000	0.000	0.000
267	A	225	THR	0	0.026	0.000	36.419	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	226	SER	0	-0.034	-0.023	38.778	0.000	0.000	0.000	0.000	0.000	0.000
269	A	227	ALA	0	0.029	0.035	36.379	0.001	0.001	0.000	0.000	0.000	0.000
270	A	228	ILE	0	0.002	0.039	33.184	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	229	ALA	0	-0.045	-0.018	36.764	0.000	0.000	0.000	0.000	0.000	0.000
272	A	230	ASN	0	-0.083	-0.055	39.920	0.001	0.001	0.000	0.000	0.000	0.000
273	A	231	ILE	0	0.077	0.052	33.586	0.001	0.001	0.000	0.000	0.000	0.000
274	A	232	GLN	0	0.067	0.043	35.066	0.000	0.000	0.000	0.000	0.000	0.000
275	A	233	SER	0	-0.086	-0.042	38.175	0.002	0.002	0.000	0.000	0.000	0.000
276	A	234	ASP	-1	-0.893	-0.950	38.861	-0.057	-0.057	0.000	0.000	0.000	0.000
277	A	235	ILE	0	-0.086	-0.025	34.224	0.000	0.000	0.000	0.000	0.000	0.000
278	A	236	GLY	0	-0.051	-0.012	38.015	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	237	ALA	0	-0.013	-0.006	37.375	0.000	0.000	0.000	0.000	0.000	0.000
280	A	238	SER	0	-0.078	-0.049	39.410	0.003	0.003	0.000	0.000	0.000	0.000
281	A	239	GLU	-1	-0.918	-0.974	39.970	-0.068	-0.068	0.000	0.000	0.000	0.000
282	A	240	ASN	0	-0.018	0.032	39.595	0.003	0.003	0.000	0.000	0.000	0.000
283	A	241	SER	0	-0.009	-0.035	42.480	0.000	0.000	0.000	0.000	0.000	0.000
284	A	242	ASP	-1	-0.918	-0.958	39.035	-0.066	-0.066	0.000	0.000	0.000	0.000
285	A	243	GLY	0	0.048	0.019	39.030	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	244	GLU	-1	-0.898	-0.965	34.995	-0.092	-0.092	0.000	0.000	0.000	0.000
287	A	245	MET	0	-0.032	0.009	35.772	0.005	0.005	0.000	0.000	0.000	0.000
288	A	246	VAL	0	0.017	0.013	35.836	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	247	ILE	0	0.071	0.026	34.211	0.003	0.003	0.000	0.000	0.000	0.000
290	A	248	SER	0	-0.030	-0.018	37.120	0.000	0.000	0.000	0.000	0.000	0.000
291	A	249	CYS	0	0.059	0.046	32.599	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	250	SER	0	-0.067	-0.056	35.515	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	251	SER	0	-0.050	-0.013	37.553	0.002	0.002	0.000	0.000	0.000	0.000
294	A	252	ILE	0	0.077	0.036	31.234	0.001	0.001	0.000	0.000	0.000	0.000
295	A	253	ASP	-1	-0.994	-0.987	34.219	-0.065	-0.065	0.000	0.000	0.000	0.000
296	A	254	SER	0	-0.108	-0.057	35.252	0.002	0.002	0.000	0.000	0.000	0.000
297	A	255	LEU	0	-0.019	0.011	34.004	0.002	0.002	0.000	0.000	0.000	0.000
298	A	256	PRO	0	0.058	0.051	34.533	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	257	ASP	-1	-0.888	-0.946	29.759	-0.093	-0.093	0.000	0.000	0.000	0.000
300	A	258	ILE	0	0.001	0.003	29.496	0.003	0.003	0.000	0.000	0.000	0.000
301	A	259	VAL	0	-0.076	-0.041	28.117	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	260	PHE	0	0.057	0.040	25.588	0.004	0.004	0.000	0.000	0.000	0.000
303	A	261	THR	0	-0.024	-0.017	26.515	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	262	ILE	0	-0.014	-0.018	22.262	0.002	0.002	0.000	0.000	0.000	0.000
305	A	263	ASP	-1	-0.905	-0.944	24.183	-0.090	-0.090	0.000	0.000	0.000	0.000
306	A	264	GLY	0	-0.038	-0.009	26.168	0.001	0.001	0.000	0.000	0.000	0.000
307	A	265	VAL	0	-0.056	-0.029	22.386	0.004	0.004	0.000	0.000	0.000	0.000
308	A	266	GLN	0	-0.061	-0.030	25.610	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	267	TYR	0	0.018	-0.001	19.482	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	268	PRO	0	0.006	0.011	24.094	0.001	0.001	0.000	0.000	0.000	0.000
311	A	269	LEU	0	-0.021	0.003	22.789	-0.012	-0.012	0.000	0.000	0.000	0.000
312	A	270	SER	0	0.052	0.022	25.802	0.006	0.006	0.000	0.000	0.000	0.000
313	A	271	PRO	0	0.102	0.033	27.536	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	272	SER	0	-0.058	-0.036	26.235	0.000	0.000	0.000	0.000	0.000	0.000
315	A	273	ALA	0	-0.055	-0.012	23.706	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	274	TYR	0	-0.046	-0.051	25.233	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	275	ILE	0	-0.012	0.005	27.730	0.004	0.004	0.000	0.000	0.000	0.000
318	A	276	LEU	0	0.005	0.017	26.253	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	277	GLN	0	-0.066	-0.057	27.675	0.014	0.014	0.000	0.000	0.000	0.000
320	A	278	ASP	-1	-0.798	-0.888	28.131	-0.135	-0.135	0.000	0.000	0.000	0.000
321	A	279	ASP	-1	-0.997	-0.993	30.282	-0.097	-0.097	0.000	0.000	0.000	0.000
322	A	280	ASP	-1	-0.983	-0.993	33.009	-0.067	-0.067	0.000	0.000	0.000	0.000
323	A	281	DSN	0	-0.047	-0.045	34.435	0.003	0.003	0.000	0.000	0.000	0.000
324	A	283	THR	0	0.024	0.002	31.717	0.004	0.004	0.000	0.000	0.000	0.000
325	A	284	SER	0	-0.013	-0.018	31.327	-0.007	-0.007	0.000	0.000	0.000	0.000
326	A	285	GLY	0	0.036	0.017	28.507	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	286	PHE	0	-0.061	-0.032	28.801	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	287	GLU	-1	-0.879	-0.949	31.220	-0.090	-0.090	0.000	0.000	0.000	0.000
329	A	288	GLY	0	0.067	0.004	32.982	0.000	0.000	0.000	0.000	0.000	0.000
330	A	289	MET	0	-0.083	-0.028	31.035	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	290	ASP	-1	-0.893	-0.944	35.837	-0.059	-0.059	0.000	0.000	0.000	0.000
332	A	291	VAL	0	0.021	0.003	34.534	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	292	PRO	0	0.003	0.005	36.553	0.004	0.004	0.000	0.000	0.000	0.000
334	A	293	THR	0	0.046	0.014	39.507	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	294	SER	0	-0.032	0.002	39.897	0.000	0.000	0.000	0.000	0.000	0.000
336	A	295	SER	0	-0.096	-0.037	35.871	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	296	GLY	0	-0.011	-0.013	36.381	0.002	0.002	0.000	0.000	0.000	0.000
338	A	297	GLU	-1	-0.810	-0.909	34.220	-0.072	-0.072	0.000	0.000	0.000	0.000
339	A	298	LEU	0	-0.018	-0.018	28.888	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	299	TRP	0	-0.007	-0.016	28.654	0.001	0.001	0.000	0.000	0.000	0.000
341	A	300	ILE	0	-0.021	-0.020	24.711	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	301	LEU	0	-0.015	-0.004	22.318	0.003	0.003	0.000	0.000	0.000	0.000
343	A	302	GLY	0	0.085	0.048	21.859	-0.013	-0.013	0.000	0.000	0.000	0.000
344	A	303	ASP	-1	-0.828	-0.948	19.420	-0.235	-0.235	0.000	0.000	0.000	0.000
345	A	304	VAL	0	-0.075	-0.016	20.007	-0.008	-0.008	0.000	0.000	0.000	0.000
346	A	305	PHE	0	0.002	-0.005	19.543	0.001	0.001	0.000	0.000	0.000	0.000
347	A	306	ILE	0	0.016	-0.003	15.122	-0.007	-0.007	0.000	0.000	0.000	0.000
348	A	307	ARG	1	0.872	0.954	16.025	0.174	0.174	0.000	0.000	0.000	0.000
349	A	308	GLN	0	-0.036	-0.012	17.203	0.002	0.002	0.000	0.000	0.000	0.000
350	A	309	TYR	0	-0.040	-0.023	16.479	0.009	0.009	0.000	0.000	0.000	0.000
351	A	310	TYR	0	0.022	0.011	6.570	-0.027	-0.027	0.000	0.000	0.000	0.000
352	A	311	THR	0	-0.002	-0.013	12.356	0.041	0.041	0.000	0.000	0.000	0.000
353	A	312	VAL	0	-0.049	-0.033	9.661	-0.082	-0.082	0.000	0.000	0.000	0.000
354	A	313	PHE	0	-0.001	-0.012	11.970	0.064	0.064	0.000	0.000	0.000	0.000
355	A	314	ASP	-1	-0.829	-0.915	12.629	-0.178	-0.178	0.000	0.000	0.000	0.000
356	A	315	ARG	1	0.877	0.932	14.012	0.166	0.166	0.000	0.000	0.000	0.000
357	A	316	ALA	0	-0.010	0.014	14.730	0.027	0.027	0.000	0.000	0.000	0.000
358	A	317	ASN	0	-0.139	-0.089	15.508	0.039	0.039	0.000	0.000	0.000	0.000
359	A	318	ASN	0	0.042	0.056	17.955	-0.008	-0.008	0.000	0.000	0.000	0.000
360	A	319	LYS	1	0.911	0.966	17.196	0.102	0.102	0.000	0.000	0.000	0.000
361	A	320	VAL	0	0.049	0.019	16.368	-0.021	-0.021	0.000	0.000	0.000	0.000
362	A	321	GLY	0	-0.032	0.002	14.760	0.027	0.027	0.000	0.000	0.000	0.000
363	A	322	LEU	0	0.026	0.008	14.854	-0.030	-0.030	0.000	0.000	0.000	0.000
364	A	323	ALA	0	-0.018	-0.024	13.790	0.024	0.024	0.000	0.000	0.000	0.000
365	A	324	PRO	0	0.037	0.027	14.966	-0.021	-0.021	0.000	0.000	0.000	0.000
366	A	325	VAL	0	0.009	0.010	13.278	-0.016	-0.016	0.000	0.000	0.000	0.000
367	A	326	ALA	0	-0.056	-0.018	12.293	0.020	0.020	0.000	0.000	0.000	0.000

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