FMO DATABASE

FMODB ID: M31VZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5851654.031391
FMO2-HF: Nuclear repulsion	5712409.275818
FMO2-HF: Total energy	-139244.755573
FMO2-MP2: Total energy	-139650.785373

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.
-7.24	-1.852	3.994	-2.805	-6.575	0.001

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 : -0.006 / q_NPA : -0.010

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	0.829	0.901	2.159	-2.237	-0.226	2.872	-1.536	-3.346	0.009
4	A	4	VAL	0	0.029	0.011	5.341	0.028	0.081	-0.001	-0.004	-0.047	0.000
5	A	5	PRO	0	-0.053	-0.029	9.120	0.161	0.161	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.010	0.018	11.259	0.012	0.012	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.041	-0.039	14.101	0.033	0.033	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.809	0.894	17.526	0.108	0.108	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.809	0.906	20.272	0.231	0.231	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.806	0.890	23.732	0.103	0.103	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.056	0.033	26.654	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.002	0.004	27.604	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.769	0.827	29.897	0.087	0.087	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.046	0.012	28.804	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.032	-0.019	29.013	0.010	0.010	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.016	-0.012	33.029	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.028	0.007	35.407	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.855	0.917	34.764	0.086	0.086	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.837	-0.895	37.139	-0.079	-0.079	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.043	-0.013	39.014	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.792	0.876	38.967	0.078	0.078	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.031	0.024	35.925	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.836	0.904	39.393	0.056	0.056	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.827	-0.913	42.894	-0.050	-0.050	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.037	0.036	37.569	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.077	0.033	37.991	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.728	0.862	41.804	0.051	0.051	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.092	-0.062	44.372	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	HIS	1	0.806	0.892	40.412	0.067	0.067	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.870	0.934	40.646	0.051	0.051	0.000	0.000	0.000	0.000
31	A	31	HIS	1	0.843	0.889	32.596	0.081	0.081	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.007	-0.014	36.383	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.071	0.054	30.877	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.017	0.010	31.575	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.043	-0.017	33.217	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.775	0.893	23.424	0.154	0.154	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.088	-0.063	25.824	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.008	-0.008	30.525	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.041	0.025	33.816	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.931	-0.984	36.219	-0.056	-0.056	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.084	-0.030	35.992	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	DAL	0	-0.022	-0.003	36.714	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.014	0.022	38.271	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.071	-0.039	40.113	0.000	0.000	0.000	0.000	0.000	0.000
45	A	1	ILE	0	-0.062	-0.042	42.887	0.001	0.001	0.000	0.000	0.000	0.000
46	A	2	GLY	0	0.030	0.015	39.461	0.000	0.000	0.000	0.000	0.000	0.000
47	A	3	ASP	-1	-0.869	-0.910	39.517	-0.075	-0.075	0.000	0.000	0.000	0.000
48	A	4	GLU	-1	-0.740	-0.841	35.999	-0.097	-0.097	0.000	0.000	0.000	0.000
49	A	5	PRO	0	-0.016	0.009	33.166	0.000	0.000	0.000	0.000	0.000	0.000
50	A	6	LEU	0	0.042	0.007	28.656	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	7	GLU	-1	-0.800	-0.888	30.695	-0.082	-0.082	0.000	0.000	0.000	0.000
52	A	8	ASN	0	-0.071	-0.061	29.267	0.004	0.004	0.000	0.000	0.000	0.000
53	A	9	TYR	0	-0.029	-0.040	23.800	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	10	LEU	0	-0.026	-0.005	27.653	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	11	ASP	-1	-0.783	-0.859	27.621	-0.096	-0.096	0.000	0.000	0.000	0.000
56	A	12	THR	0	-0.010	-0.007	21.504	0.004	0.004	0.000	0.000	0.000	0.000
57	A	13	GLU	-1	-0.753	-0.849	21.924	-0.111	-0.111	0.000	0.000	0.000	0.000
58	A	14	TYR	0	-0.023	-0.003	16.691	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	15	PHE	0	-0.004	-0.007	18.377	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	16	GLY	0	0.048	0.019	15.062	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	17	THR	0	-0.114	-0.061	14.979	0.049	0.049	0.000	0.000	0.000	0.000
62	A	18	ILE	0	-0.014	-0.006	14.887	-0.098	-0.098	0.000	0.000	0.000	0.000
63	A	19	GLY	0	0.064	0.049	16.916	0.053	0.053	0.000	0.000	0.000	0.000
64	A	20	ILE	0	-0.055	-0.037	18.700	-0.032	-0.032	0.000	0.000	0.000	0.000
65	A	21	GLY	0	0.065	0.040	21.399	0.025	0.025	0.000	0.000	0.000	0.000
66	A	22	THR	0	-0.087	-0.028	21.853	-0.036	-0.036	0.000	0.000	0.000	0.000
67	A	23	PRO	0	-0.050	-0.041	23.321	0.025	0.025	0.000	0.000	0.000	0.000
68	A	24	ALA	0	0.012	0.013	19.931	0.005	0.005	0.000	0.000	0.000	0.000
69	A	25	GLN	0	0.004	0.009	22.021	0.020	0.020	0.000	0.000	0.000	0.000
70	A	26	ASP	-1	-0.900	-0.953	20.092	-0.396	-0.396	0.000	0.000	0.000	0.000
71	A	27	PHE	0	0.008	-0.008	20.637	0.037	0.037	0.000	0.000	0.000	0.000
72	A	28	THR	0	-0.054	-0.010	19.803	-0.047	-0.047	0.000	0.000	0.000	0.000
73	A	29	VAL	0	0.001	-0.011	17.484	0.027	0.027	0.000	0.000	0.000	0.000
74	A	30	ILE	0	0.031	0.023	18.588	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	31	PHE	0	0.026	0.015	13.396	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	32	ASP	-1	-0.685	-0.778	16.764	-0.171	-0.171	0.000	0.000	0.000	0.000
77	A	33	THR	0	-0.031	-0.026	16.241	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	34	GLY	0	0.028	0.004	18.857	0.022	0.022	0.000	0.000	0.000	0.000
79	A	35	SER	0	-0.052	-0.055	21.652	0.013	0.013	0.000	0.000	0.000	0.000
80	A	36	SER	0	0.040	-0.006	21.195	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	37	ASN	0	0.010	0.013	22.248	0.001	0.001	0.000	0.000	0.000	0.000
82	A	38	LEU	0	0.037	0.029	19.374	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	39	TRP	0	-0.019	-0.028	22.185	0.018	0.018	0.000	0.000	0.000	0.000
84	A	40	VAL	0	0.006	0.008	23.435	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	41	PRO	0	0.019	0.008	26.128	0.013	0.013	0.000	0.000	0.000	0.000
86	A	42	SER	0	-0.016	-0.016	29.284	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	43	VAL	0	0.003	0.000	31.781	0.006	0.006	0.000	0.000	0.000	0.000
88	A	44	TYR	0	-0.100	-0.052	33.900	0.012	0.012	0.000	0.000	0.000	0.000
89	A	45	CYS	0	-0.075	-0.025	33.025	0.000	0.000	0.000	0.000	0.000	0.000
90	A	46	SER	0	-0.057	-0.038	35.938	0.001	0.001	0.000	0.000	0.000	0.000
91	A	47	SER	0	-0.022	-0.034	36.721	0.003	0.003	0.000	0.000	0.000	0.000
92	A	48	LEU	0	-0.020	-0.032	37.618	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	49	ALA	0	-0.005	0.002	35.171	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	51	SER	0	-0.036	-0.021	33.156	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	52	ASP	-1	-0.918	-0.937	33.169	-0.117	-0.117	0.000	0.000	0.000	0.000
96	A	53	HIS	1	0.807	0.893	27.677	0.159	0.159	0.000	0.000	0.000	0.000
97	A	54	ASN	0	-0.063	-0.025	24.953	0.013	0.013	0.000	0.000	0.000	0.000
98	A	55	GLN	0	-0.044	-0.042	27.737	0.005	0.005	0.000	0.000	0.000	0.000
99	A	56	PHE	0	0.008	0.013	25.373	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	57	ASN	0	-0.005	-0.037	28.496	0.019	0.019	0.000	0.000	0.000	0.000
101	A	58	PRO	0	0.006	0.001	30.026	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	59	ASP	-1	-0.911	-0.945	31.046	-0.128	-0.128	0.000	0.000	0.000	0.000
103	A	60	ASP	-1	-0.929	-0.937	29.766	-0.148	-0.148	0.000	0.000	0.000	0.000
104	A	61	SER	0	-0.085	-0.065	25.927	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	62	SER	0	-0.098	-0.070	26.964	0.009	0.009	0.000	0.000	0.000	0.000
106	A	63	THR	0	-0.090	-0.067	23.741	0.005	0.005	0.000	0.000	0.000	0.000
107	A	64	PHE	0	0.017	0.026	26.227	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	65	GLU	-1	-0.984	-0.984	27.935	-0.123	-0.123	0.000	0.000	0.000	0.000
109	A	66	ALA	0	0.009	0.006	29.644	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	67	THR	0	-0.031	-0.029	30.745	0.008	0.008	0.000	0.000	0.000	0.000
111	A	68	SER	0	-0.044	-0.033	33.606	0.001	0.001	0.000	0.000	0.000	0.000
112	A	69	GLN	0	-0.038	-0.019	31.266	0.004	0.004	0.000	0.000	0.000	0.000
113	A	70	GLU	-1	-0.905	-0.956	33.769	-0.096	-0.096	0.000	0.000	0.000	0.000
114	A	71	LEU	0	-0.031	0.009	28.912	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	72	SER	0	-0.024	-0.033	32.830	0.005	0.005	0.000	0.000	0.000	0.000
116	A	73	ILE	0	0.015	0.020	28.047	0.001	0.001	0.000	0.000	0.000	0.000
117	A	74	THR	0	-0.043	-0.048	31.131	0.007	0.007	0.000	0.000	0.000	0.000
118	A	75	TYR	0	0.071	0.036	25.035	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	76	GLY	0	0.057	0.039	30.915	0.002	0.002	0.000	0.000	0.000	0.000
120	A	77	THR	0	-0.024	-0.045	34.175	0.005	0.005	0.000	0.000	0.000	0.000
121	A	78	GLY	0	0.037	0.020	36.041	0.002	0.002	0.000	0.000	0.000	0.000
122	A	79	SER	0	-0.061	-0.022	34.755	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	80	MET	0	-0.022	0.018	29.596	0.002	0.002	0.000	0.000	0.000	0.000
124	A	81	THR	0	0.016	-0.005	33.756	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	82	GLY	0	0.038	0.023	33.662	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	83	ILE	0	-0.018	0.009	32.445	0.007	0.007	0.000	0.000	0.000	0.000
127	A	84	LEU	0	0.021	0.008	27.972	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	85	GLY	0	0.008	0.014	28.282	0.013	0.013	0.000	0.000	0.000	0.000
129	A	86	TYR	0	-0.006	0.004	24.615	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	87	ASP	-1	-0.657	-0.796	23.226	-0.237	-0.237	0.000	0.000	0.000	0.000
131	A	88	THR	0	-0.061	-0.032	18.057	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	89	VAL	0	0.003	-0.002	16.514	0.011	0.011	0.000	0.000	0.000	0.000
133	A	90	GLN	0	-0.033	0.006	12.874	0.018	0.018	0.000	0.000	0.000	0.000
134	A	91	VAL	0	0.049	0.008	11.497	0.027	0.027	0.000	0.000	0.000	0.000
135	A	92	GLY	0	0.016	0.009	8.615	-0.114	-0.114	0.000	0.000	0.000	0.000
136	A	93	GLY	0	-0.045	-0.024	7.719	-0.556	-0.556	0.000	0.000	0.000	0.000
137	A	94	ILE	0	-0.007	-0.001	7.759	0.133	0.133	0.000	0.000	0.000	0.000
138	A	95	SER	0	-0.019	-0.027	10.793	0.070	0.070	0.000	0.000	0.000	0.000
139	A	96	ASP	-1	-0.800	-0.911	14.135	-0.417	-0.417	0.000	0.000	0.000	0.000
140	A	97	THR	0	-0.029	-0.024	15.434	0.039	0.039	0.000	0.000	0.000	0.000
141	A	98	ASN	0	-0.035	-0.028	18.819	0.012	0.012	0.000	0.000	0.000	0.000
142	A	99	GLN	0	0.034	0.025	18.897	0.003	0.003	0.000	0.000	0.000	0.000
143	A	100	ILE	0	-0.018	-0.006	20.928	0.011	0.011	0.000	0.000	0.000	0.000
144	A	101	PHE	0	-0.046	-0.028	22.923	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	102	GLY	0	0.013	-0.010	24.832	0.018	0.018	0.000	0.000	0.000	0.000
146	A	103	LEU	0	0.023	0.020	27.214	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	104	SER	0	-0.002	-0.009	29.800	0.010	0.010	0.000	0.000	0.000	0.000
148	A	105	GLU	-1	-0.856	-0.936	31.642	-0.127	-0.127	0.000	0.000	0.000	0.000
149	A	106	THR	0	-0.032	-0.008	35.181	0.005	0.005	0.000	0.000	0.000	0.000
150	A	107	GLU	-1	-0.850	-0.910	35.941	-0.099	-0.099	0.000	0.000	0.000	0.000
151	A	108	PRO	0	-0.014	-0.003	32.645	0.001	0.001	0.000	0.000	0.000	0.000
152	A	109	GLY	0	0.041	0.031	34.069	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	110	SER	0	-0.039	-0.068	35.611	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	111	PHE	0	-0.051	-0.043	32.667	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	112	LEU	0	0.041	0.026	28.775	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	113	TYR	0	-0.073	-0.021	31.419	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	114	TYR	0	-0.028	-0.015	32.701	0.002	0.002	0.000	0.000	0.000	0.000
158	A	115	ALA	0	0.034	0.039	27.830	0.000	0.000	0.000	0.000	0.000	0.000
159	A	116	PRO	0	-0.038	-0.006	24.880	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	117	PHE	0	-0.023	-0.026	23.107	-0.020	-0.020	0.000	0.000	0.000	0.000
161	A	118	ASP	-1	-0.730	-0.848	23.875	-0.211	-0.211	0.000	0.000	0.000	0.000
162	A	119	GLY	0	0.039	0.017	23.691	0.016	0.016	0.000	0.000	0.000	0.000
163	A	120	ILE	0	-0.078	-0.028	21.524	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	121	LEU	0	0.006	0.006	15.694	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	122	GLY	0	-0.018	-0.004	18.115	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	123	LEU	0	-0.031	-0.025	13.763	-0.040	-0.040	0.000	0.000	0.000	0.000
167	A	124	ALA	0	-0.027	0.004	17.380	0.012	0.012	0.000	0.000	0.000	0.000
168	A	125	TYR	0	-0.030	-0.029	19.482	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	126	PRO	0	0.019	0.011	20.863	0.002	0.002	0.000	0.000	0.000	0.000
170	A	127	SER	0	-0.087	-0.056	23.627	0.001	0.001	0.000	0.000	0.000	0.000
171	A	128	ILE	0	-0.027	-0.008	24.585	0.010	0.010	0.000	0.000	0.000	0.000
172	A	129	SER	0	-0.029	-0.020	24.890	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	130	ALA	0	0.017	0.005	26.621	0.012	0.012	0.000	0.000	0.000	0.000
174	A	131	SER	0	-0.062	-0.052	28.754	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	132	GLY	0	-0.027	-0.003	28.453	0.002	0.002	0.000	0.000	0.000	0.000
176	A	133	ALA	0	-0.028	0.003	25.600	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	134	THR	0	0.045	0.028	20.384	0.005	0.005	0.000	0.000	0.000	0.000
178	A	135	PRO	0	0.048	0.039	19.106	-0.017	-0.017	0.000	0.000	0.000	0.000
179	A	136	VAL	0	0.034	0.013	14.951	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	137	PHE	0	-0.039	-0.009	9.935	-0.056	-0.056	0.000	0.000	0.000	0.000
181	A	138	ASP	-1	-0.759	-0.858	14.502	-0.215	-0.215	0.000	0.000	0.000	0.000
182	A	139	ASN	0	-0.004	-0.007	17.070	0.051	0.051	0.000	0.000	0.000	0.000
183	A	140	LEU	0	-0.017	-0.007	10.933	-0.028	-0.028	0.000	0.000	0.000	0.000
184	A	141	TRP	0	-0.069	-0.025	11.614	0.025	0.025	0.000	0.000	0.000	0.000
185	A	142	ASP	-1	-0.917	-0.955	14.140	-0.129	-0.129	0.000	0.000	0.000	0.000
186	A	143	GLN	0	-0.083	-0.025	15.656	0.058	0.058	0.000	0.000	0.000	0.000
187	A	144	GLY	0	-0.048	-0.022	13.456	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	145	LEU	0	-0.075	-0.032	11.094	0.004	0.004	0.000	0.000	0.000	0.000
189	A	146	VAL	0	0.009	-0.001	7.522	-0.271	-0.271	0.000	0.000	0.000	0.000
190	A	147	SER	0	-0.041	-0.030	5.004	-0.038	-0.038	0.000	0.000	0.000	0.000
191	A	148	GLN	0	-0.048	-0.027	7.418	0.179	0.179	0.000	0.000	0.000	0.000
192	A	149	ASP	-1	-0.784	-0.894	9.535	-0.272	-0.272	0.000	0.000	0.000	0.000
193	A	150	LEU	0	-0.032	-0.020	7.053	0.040	0.040	0.000	0.000	0.000	0.000
194	A	151	PHE	0	0.027	0.018	8.048	-0.133	-0.133	0.000	0.000	0.000	0.000
195	A	152	SER	0	-0.026	-0.020	6.939	0.073	0.073	0.000	0.000	0.000	0.000
196	A	153	VAL	0	0.029	0.020	9.115	-0.142	-0.142	0.000	0.000	0.000	0.000
197	A	154	TYR	0	-0.044	-0.019	9.057	0.088	0.088	0.000	0.000	0.000	0.000
198	A	155	LEU	0	0.044	0.011	10.859	-0.052	-0.052	0.000	0.000	0.000	0.000
199	A	156	SER	0	-0.026	-0.020	13.912	0.025	0.025	0.000	0.000	0.000	0.000
200	A	157	SER	0	0.007	-0.021	15.718	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	158	ASN	0	-0.045	-0.009	19.196	0.013	0.013	0.000	0.000	0.000	0.000
202	A	159	ASP	-1	-0.810	-0.901	21.498	-0.072	-0.072	0.000	0.000	0.000	0.000
203	A	160	ASP	-1	-0.856	-0.919	22.501	-0.123	-0.123	0.000	0.000	0.000	0.000
204	A	161	SER	0	-0.072	-0.033	18.086	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	162	GLY	0	0.010	0.003	15.849	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	163	SER	0	-0.048	-0.014	11.622	0.026	0.026	0.000	0.000	0.000	0.000
207	A	164	VAL	0	-0.032	-0.024	6.743	-0.060	-0.060	0.000	0.000	0.000	0.000
208	A	165	VAL	0	0.058	0.049	8.866	0.111	0.111	0.000	0.000	0.000	0.000
209	A	166	LEU	0	-0.076	-0.035	3.030	-1.190	-0.271	0.114	-0.219	-0.813	-0.001
210	A	167	LEU	0	0.039	0.005	5.085	0.418	0.418	0.000	0.000	0.000	0.000
211	A	168	GLY	0	0.027	0.017	5.343	-0.411	-0.411	0.000	0.000	0.000	0.000
212	A	169	GLY	0	-0.046	-0.034	2.955	0.081	0.455	0.089	-0.119	-0.343	0.000
213	A	170	ILE	0	0.002	0.006	3.901	-0.506	-0.319	0.001	-0.018	-0.171	0.000
214	A	171	ASP	-1	-0.806	-0.875	2.418	0.228	1.985	0.913	-0.888	-1.783	-0.007
215	A	172	SER	0	0.012	-0.010	4.045	-0.202	-0.115	0.006	-0.021	-0.072	0.000
216	A	173	SER	0	-0.107	-0.075	5.486	-0.120	-0.120	0.000	0.000	0.000	0.000
217	A	174	TYR	0	0.017	0.011	4.983	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	175	TYR	0	0.011	0.016	8.363	-0.048	-0.048	0.000	0.000	0.000	0.000
219	A	176	THR	0	-0.026	-0.002	11.936	0.040	0.040	0.000	0.000	0.000	0.000
220	A	177	GLY	0	0.020	0.002	14.826	-0.017	-0.017	0.000	0.000	0.000	0.000
221	A	178	SER	0	-0.071	-0.059	14.825	0.031	0.031	0.000	0.000	0.000	0.000
222	A	179	LEU	0	-0.020	0.013	10.342	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	180	ASN	0	-0.002	0.010	14.948	0.013	0.013	0.000	0.000	0.000	0.000
224	A	181	TRP	0	-0.031	-0.021	11.742	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	182	VAL	0	0.038	0.037	18.483	0.004	0.004	0.000	0.000	0.000	0.000
226	A	183	PRO	0	-0.062	-0.037	19.923	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	184	VAL	0	0.015	0.015	19.682	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	185	SER	0	-0.080	-0.058	22.386	0.004	0.004	0.000	0.000	0.000	0.000
229	A	186	VAL	0	-0.035	-0.031	25.435	0.005	0.005	0.000	0.000	0.000	0.000
230	A	187	GLU	-1	-0.879	-0.932	22.911	-0.071	-0.071	0.000	0.000	0.000	0.000
231	A	188	GLY	0	0.005	0.009	24.344	0.001	0.001	0.000	0.000	0.000	0.000
232	A	189	TYR	0	0.023	0.009	23.213	-0.014	-0.014	0.000	0.000	0.000	0.000
233	A	190	TRP	0	-0.008	-0.014	16.041	0.016	0.016	0.000	0.000	0.000	0.000
234	A	191	GLN	0	-0.057	-0.032	20.972	0.000	0.000	0.000	0.000	0.000	0.000
235	A	192	ILE	0	0.028	0.012	21.193	0.005	0.005	0.000	0.000	0.000	0.000
236	A	193	THR	0	0.000	-0.016	24.415	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	194	LEU	0	-0.006	0.008	26.156	0.001	0.001	0.000	0.000	0.000	0.000
238	A	195	ASP	-1	-0.808	-0.929	28.434	0.005	0.005	0.000	0.000	0.000	0.000
239	A	196	SER	0	-0.052	-0.035	30.441	0.002	0.002	0.000	0.000	0.000	0.000
240	A	197	ILE	0	0.010	0.011	29.923	0.000	0.000	0.000	0.000	0.000	0.000
241	A	198	THR	0	-0.048	-0.027	31.905	0.002	0.002	0.000	0.000	0.000	0.000
242	A	199	MET	0	0.063	0.041	32.595	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	200	ASP	-1	-0.854	-0.918	34.431	0.000	0.000	0.000	0.000	0.000	0.000
244	A	201	GLY	0	-0.092	-0.051	35.599	0.002	0.002	0.000	0.000	0.000	0.000
245	A	202	GLU	-1	-0.986	-0.992	36.760	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	203	THR	0	-0.054	-0.042	36.087	0.000	0.000	0.000	0.000	0.000	0.000
247	A	204	ILE	0	0.007	0.005	34.011	0.000	0.000	0.000	0.000	0.000	0.000
248	A	205	ALA	0	-0.017	-0.004	34.156	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	206	CYS	0	-0.133	-0.052	31.706	0.001	0.001	0.000	0.000	0.000	0.000
250	A	207	SER	0	-0.001	-0.005	34.498	0.004	0.004	0.000	0.000	0.000	0.000
251	A	208	GLY	0	-0.036	-0.019	36.483	0.000	0.000	0.000	0.000	0.000	0.000
252	A	209	GLY	0	-0.002	0.013	33.019	0.002	0.002	0.000	0.000	0.000	0.000
253	A	211	GLN	0	0.000	0.029	28.959	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	212	ALA	0	0.050	0.022	25.373	0.000	0.000	0.000	0.000	0.000	0.000
255	A	213	ILE	0	0.015	0.013	23.542	0.000	0.000	0.000	0.000	0.000	0.000
256	A	214	VAL	0	0.003	0.013	17.711	0.001	0.001	0.000	0.000	0.000	0.000
257	A	215	ASP	-1	-0.761	-0.840	20.462	-0.168	-0.168	0.000	0.000	0.000	0.000
258	A	216	THR	0	0.019	-0.019	15.627	0.012	0.012	0.000	0.000	0.000	0.000
259	A	217	GLY	0	0.011	0.016	19.046	-0.014	-0.014	0.000	0.000	0.000	0.000
260	A	218	THR	0	-0.046	-0.025	21.970	0.009	0.009	0.000	0.000	0.000	0.000
261	A	219	SER	0	0.055	0.020	22.772	0.003	0.003	0.000	0.000	0.000	0.000
262	A	220	LEU	0	-0.029	-0.001	23.898	0.009	0.009	0.000	0.000	0.000	0.000
263	A	221	LEU	0	-0.008	0.003	24.817	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	222	THR	0	0.011	-0.006	27.562	0.004	0.004	0.000	0.000	0.000	0.000
265	A	223	GLY	0	0.061	0.020	29.777	0.001	0.001	0.000	0.000	0.000	0.000
266	A	224	PRO	0	-0.016	-0.009	32.552	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	225	THR	0	0.005	-0.024	36.328	0.001	0.001	0.000	0.000	0.000	0.000
268	A	226	SER	0	-0.043	-0.028	38.484	0.000	0.000	0.000	0.000	0.000	0.000
269	A	227	ALA	0	0.035	0.027	36.512	0.002	0.002	0.000	0.000	0.000	0.000
270	A	228	ILE	0	0.022	0.022	32.316	0.002	0.002	0.000	0.000	0.000	0.000
271	A	229	ALA	0	-0.041	-0.016	36.435	0.000	0.000	0.000	0.000	0.000	0.000
272	A	230	ASN	0	-0.090	-0.046	39.901	0.001	0.001	0.000	0.000	0.000	0.000
273	A	231	ILE	0	0.046	0.031	33.213	0.001	0.001	0.000	0.000	0.000	0.000
274	A	232	GLN	0	0.036	0.025	34.452	0.003	0.003	0.000	0.000	0.000	0.000
275	A	233	SER	0	-0.077	-0.048	38.102	0.001	0.001	0.000	0.000	0.000	0.000
276	A	234	ASP	-1	-0.860	-0.920	39.282	-0.017	-0.017	0.000	0.000	0.000	0.000
277	A	235	ILE	0	-0.059	-0.018	34.207	0.002	0.002	0.000	0.000	0.000	0.000
278	A	236	GLY	0	-0.040	-0.015	37.926	0.000	0.000	0.000	0.000	0.000	0.000
279	A	237	ALA	0	-0.016	-0.001	37.191	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	238	SER	0	-0.087	-0.054	39.245	0.001	0.001	0.000	0.000	0.000	0.000
281	A	239	GLU	-1	-0.897	-0.957	40.152	-0.049	-0.049	0.000	0.000	0.000	0.000
282	A	240	ASN	0	-0.045	-0.027	38.525	0.002	0.002	0.000	0.000	0.000	0.000
283	A	241	SER	0	-0.084	-0.078	42.221	0.000	0.000	0.000	0.000	0.000	0.000
284	A	242	ASP	-1	-0.825	-0.899	39.359	-0.057	-0.057	0.000	0.000	0.000	0.000
285	A	243	GLY	0	0.028	0.042	39.152	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	244	GLU	-1	-0.855	-0.934	34.655	-0.069	-0.069	0.000	0.000	0.000	0.000
287	A	245	MET	0	-0.012	0.009	35.467	0.004	0.004	0.000	0.000	0.000	0.000
288	A	246	VAL	0	0.012	0.013	35.748	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	247	ILE	0	0.048	0.014	34.104	0.003	0.003	0.000	0.000	0.000	0.000
290	A	248	SER	0	-0.011	-0.006	37.186	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	249	CYS	0	0.037	0.031	32.561	0.000	0.000	0.000	0.000	0.000	0.000
292	A	250	SER	0	-0.061	-0.035	35.592	0.002	0.002	0.000	0.000	0.000	0.000
293	A	251	SER	0	-0.023	-0.018	37.003	0.002	0.002	0.000	0.000	0.000	0.000
294	A	252	ILE	0	0.057	0.047	30.968	0.002	0.002	0.000	0.000	0.000	0.000
295	A	253	ASP	-1	-0.967	-0.986	33.643	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	254	SER	0	-0.124	-0.077	34.980	0.003	0.003	0.000	0.000	0.000	0.000
297	A	255	LEU	0	-0.001	0.016	34.461	0.000	0.000	0.000	0.000	0.000	0.000
298	A	256	PRO	0	0.011	0.023	34.390	0.002	0.002	0.000	0.000	0.000	0.000
299	A	257	ASP	-1	-0.845	-0.949	28.344	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	258	ILE	0	-0.008	0.011	28.405	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	259	VAL	0	-0.048	-0.034	27.782	0.001	0.001	0.000	0.000	0.000	0.000
302	A	260	PHE	0	0.051	0.035	25.750	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	261	THR	0	-0.034	-0.023	26.892	0.006	0.006	0.000	0.000	0.000	0.000
304	A	262	ILE	0	0.028	0.016	22.480	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	263	ASP	-1	-0.849	-0.932	24.049	0.020	0.020	0.000	0.000	0.000	0.000
306	A	264	GLY	0	-0.086	-0.040	26.198	0.008	0.008	0.000	0.000	0.000	0.000
307	A	265	VAL	0	-0.090	-0.035	21.906	0.005	0.005	0.000	0.000	0.000	0.000
308	A	266	GLN	0	-0.019	-0.018	25.261	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	267	TYR	0	-0.012	-0.012	19.472	0.008	0.008	0.000	0.000	0.000	0.000
310	A	268	PRO	0	-0.011	0.006	24.046	-0.007	-0.007	0.000	0.000	0.000	0.000
311	A	269	LEU	0	0.000	0.013	22.421	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	270	SER	0	0.070	0.040	25.731	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	271	PRO	0	0.047	0.020	27.596	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	272	SER	0	-0.070	-0.048	26.439	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	273	ALA	0	-0.021	0.008	23.553	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	274	TYR	0	-0.053	-0.044	25.056	-0.011	-0.011	0.000	0.000	0.000	0.000
317	A	275	ILE	0	-0.018	-0.002	27.637	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	276	LEU	0	0.032	0.035	26.171	0.000	0.000	0.000	0.000	0.000	0.000
319	A	277	GLN	0	-0.059	-0.054	27.712	0.010	0.010	0.000	0.000	0.000	0.000
320	A	278	ASP	-1	-0.761	-0.847	27.700	-0.093	-0.093	0.000	0.000	0.000	0.000
321	A	279	ASP	-1	-0.920	-0.966	30.097	-0.076	-0.076	0.000	0.000	0.000	0.000
322	A	280	ASP	-1	-0.992	-0.999	32.750	-0.048	-0.048	0.000	0.000	0.000	0.000
323	A	281	DSN	0	-0.033	-0.018	34.396	0.004	0.004	0.000	0.000	0.000	0.000
324	A	283	THR	0	0.010	0.001	31.753	0.002	0.002	0.000	0.000	0.000	0.000
325	A	284	SER	0	-0.003	-0.017	31.349	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	285	GLY	0	0.027	0.015	28.378	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	286	PHE	0	-0.030	-0.017	28.521	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	287	GLU	-1	-0.798	-0.878	31.222	-0.074	-0.074	0.000	0.000	0.000	0.000
329	A	288	GLY	0	-0.010	0.000	32.910	0.001	0.001	0.000	0.000	0.000	0.000
330	A	289	MET	0	-0.033	-0.009	30.849	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	290	ASP	-1	-0.860	-0.900	35.686	-0.043	-0.043	0.000	0.000	0.000	0.000
332	A	291	VAL	0	0.016	0.007	34.617	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	292	PRO	0	0.021	0.012	36.640	0.004	0.004	0.000	0.000	0.000	0.000
334	A	293	THR	0	-0.016	-0.023	39.420	0.001	0.001	0.000	0.000	0.000	0.000
335	A	294	SER	0	-0.027	-0.009	40.003	0.002	0.002	0.000	0.000	0.000	0.000
336	A	295	SER	0	-0.045	-0.006	35.298	0.000	0.000	0.000	0.000	0.000	0.000
337	A	296	GLY	0	-0.014	-0.006	36.233	0.002	0.002	0.000	0.000	0.000	0.000
338	A	297	GLU	-1	-0.798	-0.899	33.688	-0.031	-0.031	0.000	0.000	0.000	0.000
339	A	298	LEU	0	-0.011	-0.008	28.651	0.002	0.002	0.000	0.000	0.000	0.000
340	A	299	TRP	0	-0.004	-0.033	28.492	0.000	0.000	0.000	0.000	0.000	0.000
341	A	300	ILE	0	-0.038	-0.015	24.486	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	301	LEU	0	-0.013	-0.012	21.866	0.005	0.005	0.000	0.000	0.000	0.000
343	A	302	GLY	0	0.093	0.047	21.348	-0.012	-0.012	0.000	0.000	0.000	0.000
344	A	303	ASP	-1	-0.832	-0.951	19.217	-0.165	-0.165	0.000	0.000	0.000	0.000
345	A	304	VAL	0	-0.057	-0.024	19.782	0.007	0.007	0.000	0.000	0.000	0.000
346	A	305	PHE	0	0.015	0.007	18.891	0.014	0.014	0.000	0.000	0.000	0.000
347	A	306	ILE	0	0.017	-0.001	14.850	0.011	0.011	0.000	0.000	0.000	0.000
348	A	307	ARG	1	0.778	0.892	15.790	0.106	0.106	0.000	0.000	0.000	0.000
349	A	308	GLN	0	-0.035	-0.017	17.698	0.008	0.008	0.000	0.000	0.000	0.000
350	A	309	TYR	0	-0.059	-0.049	16.362	0.031	0.031	0.000	0.000	0.000	0.000
351	A	310	TYR	0	0.047	0.038	6.694	-0.060	-0.060	0.000	0.000	0.000	0.000
352	A	311	THR	0	-0.007	-0.014	12.318	0.031	0.031	0.000	0.000	0.000	0.000
353	A	312	VAL	0	-0.055	-0.037	9.573	-0.052	-0.052	0.000	0.000	0.000	0.000
354	A	313	PHE	0	0.022	0.013	11.529	0.039	0.039	0.000	0.000	0.000	0.000
355	A	314	ASP	-1	-0.826	-0.905	12.157	-0.033	-0.033	0.000	0.000	0.000	0.000
356	A	315	ARG	1	0.852	0.888	13.751	0.185	0.185	0.000	0.000	0.000	0.000
357	A	316	ALA	0	0.011	0.029	14.687	0.011	0.011	0.000	0.000	0.000	0.000
358	A	317	ASN	0	-0.173	-0.107	15.046	0.019	0.019	0.000	0.000	0.000	0.000
359	A	318	ASN	0	0.007	0.022	17.803	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	319	LYS	1	0.849	0.930	16.395	0.001	0.001	0.000	0.000	0.000	0.000
361	A	320	VAL	0	0.086	0.046	15.971	-0.023	-0.023	0.000	0.000	0.000	0.000
362	A	321	GLY	0	-0.028	-0.010	14.224	0.026	0.026	0.000	0.000	0.000	0.000
363	A	322	LEU	0	0.024	0.008	14.461	-0.023	-0.023	0.000	0.000	0.000	0.000
364	A	323	ALA	0	-0.008	-0.009	13.440	0.024	0.024	0.000	0.000	0.000	0.000
365	A	324	PRO	0	0.031	0.017	15.101	-0.017	-0.017	0.000	0.000	0.000	0.000
366	A	325	VAL	0	0.024	0.013	13.505	0.031	0.031	0.000	0.000	0.000	0.000
367	A	326	ALA	0	-0.084	-0.023	11.823	-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)