FMO DATABASE

FMODB ID: Q89KY

Calculation Name: 3PSG-A-Xray313

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	367
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5828005.110406
FMO2-HF: Nuclear repulsion	5688766.067604
FMO2-HF: Total energy	-139239.042802
FMO2-MP2: Total energy	-139645.384561

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.
-7.072	-1.481	3.219	-2.574	-6.233	-0.004

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 : -0.029 / q_NPA : -0.033

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	0.893	0.952	2.225	-1.153	0.863	2.171	-1.172	-3.015	0.006
4	A	4	VAL	0	0.010	0.008	5.287	0.194	0.256	0.000	-0.006	-0.055	0.000
5	A	5	PRO	0	-0.019	-0.016	9.031	0.060	0.060	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.011	0.008	10.867	0.059	0.059	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.038	-0.031	14.076	0.017	0.017	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.805	0.890	17.316	0.206	0.206	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.785	0.899	20.204	0.208	0.208	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.844	0.918	23.545	0.144	0.144	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.086	0.047	26.702	0.002	0.002	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.003	0.011	27.624	0.008	0.008	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.877	0.894	29.909	0.115	0.115	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.016	0.009	28.573	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.035	-0.025	29.250	0.008	0.008	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.006	0.012	33.231	0.008	0.008	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.006	0.003	35.185	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.932	0.984	34.790	0.092	0.092	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.910	-0.944	37.001	-0.074	-0.074	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.066	-0.041	39.371	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.803	0.890	38.883	0.072	0.072	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.003	0.009	36.295	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.847	0.907	39.589	0.067	0.067	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.852	-0.930	43.040	-0.053	-0.053	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.016	0.012	37.768	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.072	0.026	38.388	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.774	0.903	42.037	0.054	0.054	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.101	-0.056	45.054	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	HIS	1	0.859	0.933	40.895	0.064	0.064	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.883	0.949	41.008	0.064	0.064	0.000	0.000	0.000	0.000
31	A	31	HIS	1	0.902	0.936	32.985	0.096	0.096	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.071	0.025	36.596	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.074	0.050	31.199	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.036	0.014	31.728	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.073	-0.038	33.614	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.785	0.906	23.826	0.166	0.166	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.063	-0.061	25.861	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.007	0.007	30.567	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.002	0.008	33.737	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.932	-0.977	36.099	-0.052	-0.052	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.110	-0.047	36.155	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	DAL	0	-0.006	-0.003	36.866	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.036	0.041	38.742	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.063	-0.041	40.488	0.002	0.002	0.000	0.000	0.000	0.000
45	A	1	ILE	0	-0.064	-0.051	43.472	0.002	0.002	0.000	0.000	0.000	0.000
46	A	2	GLY	0	0.023	0.018	39.511	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	3	ASP	-1	-0.878	-0.926	39.705	-0.062	-0.062	0.000	0.000	0.000	0.000
48	A	4	GLU	-1	-0.783	-0.900	35.752	-0.079	-0.079	0.000	0.000	0.000	0.000
49	A	5	PRO	0	0.011	0.012	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	-0.828	-0.906	30.687	-0.088	-0.088	0.000	0.000	0.000	0.000
52	A	8	ASN	0	-0.044	-0.052	29.358	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	9	TYR	0	-0.038	-0.031	23.764	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	10	LEU	0	-0.063	-0.032	27.753	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	11	ASP	-1	-0.770	-0.863	27.817	-0.122	-0.122	0.000	0.000	0.000	0.000
56	A	12	THR	0	0.004	-0.003	21.885	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	13	GLU	-1	-0.789	-0.916	22.357	-0.174	-0.174	0.000	0.000	0.000	0.000
58	A	14	TYR	0	-0.061	0.002	16.894	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	15	PHE	0	-0.007	-0.015	18.290	0.008	0.008	0.000	0.000	0.000	0.000
60	A	16	GLY	0	0.058	0.028	14.957	-0.038	-0.038	0.000	0.000	0.000	0.000
61	A	17	THR	0	-0.076	-0.019	14.836	0.057	0.057	0.000	0.000	0.000	0.000
62	A	18	ILE	0	0.012	0.004	14.926	-0.066	-0.066	0.000	0.000	0.000	0.000
63	A	19	GLY	0	0.011	0.013	16.831	0.027	0.027	0.000	0.000	0.000	0.000
64	A	20	ILE	0	-0.002	-0.008	18.533	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	21	GLY	0	0.051	0.039	21.193	0.006	0.006	0.000	0.000	0.000	0.000
66	A	22	THR	0	-0.106	-0.033	21.515	0.002	0.002	0.000	0.000	0.000	0.000
67	A	23	PRO	0	-0.028	-0.050	22.655	0.008	0.008	0.000	0.000	0.000	0.000
68	A	24	ALA	0	0.000	0.005	19.143	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	25	GLN	0	0.011	0.010	21.240	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	26	ASP	-1	-0.933	-0.968	19.468	-0.172	-0.172	0.000	0.000	0.000	0.000
71	A	27	PHE	0	0.001	-0.009	20.469	0.017	0.017	0.000	0.000	0.000	0.000
72	A	28	THR	0	-0.051	-0.015	19.699	-0.036	-0.036	0.000	0.000	0.000	0.000
73	A	29	VAL	0	-0.003	-0.019	17.597	0.025	0.025	0.000	0.000	0.000	0.000
74	A	30	ILE	0	0.015	0.008	18.573	-0.032	-0.032	0.000	0.000	0.000	0.000
75	A	31	PHE	0	0.029	0.012	12.894	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	32	ASP	-1	-0.700	-0.792	16.770	-0.199	-0.199	0.000	0.000	0.000	0.000
77	A	33	THR	0	-0.010	0.002	16.457	0.006	0.006	0.000	0.000	0.000	0.000
78	A	34	GLY	0	0.001	-0.001	18.886	0.019	0.019	0.000	0.000	0.000	0.000
79	A	35	SER	0	-0.061	-0.076	21.575	0.021	0.021	0.000	0.000	0.000	0.000
80	A	36	SER	0	0.063	0.003	21.145	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	37	ASN	0	-0.007	0.018	21.838	0.003	0.003	0.000	0.000	0.000	0.000
82	A	38	LEU	0	0.042	0.037	19.249	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	39	TRP	0	-0.033	-0.026	22.309	0.019	0.019	0.000	0.000	0.000	0.000
84	A	40	VAL	0	0.019	0.009	23.239	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	41	PRO	0	0.020	0.016	26.006	0.012	0.012	0.000	0.000	0.000	0.000
86	A	42	SER	0	0.055	0.032	29.144	0.000	0.000	0.000	0.000	0.000	0.000
87	A	43	VAL	0	0.017	0.013	31.610	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	44	TYR	0	-0.065	-0.038	33.723	0.003	0.003	0.000	0.000	0.000	0.000
89	A	50	CYS	0	-0.080	-0.017	33.094	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	46	SER	0	-0.007	-0.012	35.917	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	47	SER	0	-0.018	0.004	37.222	0.000	0.000	0.000	0.000	0.000	0.000
92	A	48	LEU	0	0.027	-0.008	37.836	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	49	ALA	0	-0.019	-0.008	35.058	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	51	SER	0	-0.034	-0.014	33.176	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	52	ASP	-1	-0.906	-0.946	32.619	-0.077	-0.077	0.000	0.000	0.000	0.000
96	A	53	HIS	1	0.708	0.858	27.628	0.108	0.108	0.000	0.000	0.000	0.000
97	A	54	ASN	0	-0.068	-0.044	24.794	0.018	0.018	0.000	0.000	0.000	0.000
98	A	55	GLN	0	-0.014	-0.031	27.873	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	56	PHE	0	-0.010	-0.009	25.195	0.003	0.003	0.000	0.000	0.000	0.000
100	A	57	ASN	0	0.028	-0.001	28.442	0.008	0.008	0.000	0.000	0.000	0.000
101	A	58	PRO	0	0.020	-0.006	29.625	0.001	0.001	0.000	0.000	0.000	0.000
102	A	59	ASP	-1	-0.937	-0.955	30.686	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	60	ASP	-1	-1.010	-0.997	29.137	-0.033	-0.033	0.000	0.000	0.000	0.000
104	A	61	SER	0	-0.104	-0.061	25.835	0.003	0.003	0.000	0.000	0.000	0.000
105	A	62	SER	0	-0.079	-0.058	26.930	0.007	0.007	0.000	0.000	0.000	0.000
106	A	63	THR	0	-0.095	-0.065	23.541	0.009	0.009	0.000	0.000	0.000	0.000
107	A	64	PHE	0	0.008	0.024	26.435	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	65	GLU	-1	-0.961	-0.972	27.906	0.008	0.008	0.000	0.000	0.000	0.000
109	A	66	ALA	0	-0.025	-0.013	29.662	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	67	THR	0	-0.007	-0.004	30.668	0.005	0.005	0.000	0.000	0.000	0.000
111	A	68	SER	0	-0.034	-0.030	33.523	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	69	GLN	0	-0.033	-0.019	31.501	0.002	0.002	0.000	0.000	0.000	0.000
113	A	70	GLU	-1	-0.920	-0.952	34.031	-0.041	-0.041	0.000	0.000	0.000	0.000
114	A	71	LEU	0	-0.017	-0.004	28.828	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	72	SER	0	-0.024	-0.021	32.738	0.000	0.000	0.000	0.000	0.000	0.000
116	A	73	ILE	0	0.035	0.006	28.138	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	74	THR	0	-0.035	-0.015	31.296	0.001	0.001	0.000	0.000	0.000	0.000
118	A	75	TYR	0	0.072	0.041	25.430	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	76	GLY	0	0.048	0.022	30.776	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	77	THR	0	-0.024	-0.030	34.107	0.003	0.003	0.000	0.000	0.000	0.000
121	A	78	GLY	0	0.040	0.027	35.938	0.002	0.002	0.000	0.000	0.000	0.000
122	A	79	SER	0	-0.052	-0.041	34.869	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	80	MET	0	-0.026	0.009	29.864	0.002	0.002	0.000	0.000	0.000	0.000
124	A	81	THR	0	0.015	-0.002	34.189	0.000	0.000	0.000	0.000	0.000	0.000
125	A	82	GLY	0	0.029	0.010	32.931	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	83	ILE	0	0.006	0.026	32.322	0.004	0.004	0.000	0.000	0.000	0.000
127	A	84	LEU	0	0.007	0.002	27.949	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	85	GLY	0	0.011	0.009	28.182	0.007	0.007	0.000	0.000	0.000	0.000
129	A	86	TYR	0	0.017	0.007	24.338	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	87	ASP	-1	-0.659	-0.801	23.230	-0.028	-0.028	0.000	0.000	0.000	0.000
131	A	88	THR	0	-0.051	-0.021	18.126	0.007	0.007	0.000	0.000	0.000	0.000
132	A	89	VAL	0	-0.014	-0.002	16.297	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	90	GLN	0	0.004	0.014	13.110	0.023	0.023	0.000	0.000	0.000	0.000
134	A	91	VAL	0	0.056	0.014	11.239	-0.042	-0.042	0.000	0.000	0.000	0.000
135	A	92	GLY	0	0.049	0.034	8.596	-0.043	-0.043	0.000	0.000	0.000	0.000
136	A	93	GLY	0	-0.067	-0.039	7.709	-0.167	-0.167	0.000	0.000	0.000	0.000
137	A	94	ILE	0	-0.006	0.000	7.810	0.211	0.211	0.000	0.000	0.000	0.000
138	A	95	SER	0	-0.035	-0.034	10.751	-0.042	-0.042	0.000	0.000	0.000	0.000
139	A	96	ASP	-1	-0.864	-0.943	14.268	-0.041	-0.041	0.000	0.000	0.000	0.000
140	A	97	THR	0	-0.010	-0.014	15.540	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	98	ASN	0	-0.043	-0.022	18.938	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	99	GLN	0	0.047	0.039	18.615	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	100	ILE	0	-0.010	-0.005	21.118	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	101	PHE	0	-0.035	-0.013	22.868	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	102	GLY	0	0.004	-0.002	24.835	0.011	0.011	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	-0.069	-0.045	29.690	0.008	0.008	0.000	0.000	0.000	0.000
148	A	105	GLU	-1	-0.875	-0.962	31.706	-0.047	-0.047	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	-0.930	-0.995	35.933	-0.061	-0.061	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	0.038	0.027	34.309	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	110	SER	0	-0.065	-0.049	35.901	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	111	PHE	0	-0.011	-0.026	32.823	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	112	LEU	0	0.049	0.030	29.052	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	113	TYR	0	-0.025	0.006	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	0.013	27.925	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	116	PRO	0	-0.011	-0.002	24.674	0.002	0.002	0.000	0.000	0.000	0.000
160	A	117	PHE	0	0.009	0.002	23.129	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	118	ASP	-1	-0.743	-0.849	23.747	-0.134	-0.134	0.000	0.000	0.000	0.000
162	A	119	GLY	0	0.032	0.005	23.584	0.015	0.015	0.000	0.000	0.000	0.000
163	A	120	ILE	0	-0.078	-0.029	21.543	-0.019	-0.019	0.000	0.000	0.000	0.000
164	A	121	LEU	0	0.013	0.011	15.626	0.016	0.016	0.000	0.000	0.000	0.000
165	A	122	GLY	0	-0.026	-0.012	18.193	-0.027	-0.027	0.000	0.000	0.000	0.000
166	A	123	LEU	0	-0.022	-0.018	13.839	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	124	ALA	0	-0.026	-0.013	17.464	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	125	TYR	0	-0.043	-0.041	19.963	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	126	PRO	0	0.043	0.025	21.095	0.003	0.003	0.000	0.000	0.000	0.000
170	A	127	SER	0	-0.092	-0.033	23.861	0.004	0.004	0.000	0.000	0.000	0.000
171	A	128	ILE	0	-0.012	-0.007	24.502	0.007	0.007	0.000	0.000	0.000	0.000
172	A	129	SER	0	-0.029	-0.004	24.815	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	130	ALA	0	0.020	0.004	26.600	0.011	0.011	0.000	0.000	0.000	0.000
174	A	131	SER	0	-0.045	-0.043	28.761	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	132	GLY	0	-0.022	0.006	28.365	0.005	0.005	0.000	0.000	0.000	0.000
176	A	133	ALA	0	-0.031	-0.004	25.980	0.005	0.005	0.000	0.000	0.000	0.000
177	A	134	THR	0	0.029	0.001	20.847	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	135	PRO	0	0.017	0.013	19.252	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	136	VAL	0	0.044	0.017	14.726	0.006	0.006	0.000	0.000	0.000	0.000
180	A	137	PHE	0	-0.054	-0.030	10.326	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	138	ASP	-1	-0.752	-0.882	15.028	-0.098	-0.098	0.000	0.000	0.000	0.000
182	A	139	ASN	0	0.058	0.046	17.495	0.042	0.042	0.000	0.000	0.000	0.000
183	A	140	LEU	0	-0.041	-0.014	11.063	0.029	0.029	0.000	0.000	0.000	0.000
184	A	141	TRP	0	-0.037	-0.009	11.975	0.085	0.085	0.000	0.000	0.000	0.000
185	A	142	ASP	-1	-0.928	-0.974	14.528	0.041	0.041	0.000	0.000	0.000	0.000
186	A	143	GLN	0	-0.121	-0.063	15.693	0.048	0.048	0.000	0.000	0.000	0.000
187	A	144	GLY	0	-0.051	-0.018	13.653	0.046	0.046	0.000	0.000	0.000	0.000
188	A	145	LEU	0	-0.054	-0.034	11.133	0.109	0.109	0.000	0.000	0.000	0.000
189	A	146	VAL	0	0.002	0.007	7.816	0.037	0.037	0.000	0.000	0.000	0.000
190	A	147	SER	0	-0.061	-0.042	5.057	0.009	0.009	0.000	0.000	0.000	0.000
191	A	148	GLN	0	-0.052	-0.027	7.711	-0.049	-0.049	0.000	0.000	0.000	0.000
192	A	149	ASP	-1	-0.804	-0.902	9.522	-0.177	-0.177	0.000	0.000	0.000	0.000
193	A	150	LEU	0	-0.037	-0.017	7.421	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	151	PHE	0	0.017	0.008	8.336	-0.095	-0.095	0.000	0.000	0.000	0.000
195	A	152	SER	0	0.003	0.021	6.634	0.075	0.075	0.000	0.000	0.000	0.000
196	A	153	VAL	0	-0.005	0.008	8.795	-0.114	-0.114	0.000	0.000	0.000	0.000
197	A	154	TYR	0	0.000	-0.004	8.817	0.037	0.037	0.000	0.000	0.000	0.000
198	A	155	LEU	0	0.071	0.020	10.637	-0.021	-0.021	0.000	0.000	0.000	0.000
199	A	156	SER	0	-0.034	-0.032	14.015	0.001	0.001	0.000	0.000	0.000	0.000
200	A	157	SER	0	0.015	0.012	15.273	0.018	0.018	0.000	0.000	0.000	0.000
201	A	158	ASN	0	-0.068	-0.033	14.991	0.014	0.014	0.000	0.000	0.000	0.000
202	A	159	ASP	-1	-0.900	-0.953	16.594	-0.254	-0.254	0.000	0.000	0.000	0.000
203	A	160	ASP	-1	-0.842	-0.904	19.295	-0.192	-0.192	0.000	0.000	0.000	0.000
204	A	161	SER	0	0.003	0.018	16.612	0.001	0.001	0.000	0.000	0.000	0.000
205	A	162	GLY	0	0.026	-0.001	15.544	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	163	SER	0	-0.082	-0.016	11.086	-0.030	-0.030	0.000	0.000	0.000	0.000
207	A	164	VAL	0	-0.014	-0.021	6.563	-0.044	-0.044	0.000	0.000	0.000	0.000
208	A	165	VAL	0	0.049	0.047	9.054	0.048	0.048	0.000	0.000	0.000	0.000
209	A	166	LEU	0	-0.069	-0.040	2.783	-1.461	-0.318	0.412	-0.322	-1.232	-0.003
210	A	167	LEU	0	0.017	-0.007	5.503	0.304	0.304	0.000	0.000	0.000	0.000
211	A	168	GLY	0	0.019	0.011	5.513	-0.182	-0.182	0.000	0.000	0.000	0.000
212	A	169	GLY	0	-0.047	-0.025	3.096	-0.083	0.259	0.042	-0.086	-0.298	0.000
213	A	170	ILE	0	0.007	0.004	4.174	-0.079	0.017	0.000	-0.003	-0.091	0.000
214	A	171	ASP	-1	-0.876	-0.948	2.593	-2.689	-0.878	0.594	-0.971	-1.434	-0.007
215	A	172	SER	0	0.001	-0.011	4.638	0.208	0.246	0.000	-0.012	-0.027	0.000
216	A	173	SER	0	-0.080	-0.035	6.100	0.167	0.167	0.000	0.000	0.000	0.000
217	A	174	TYR	0	-0.022	-0.021	4.765	-0.039	0.044	0.000	-0.002	-0.081	0.000
218	A	175	TYR	0	-0.001	0.021	8.983	0.055	0.055	0.000	0.000	0.000	0.000
219	A	176	THR	0	-0.018	0.007	12.115	0.021	0.021	0.000	0.000	0.000	0.000
220	A	177	GLY	0	-0.006	-0.010	14.914	0.006	0.006	0.000	0.000	0.000	0.000
221	A	178	SER	0	-0.049	-0.041	14.879	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	179	LEU	0	0.000	0.017	11.011	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	180	ASN	0	-0.019	-0.021	15.423	0.038	0.038	0.000	0.000	0.000	0.000
224	A	181	TRP	0	-0.035	-0.018	12.305	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	182	VAL	0	0.078	0.033	18.872	0.019	0.019	0.000	0.000	0.000	0.000
226	A	183	PRO	0	-0.056	-0.034	20.350	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	184	VAL	0	0.015	0.020	20.239	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	185	SER	0	-0.116	-0.073	22.886	0.009	0.009	0.000	0.000	0.000	0.000
229	A	186	VAL	0	-0.016	-0.019	26.113	0.011	0.011	0.000	0.000	0.000	0.000
230	A	187	GLU	-1	-0.955	-0.968	23.077	-0.086	-0.086	0.000	0.000	0.000	0.000
231	A	188	GLY	0	0.002	-0.006	24.041	0.011	0.011	0.000	0.000	0.000	0.000
232	A	189	TYR	0	0.043	0.030	23.565	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	190	TRP	0	0.003	-0.009	16.264	0.005	0.005	0.000	0.000	0.000	0.000
234	A	191	GLN	0	-0.053	-0.022	21.467	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	192	ILE	0	0.045	0.023	21.514	0.003	0.003	0.000	0.000	0.000	0.000
236	A	193	THR	0	-0.022	-0.013	24.860	0.007	0.007	0.000	0.000	0.000	0.000
237	A	194	LEU	0	-0.012	0.001	26.788	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	195	ASP	-1	-0.860	-0.964	28.443	-0.081	-0.081	0.000	0.000	0.000	0.000
239	A	196	SER	0	-0.085	-0.054	30.455	0.007	0.007	0.000	0.000	0.000	0.000
240	A	197	ILE	0	0.059	0.033	30.138	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	198	THR	0	-0.062	-0.038	31.996	0.005	0.005	0.000	0.000	0.000	0.000
242	A	199	MET	0	0.033	0.026	32.790	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	200	ASP	-1	-0.825	-0.898	35.004	-0.071	-0.071	0.000	0.000	0.000	0.000
244	A	201	GLY	0	-0.115	-0.051	35.973	0.004	0.004	0.000	0.000	0.000	0.000
245	A	202	GLU	-1	-0.950	-0.982	37.365	-0.063	-0.063	0.000	0.000	0.000	0.000
246	A	203	THR	0	-0.042	-0.040	36.606	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	204	ILE	0	0.026	0.006	34.363	0.003	0.003	0.000	0.000	0.000	0.000
248	A	205	ALA	0	-0.034	-0.013	34.571	0.001	0.001	0.000	0.000	0.000	0.000
249	A	210	CYS	0	-0.140	-0.046	31.873	0.000	0.000	0.000	0.000	0.000	0.000
250	A	207	SER	0	0.002	-0.008	34.837	0.000	0.000	0.000	0.000	0.000	0.000
251	A	208	GLY	0	-0.049	-0.027	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	0.002	0.002	0.000	0.000	0.000	0.000
253	A	211	GLN	0	0.051	0.037	29.197	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	212	ALA	0	0.053	0.026	25.563	0.001	0.001	0.000	0.000	0.000	0.000
255	A	213	ILE	0	-0.008	-0.011	24.011	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	214	VAL	0	-0.018	-0.001	17.850	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	215	ASP	-1	-0.768	-0.861	20.781	-0.189	-0.189	0.000	0.000	0.000	0.000
258	A	216	THR	0	0.045	0.010	15.770	0.009	0.009	0.000	0.000	0.000	0.000
259	A	217	GLY	0	-0.008	-0.003	19.195	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	218	THR	0	-0.030	-0.013	21.916	0.019	0.019	0.000	0.000	0.000	0.000
261	A	219	SER	0	0.058	0.032	22.756	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	220	LEU	0	-0.032	-0.006	24.021	0.000	0.000	0.000	0.000	0.000	0.000
263	A	221	LEU	0	-0.016	0.003	24.801	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	222	THR	0	-0.016	-0.012	27.551	0.009	0.009	0.000	0.000	0.000	0.000
265	A	223	GLY	0	0.037	0.008	30.036	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	224	PRO	0	0.020	0.004	32.775	0.004	0.004	0.000	0.000	0.000	0.000
267	A	225	THR	0	0.022	-0.002	36.419	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	226	SER	0	-0.032	-0.022	38.778	0.000	0.000	0.000	0.000	0.000	0.000
269	A	227	ALA	0	0.028	0.035	36.379	0.001	0.001	0.000	0.000	0.000	0.000
270	A	228	ILE	0	-0.001	0.039	33.184	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	229	ALA	0	-0.043	-0.018	36.764	0.000	0.000	0.000	0.000	0.000	0.000
272	A	230	ASN	0	-0.085	-0.055	39.920	0.001	0.001	0.000	0.000	0.000	0.000
273	A	231	ILE	0	0.082	0.053	33.586	0.001	0.001	0.000	0.000	0.000	0.000
274	A	232	GLN	0	0.065	0.043	35.067	-0.001	-0.001	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	-0.897	-0.951	38.861	-0.064	-0.064	0.000	0.000	0.000	0.000
277	A	235	ILE	0	-0.084	-0.024	34.224	0.000	0.000	0.000	0.000	0.000	0.000
278	A	236	GLY	0	-0.050	-0.011	38.015	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	237	ALA	0	-0.016	-0.007	37.375	0.000	0.000	0.000	0.000	0.000	0.000
280	A	238	SER	0	-0.076	-0.049	39.410	0.004	0.004	0.000	0.000	0.000	0.000
281	A	239	GLU	-1	-0.917	-0.974	39.970	-0.073	-0.073	0.000	0.000	0.000	0.000
282	A	240	ASN	0	-0.019	0.033	39.595	0.003	0.003	0.000	0.000	0.000	0.000
283	A	241	SER	0	-0.008	-0.035	42.480	0.000	0.000	0.000	0.000	0.000	0.000
284	A	242	ASP	-1	-0.922	-0.959	39.033	-0.069	-0.069	0.000	0.000	0.000	0.000
285	A	243	GLY	0	0.044	0.018	39.030	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	244	GLU	-1	-0.898	-0.967	34.995	-0.098	-0.098	0.000	0.000	0.000	0.000
287	A	245	MET	0	-0.029	0.010	35.772	0.006	0.006	0.000	0.000	0.000	0.000
288	A	246	VAL	0	0.016	0.013	35.836	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	247	ILE	0	0.069	0.027	34.210	0.004	0.004	0.000	0.000	0.000	0.000
290	A	248	SER	0	-0.028	-0.019	37.120	0.000	0.000	0.000	0.000	0.000	0.000
291	A	282	CYS	0	0.056	0.042	32.599	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	250	SER	0	-0.067	-0.055	35.515	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	251	SER	0	-0.053	-0.015	37.553	0.002	0.002	0.000	0.000	0.000	0.000
294	A	252	ILE	0	0.080	0.038	31.234	0.001	0.001	0.000	0.000	0.000	0.000
295	A	253	ASP	-1	-0.993	-0.985	34.219	-0.074	-0.074	0.000	0.000	0.000	0.000
296	A	254	SER	0	-0.110	-0.057	35.252	0.002	0.002	0.000	0.000	0.000	0.000
297	A	255	LEU	0	-0.019	0.010	34.004	0.002	0.002	0.000	0.000	0.000	0.000
298	A	256	PRO	0	0.056	0.049	34.533	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	257	ASP	-1	-0.884	-0.943	29.759	-0.109	-0.109	0.000	0.000	0.000	0.000
300	A	258	ILE	0	-0.009	-0.001	29.496	0.004	0.004	0.000	0.000	0.000	0.000
301	A	259	VAL	0	-0.063	-0.035	28.116	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	260	PHE	0	0.050	0.036	25.588	0.005	0.005	0.000	0.000	0.000	0.000
303	A	261	THR	0	-0.022	-0.015	26.515	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	262	ILE	0	-0.015	-0.018	22.262	0.003	0.003	0.000	0.000	0.000	0.000
305	A	263	ASP	-1	-0.903	-0.943	24.183	-0.106	-0.106	0.000	0.000	0.000	0.000
306	A	264	GLY	0	-0.042	-0.010	26.168	0.001	0.001	0.000	0.000	0.000	0.000
307	A	265	VAL	0	-0.054	-0.029	22.385	0.004	0.004	0.000	0.000	0.000	0.000
308	A	266	GLN	0	-0.064	-0.031	25.610	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	267	TYR	0	0.022	0.001	19.482	-0.011	-0.011	0.000	0.000	0.000	0.000
310	A	268	PRO	0	0.004	0.010	24.094	0.002	0.002	0.000	0.000	0.000	0.000
311	A	269	LEU	0	-0.013	0.007	22.788	-0.014	-0.014	0.000	0.000	0.000	0.000
312	A	270	SER	0	0.052	0.021	25.802	0.008	0.008	0.000	0.000	0.000	0.000
313	A	271	PRO	0	0.095	0.028	27.536	-0.008	-0.008	0.000	0.000	0.000	0.000
314	A	272	SER	0	-0.058	-0.036	26.235	0.001	0.001	0.000	0.000	0.000	0.000
315	A	273	ALA	0	-0.036	0.000	23.705	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	274	TYR	0	-0.052	-0.054	25.233	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	275	ILE	0	-0.009	0.004	27.730	0.006	0.006	0.000	0.000	0.000	0.000
318	A	276	LEU	0	0.009	0.020	26.253	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	277	GLN	0	-0.041	-0.045	27.678	0.016	0.016	0.000	0.000	0.000	0.000
320	A	278	ASP	-1	-0.831	-0.915	28.202	-0.140	-0.140	0.000	0.000	0.000	0.000
321	A	279	ASP	-1	-0.982	-0.983	30.282	-0.090	-0.090	0.000	0.000	0.000	0.000
322	A	280	ASP	-1	-0.987	-0.989	33.009	-0.072	-0.072	0.000	0.000	0.000	0.000
323	A	281	DSN	0	-0.043	-0.039	34.448	0.003	0.003	0.000	0.000	0.000	0.000
324	A	283	THR	0	0.016	-0.004	31.721	0.005	0.005	0.000	0.000	0.000	0.000
325	A	284	SER	0	-0.006	-0.015	31.327	-0.008	-0.008	0.000	0.000	0.000	0.000
326	A	285	GLY	0	0.035	0.016	28.507	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	286	PHE	0	-0.056	-0.028	28.801	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	287	GLU	-1	-0.882	-0.952	31.220	-0.096	-0.096	0.000	0.000	0.000	0.000
329	A	288	GLY	0	0.066	0.004	32.982	0.000	0.000	0.000	0.000	0.000	0.000
330	A	289	MET	0	-0.086	-0.028	31.035	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	290	ASP	-1	-0.892	-0.944	35.837	-0.063	-0.063	0.000	0.000	0.000	0.000
332	A	291	VAL	0	0.022	0.004	34.534	0.000	0.000	0.000	0.000	0.000	0.000
333	A	292	PRO	0	-0.001	0.002	36.553	0.004	0.004	0.000	0.000	0.000	0.000
334	A	293	THR	0	0.050	0.016	39.507	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	294	SER	0	-0.032	0.002	39.896	0.000	0.000	0.000	0.000	0.000	0.000
336	A	295	SER	0	-0.098	-0.037	35.871	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	296	GLY	0	-0.010	-0.013	36.381	0.002	0.002	0.000	0.000	0.000	0.000
338	A	297	GLU	-1	-0.809	-0.909	34.220	-0.079	-0.079	0.000	0.000	0.000	0.000
339	A	298	LEU	0	-0.020	-0.018	28.888	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	299	TRP	0	-0.008	-0.017	28.654	0.001	0.001	0.000	0.000	0.000	0.000
341	A	300	ILE	0	-0.032	-0.024	24.711	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	301	LEU	0	-0.005	-0.001	22.318	0.002	0.002	0.000	0.000	0.000	0.000
343	A	302	GLY	0	0.082	0.045	21.859	-0.014	-0.014	0.000	0.000	0.000	0.000
344	A	303	ASP	-1	-0.826	-0.948	19.421	-0.254	-0.254	0.000	0.000	0.000	0.000
345	A	304	VAL	0	-0.069	-0.012	20.007	-0.010	-0.010	0.000	0.000	0.000	0.000
346	A	305	PHE	0	-0.005	-0.009	19.543	0.000	0.000	0.000	0.000	0.000	0.000
347	A	306	ILE	0	0.005	-0.008	15.122	-0.009	-0.009	0.000	0.000	0.000	0.000
348	A	307	ARG	1	0.881	0.962	16.025	0.189	0.189	0.000	0.000	0.000	0.000
349	A	308	GLN	0	-0.018	-0.010	17.203	0.001	0.001	0.000	0.000	0.000	0.000
350	A	309	TYR	0	-0.045	-0.025	16.479	0.007	0.007	0.000	0.000	0.000	0.000
351	A	310	TYR	0	0.037	0.021	6.565	-0.043	-0.043	0.000	0.000	0.000	0.000
352	A	311	THR	0	-0.003	-0.015	12.355	0.048	0.048	0.000	0.000	0.000	0.000
353	A	312	VAL	0	-0.062	-0.037	9.661	-0.090	-0.090	0.000	0.000	0.000	0.000
354	A	313	PHE	0	0.010	-0.010	11.970	0.074	0.074	0.000	0.000	0.000	0.000
355	A	314	ASP	-1	-0.831	-0.915	12.629	-0.184	-0.184	0.000	0.000	0.000	0.000
356	A	315	ARG	1	0.878	0.932	14.012	0.162	0.162	0.000	0.000	0.000	0.000
357	A	316	ALA	0	-0.016	0.012	14.730	0.030	0.030	0.000	0.000	0.000	0.000
358	A	317	ASN	0	-0.144	-0.091	15.509	0.041	0.041	0.000	0.000	0.000	0.000
359	A	318	ASN	0	0.046	0.057	17.955	-0.009	-0.009	0.000	0.000	0.000	0.000
360	A	319	LYS	1	0.911	0.965	17.197	0.113	0.113	0.000	0.000	0.000	0.000
361	A	320	VAL	0	0.042	0.015	16.368	-0.022	-0.022	0.000	0.000	0.000	0.000
362	A	321	GLY	0	-0.025	0.005	14.760	0.028	0.028	0.000	0.000	0.000	0.000
363	A	322	LEU	0	0.016	0.004	14.854	-0.033	-0.033	0.000	0.000	0.000	0.000
364	A	323	ALA	0	-0.022	-0.027	13.790	0.026	0.026	0.000	0.000	0.000	0.000
365	A	324	PRO	0	0.027	0.018	14.966	-0.023	-0.023	0.000	0.000	0.000	0.000
366	A	325	VAL	0	-0.012	0.000	13.279	-0.023	-0.023	0.000	0.000	0.000	0.000
367	A	326	ALA	-1	-0.916	-0.953	12.295	-0.243	-0.243	0.000	0.000	0.000	0.000

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