FMO DATABASE

FMODB ID: ZV29N

Calculation Name: 3NAP-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NAP

Chain ID: C

ChEMBL ID:

UniProt ID: Q9QEY5

Base Structure: X-ray

Registration Date: 2023-09-20

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	276
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3353354.106687
FMO2-HF: Nuclear repulsion	3246160.452325
FMO2-HF: Total energy	-107193.654362
FMO2-MP2: Total energy	-107511.832545

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(C:1:SER)

Summations of interaction energy for fragment #1(C:1:SER)

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.
-4.376	-0.734	0.476	-1.98	-2.138	0.011

Interaction energy analysis for fragmet #1(C:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.020

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	C	3	PRO	0	0.012	0.023	2.725	-3.691	-0.051	0.477	-1.976	-2.141	0.011
4	C	4	LEU	0	0.007	0.005	5.269	-0.756	-0.754	-0.001	-0.004	0.003	0.000
5	C	5	THR	0	0.000	-0.006	9.032	0.206	0.206	0.000	0.000	0.000	0.000
6	C	6	THR	0	0.025	-0.001	10.757	0.004	0.004	0.000	0.000	0.000	0.000
7	C	7	ILE	0	-0.016	0.006	13.057	-0.030	-0.030	0.000	0.000	0.000	0.000
8	C	8	PRO	0	0.009	0.015	15.454	-0.007	-0.007	0.000	0.000	0.000	0.000
9	C	9	PRO	0	0.006	-0.015	18.940	-0.025	-0.025	0.000	0.000	0.000	0.000
10	C	10	THR	0	-0.004	0.004	21.412	0.007	0.007	0.000	0.000	0.000	0.000
11	C	11	ILE	0	-0.011	-0.003	23.947	-0.009	-0.009	0.000	0.000	0.000	0.000
12	C	12	VAL	0	0.011	0.006	25.902	-0.004	-0.004	0.000	0.000	0.000	0.000
13	C	13	VAL	0	-0.022	-0.020	28.792	0.004	0.004	0.000	0.000	0.000	0.000
14	C	14	GLN	0	0.017	0.014	29.050	-0.006	-0.006	0.000	0.000	0.000	0.000
15	C	15	ARG	1	0.909	0.938	33.210	0.046	0.046	0.000	0.000	0.000	0.000
16	C	16	PRO	0	-0.002	0.014	35.251	-0.005	-0.005	0.000	0.000	0.000	0.000
17	C	17	SER	0	0.042	0.015	37.540	-0.002	-0.002	0.000	0.000	0.000	0.000
18	C	18	GLN	0	0.000	0.000	35.801	0.006	0.006	0.000	0.000	0.000	0.000
19	C	19	TYR	0	0.023	0.012	35.636	-0.003	-0.003	0.000	0.000	0.000	0.000
20	C	20	PHE	0	-0.003	0.014	40.685	0.001	0.001	0.000	0.000	0.000	0.000
21	C	21	ASN	0	-0.025	-0.007	42.907	0.000	0.000	0.000	0.000	0.000	0.000
22	C	22	ASN	0	-0.099	-0.058	42.789	0.002	0.002	0.000	0.000	0.000	0.000
23	C	23	ALA	0	0.008	0.010	44.941	-0.001	-0.001	0.000	0.000	0.000	0.000
24	C	24	ASP	-1	-0.867	-0.925	42.395	-0.034	-0.034	0.000	0.000	0.000	0.000
25	C	25	GLY	0	0.019	0.005	38.398	-0.001	-0.001	0.000	0.000	0.000	0.000
26	C	26	VAL	0	-0.026	-0.028	32.975	-0.001	-0.001	0.000	0.000	0.000	0.000
27	C	27	ASP	-1	-0.829	-0.910	35.687	-0.072	-0.072	0.000	0.000	0.000	0.000
28	C	28	GLN	0	-0.106	-0.070	31.738	-0.009	-0.009	0.000	0.000	0.000	0.000
29	C	29	GLY	0	0.029	0.034	33.785	-0.005	-0.005	0.000	0.000	0.000	0.000
30	C	30	LEU	0	-0.044	-0.032	31.363	-0.007	-0.007	0.000	0.000	0.000	0.000
31	C	31	PRO	0	-0.010	0.013	33.185	0.004	0.004	0.000	0.000	0.000	0.000
32	C	32	LEU	0	0.015	-0.008	35.215	-0.005	-0.005	0.000	0.000	0.000	0.000
33	C	33	SER	0	-0.013	-0.002	35.898	0.002	0.002	0.000	0.000	0.000	0.000
34	C	34	LEU	0	-0.011	-0.013	33.288	-0.005	-0.005	0.000	0.000	0.000	0.000
35	C	35	LYS	1	0.907	0.947	32.148	0.105	0.105	0.000	0.000	0.000	0.000
36	C	36	TYR	0	0.079	0.042	30.399	0.004	0.004	0.000	0.000	0.000	0.000
37	C	37	GLY	0	0.036	0.021	32.221	0.005	0.005	0.000	0.000	0.000	0.000
38	C	38	ASN	0	-0.112	-0.053	33.755	0.005	0.005	0.000	0.000	0.000	0.000
39	C	39	GLU	-1	-0.883	-0.937	37.199	-0.063	-0.063	0.000	0.000	0.000	0.000
40	C	40	VAL	0	-0.049	-0.027	39.995	-0.001	-0.001	0.000	0.000	0.000	0.000
41	C	41	ILE	0	0.008	0.005	43.214	0.001	0.001	0.000	0.000	0.000	0.000
42	C	42	LEU	0	0.076	0.038	44.918	0.001	0.001	0.000	0.000	0.000	0.000
43	C	43	LYS	1	0.856	0.921	47.579	0.038	0.038	0.000	0.000	0.000	0.000
44	C	44	THR	0	0.024	0.030	50.510	0.002	0.002	0.000	0.000	0.000	0.000
45	C	45	PRO	0	0.008	-0.004	53.410	0.000	0.000	0.000	0.000	0.000	0.000
46	C	46	PHE	0	-0.008	-0.022	53.428	-0.002	-0.002	0.000	0.000	0.000	0.000
47	C	47	ALA	0	0.026	0.014	56.209	0.001	0.001	0.000	0.000	0.000	0.000
48	C	48	GLY	0	-0.017	0.004	59.098	0.001	0.001	0.000	0.000	0.000	0.000
49	C	49	THR	0	-0.027	-0.025	59.782	0.001	0.001	0.000	0.000	0.000	0.000
50	C	50	SER	0	-0.030	-0.029	57.320	-0.001	-0.001	0.000	0.000	0.000	0.000
51	C	51	SER	0	-0.035	-0.022	57.752	0.001	0.001	0.000	0.000	0.000	0.000
52	C	52	ASP	-1	-0.791	-0.900	53.803	-0.030	-0.030	0.000	0.000	0.000	0.000
53	C	53	GLU	-1	-0.848	-0.895	56.211	-0.025	-0.025	0.000	0.000	0.000	0.000
54	C	54	MET	0	-0.042	-0.022	52.547	0.000	0.000	0.000	0.000	0.000	0.000
55	C	55	ALA	0	0.001	0.021	55.971	0.000	0.000	0.000	0.000	0.000	0.000
56	C	56	LEU	0	0.002	-0.014	56.813	0.001	0.001	0.000	0.000	0.000	0.000
57	C	57	GLU	-1	-0.839	-0.898	59.200	-0.017	-0.017	0.000	0.000	0.000	0.000
58	C	58	TYR	0	-0.048	-0.043	60.271	0.001	0.001	0.000	0.000	0.000	0.000
59	C	59	VAL	0	0.005	-0.010	59.364	0.001	0.001	0.000	0.000	0.000	0.000
60	C	60	LEU	0	-0.033	-0.016	61.914	0.000	0.000	0.000	0.000	0.000	0.000
61	C	61	LYS	1	0.796	0.883	64.130	0.017	0.017	0.000	0.000	0.000	0.000
62	C	62	ILE	0	-0.009	0.014	64.887	0.001	0.001	0.000	0.000	0.000	0.000
63	C	63	PRO	0	-0.029	-0.005	68.013	0.000	0.000	0.000	0.000	0.000	0.000
64	C	64	ASN	0	0.027	0.008	68.608	-0.001	-0.001	0.000	0.000	0.000	0.000
65	C	65	TYR	0	0.002	-0.008	72.680	0.001	0.001	0.000	0.000	0.000	0.000
66	C	66	PHE	0	0.021	-0.003	75.189	0.000	0.000	0.000	0.000	0.000	0.000
67	C	67	SER	0	0.012	0.019	77.058	0.000	0.000	0.000	0.000	0.000	0.000
68	C	68	ARG	1	0.840	0.905	80.795	0.012	0.012	0.000	0.000	0.000	0.000
69	C	69	PHE	0	0.011	0.021	84.330	0.000	0.000	0.000	0.000	0.000	0.000
70	C	70	LYS	1	0.857	0.909	87.864	0.011	0.011	0.000	0.000	0.000	0.000
71	C	71	TYR	0	0.015	-0.009	91.490	0.000	0.000	0.000	0.000	0.000	0.000
72	C	72	SER	0	0.034	0.008	93.800	0.000	0.000	0.000	0.000	0.000	0.000
73	C	73	SER	0	0.005	0.003	97.546	0.000	0.000	0.000	0.000	0.000	0.000
74	C	74	THR	0	-0.004	-0.010	100.143	0.000	0.000	0.000	0.000	0.000	0.000
75	C	75	SER	0	-0.055	-0.012	96.426	0.000	0.000	0.000	0.000	0.000	0.000
76	C	76	LEU	0	0.051	0.018	98.405	0.000	0.000	0.000	0.000	0.000	0.000
77	C	77	PRO	0	0.021	-0.003	97.961	0.000	0.000	0.000	0.000	0.000	0.000
78	C	78	LYS	1	0.819	0.891	94.277	0.006	0.006	0.000	0.000	0.000	0.000
79	C	79	GLN	0	-0.005	0.031	94.554	0.000	0.000	0.000	0.000	0.000	0.000
80	C	80	VAL	0	0.039	0.010	89.005	0.000	0.000	0.000	0.000	0.000	0.000
81	C	81	LEU	0	-0.093	-0.049	90.001	0.000	0.000	0.000	0.000	0.000	0.000
82	C	82	TRP	0	-0.011	-0.030	80.012	0.000	0.000	0.000	0.000	0.000	0.000
83	C	83	THR	0	0.045	0.017	84.035	0.000	0.000	0.000	0.000	0.000	0.000
84	C	84	SER	0	-0.041	-0.020	77.864	-0.001	-0.001	0.000	0.000	0.000	0.000
85	C	85	PRO	0	0.021	0.032	76.639	0.000	0.000	0.000	0.000	0.000	0.000
86	C	86	VAL	0	-0.030	-0.017	73.602	0.000	0.000	0.000	0.000	0.000	0.000
87	C	87	HIS	0	0.054	0.005	70.990	0.000	0.000	0.000	0.000	0.000	0.000
88	C	88	PRO	0	0.059	0.032	66.904	0.000	0.000	0.000	0.000	0.000	0.000
89	C	89	GLN	0	-0.034	-0.004	65.905	-0.001	-0.001	0.000	0.000	0.000	0.000
90	C	90	ILE	0	-0.015	0.007	70.148	0.000	0.000	0.000	0.000	0.000	0.000
91	C	91	ILE	0	0.031	0.014	71.883	-0.001	-0.001	0.000	0.000	0.000	0.000
92	C	92	ARG	1	0.838	0.928	74.153	0.016	0.016	0.000	0.000	0.000	0.000
93	C	93	ASN	0	0.034	0.017	75.936	0.000	0.000	0.000	0.000	0.000	0.000
94	C	94	HIS	1	0.816	0.885	71.496	0.019	0.019	0.000	0.000	0.000	0.000
95	C	95	VAL	0	0.021	0.002	76.641	0.000	0.000	0.000	0.000	0.000	0.000
96	C	96	THR	0	-0.056	-0.038	75.567	0.000	0.000	0.000	0.000	0.000	0.000
97	C	97	VAL	0	-0.008	0.001	75.567	0.000	0.000	0.000	0.000	0.000	0.000
98	C	98	VAL	0	-0.033	-0.003	78.323	0.000	0.000	0.000	0.000	0.000	0.000
99	C	99	ASP	-1	-0.838	-0.894	74.364	-0.018	-0.018	0.000	0.000	0.000	0.000
100	C	100	ALA	0	0.021	0.007	77.259	0.000	0.000	0.000	0.000	0.000	0.000
101	C	101	PRO	0	-0.039	-0.027	72.064	0.000	0.000	0.000	0.000	0.000	0.000
102	C	102	GLY	0	0.013	0.030	73.830	0.000	0.000	0.000	0.000	0.000	0.000
103	C	103	GLN	0	-0.036	-0.026	69.041	-0.001	-0.001	0.000	0.000	0.000	0.000
104	C	104	PRO	0	0.030	0.023	67.527	0.001	0.001	0.000	0.000	0.000	0.000
105	C	105	THR	0	-0.034	-0.034	70.246	0.000	0.000	0.000	0.000	0.000	0.000
106	C	106	LEU	0	0.042	0.019	63.998	0.000	0.000	0.000	0.000	0.000	0.000
107	C	107	LEU	0	0.010	0.011	65.739	-0.001	-0.001	0.000	0.000	0.000	0.000
108	C	108	ALA	0	0.015	0.037	66.102	0.000	0.000	0.000	0.000	0.000	0.000
109	C	109	TYR	0	0.017	0.002	60.796	0.000	0.000	0.000	0.000	0.000	0.000
110	C	110	ALA	0	0.014	0.005	61.591	-0.001	-0.001	0.000	0.000	0.000	0.000
111	C	111	THR	0	-0.015	-0.044	61.030	0.000	0.000	0.000	0.000	0.000	0.000
112	C	112	GLY	0	0.032	0.027	62.517	0.000	0.000	0.000	0.000	0.000	0.000
113	C	113	PHE	0	-0.024	-0.003	57.015	0.000	0.000	0.000	0.000	0.000	0.000
114	C	114	PHE	0	-0.014	-0.009	55.817	-0.001	-0.001	0.000	0.000	0.000	0.000
115	C	115	LYS	1	0.937	0.985	59.524	0.016	0.016	0.000	0.000	0.000	0.000
116	C	116	TYR	0	-0.016	-0.019	59.378	0.001	0.001	0.000	0.000	0.000	0.000
117	C	117	TRP	0	0.043	0.019	61.829	-0.001	-0.001	0.000	0.000	0.000	0.000
118	C	118	ARG	1	0.800	0.885	61.548	0.013	0.013	0.000	0.000	0.000	0.000
119	C	119	GLY	0	0.089	0.050	65.252	-0.001	-0.001	0.000	0.000	0.000	0.000
120	C	120	GLY	0	-0.015	-0.023	66.923	0.000	0.000	0.000	0.000	0.000	0.000
121	C	121	LEU	0	-0.028	-0.019	69.211	-0.001	-0.001	0.000	0.000	0.000	0.000
122	C	122	VAL	0	0.001	0.010	71.039	0.001	0.001	0.000	0.000	0.000	0.000
123	C	123	TYR	0	0.047	0.008	73.528	0.000	0.000	0.000	0.000	0.000	0.000
124	C	124	THR	0	-0.008	0.002	76.700	0.000	0.000	0.000	0.000	0.000	0.000
125	C	125	PHE	0	-0.013	0.005	79.014	0.000	0.000	0.000	0.000	0.000	0.000
126	C	126	ARG	1	0.815	0.861	77.428	0.014	0.014	0.000	0.000	0.000	0.000
127	C	127	PHE	0	0.009	-0.008	84.206	0.000	0.000	0.000	0.000	0.000	0.000
128	C	128	VAL	0	-0.004	-0.004	87.135	0.000	0.000	0.000	0.000	0.000	0.000
129	C	129	LYS	1	0.791	0.895	89.543	0.010	0.010	0.000	0.000	0.000	0.000
130	C	130	THR	0	0.031	-0.003	92.356	0.000	0.000	0.000	0.000	0.000	0.000
131	C	131	ASN	0	-0.020	-0.036	93.833	0.000	0.000	0.000	0.000	0.000	0.000
132	C	132	TYR	0	-0.013	-0.002	96.435	0.000	0.000	0.000	0.000	0.000	0.000
133	C	133	HIS	0	-0.017	0.002	95.994	0.000	0.000	0.000	0.000	0.000	0.000
134	C	134	SER	0	0.021	0.007	97.110	0.000	0.000	0.000	0.000	0.000	0.000
135	C	135	GLY	0	-0.019	-0.006	96.530	0.000	0.000	0.000	0.000	0.000	0.000
136	C	136	ARG	1	0.851	0.937	94.372	0.007	0.007	0.000	0.000	0.000	0.000
137	C	137	VAL	0	0.036	0.024	89.659	0.000	0.000	0.000	0.000	0.000	0.000
138	C	138	GLN	0	-0.011	-0.002	89.396	0.000	0.000	0.000	0.000	0.000	0.000
139	C	139	ILE	0	0.010	0.015	83.079	0.000	0.000	0.000	0.000	0.000	0.000
140	C	140	THR	0	-0.010	-0.029	84.653	0.000	0.000	0.000	0.000	0.000	0.000
141	C	141	PHE	0	0.016	0.003	76.607	0.000	0.000	0.000	0.000	0.000	0.000
142	C	142	HIS	0	0.057	0.042	81.816	0.000	0.000	0.000	0.000	0.000	0.000
143	C	143	PRO	0	0.004	0.003	77.980	0.000	0.000	0.000	0.000	0.000	0.000
144	C	144	PHE	0	-0.052	-0.053	74.683	0.000	0.000	0.000	0.000	0.000	0.000
145	C	145	VAL	0	0.008	0.010	79.263	0.000	0.000	0.000	0.000	0.000	0.000
146	C	146	GLY	0	-0.007	0.005	81.105	0.000	0.000	0.000	0.000	0.000	0.000
147	C	147	TYR	0	-0.077	-0.077	82.245	0.000	0.000	0.000	0.000	0.000	0.000
148	C	148	ASP	-1	-0.889	-0.959	84.838	-0.009	-0.009	0.000	0.000	0.000	0.000
149	C	149	ASP	-1	-0.808	-0.902	84.302	-0.008	-0.008	0.000	0.000	0.000	0.000
150	C	150	VAL	0	-0.076	-0.031	85.329	0.000	0.000	0.000	0.000	0.000	0.000
151	C	151	MET	0	-0.054	-0.033	88.176	0.000	0.000	0.000	0.000	0.000	0.000
152	C	152	ASP	-1	-0.799	-0.888	91.633	-0.006	-0.006	0.000	0.000	0.000	0.000
153	C	153	SER	0	-0.046	-0.057	94.968	0.000	0.000	0.000	0.000	0.000	0.000
154	C	154	ASP	-1	-0.928	-0.934	97.311	-0.007	-0.007	0.000	0.000	0.000	0.000
155	C	155	GLY	0	-0.007	0.002	94.306	0.000	0.000	0.000	0.000	0.000	0.000
156	C	156	LYS	1	0.804	0.897	94.535	0.007	0.007	0.000	0.000	0.000	0.000
157	C	157	ILE	0	-0.013	0.002	88.273	0.000	0.000	0.000	0.000	0.000	0.000
158	C	158	VAL	0	-0.002	-0.003	91.005	0.000	0.000	0.000	0.000	0.000	0.000
159	C	159	ARG	1	0.916	0.961	89.356	0.005	0.005	0.000	0.000	0.000	0.000
160	C	160	ASP	-1	-0.700	-0.832	89.105	-0.006	-0.006	0.000	0.000	0.000	0.000
161	C	161	GLU	-1	-0.928	-0.983	89.546	-0.006	-0.006	0.000	0.000	0.000	0.000
162	C	162	TYR	0	-0.046	-0.019	87.137	0.000	0.000	0.000	0.000	0.000	0.000
163	C	163	VAL	0	-0.018	0.006	84.309	0.000	0.000	0.000	0.000	0.000	0.000
164	C	164	TYR	0	0.007	0.009	79.697	0.000	0.000	0.000	0.000	0.000	0.000
165	C	165	ARG	1	0.843	0.892	83.511	0.006	0.006	0.000	0.000	0.000	0.000
166	C	166	VAL	0	0.004	0.013	82.923	0.000	0.000	0.000	0.000	0.000	0.000
167	C	167	VAL	0	-0.005	-0.005	86.239	0.000	0.000	0.000	0.000	0.000	0.000
168	C	168	VAL	0	-0.008	-0.005	86.954	0.000	0.000	0.000	0.000	0.000	0.000
169	C	169	ASP	-1	-0.779	-0.872	90.104	-0.007	-0.007	0.000	0.000	0.000	0.000
170	C	170	LEU	0	-0.018	0.004	89.311	0.000	0.000	0.000	0.000	0.000	0.000
171	C	171	ARG	1	0.877	0.903	93.068	0.008	0.008	0.000	0.000	0.000	0.000
172	C	172	ASP	-1	-0.802	-0.895	92.818	-0.009	-0.009	0.000	0.000	0.000	0.000
173	C	173	GLN	0	-0.060	-0.031	88.754	0.000	0.000	0.000	0.000	0.000	0.000
174	C	174	THR	0	0.018	0.009	87.195	0.000	0.000	0.000	0.000	0.000	0.000
175	C	175	GLU	-1	-0.844	-0.886	80.252	-0.013	-0.013	0.000	0.000	0.000	0.000
176	C	176	ALA	0	0.001	0.008	83.380	0.000	0.000	0.000	0.000	0.000	0.000
177	C	177	THR	0	-0.007	-0.022	76.892	-0.001	-0.001	0.000	0.000	0.000	0.000
178	C	178	LEU	0	-0.017	0.002	78.234	0.000	0.000	0.000	0.000	0.000	0.000
179	C	179	VAL	0	0.033	0.009	72.108	-0.001	-0.001	0.000	0.000	0.000	0.000
180	C	180	VAL	0	-0.015	0.007	74.938	0.001	0.001	0.000	0.000	0.000	0.000
181	C	181	PRO	0	0.040	0.021	72.294	-0.001	-0.001	0.000	0.000	0.000	0.000
182	C	182	PHE	0	-0.007	0.009	67.470	0.000	0.000	0.000	0.000	0.000	0.000
183	C	183	THR	0	-0.017	-0.012	70.919	0.001	0.001	0.000	0.000	0.000	0.000
184	C	184	SER	0	0.016	-0.017	69.024	0.000	0.000	0.000	0.000	0.000	0.000
185	C	185	LEU	0	-0.009	0.010	71.219	0.000	0.000	0.000	0.000	0.000	0.000
186	C	186	THR	0	-0.026	-0.018	66.528	0.000	0.000	0.000	0.000	0.000	0.000
187	C	187	PRO	0	0.007	-0.003	62.927	0.000	0.000	0.000	0.000	0.000	0.000
188	C	188	TYR	0	-0.031	-0.025	58.871	0.000	0.000	0.000	0.000	0.000	0.000
189	C	189	LYS	1	0.844	0.948	64.771	0.011	0.011	0.000	0.000	0.000	0.000
190	C	190	VAL	0	-0.026	-0.020	65.103	-0.001	-0.001	0.000	0.000	0.000	0.000
191	C	191	CYS	0	-0.026	-0.016	63.516	0.001	0.001	0.000	0.000	0.000	0.000
192	C	192	ALA	0	-0.010	-0.017	66.647	0.000	0.000	0.000	0.000	0.000	0.000
193	C	193	ASP	-1	-0.833	-0.903	67.019	-0.018	-0.018	0.000	0.000	0.000	0.000
194	C	194	VAL	0	-0.024	-0.002	68.885	0.001	0.001	0.000	0.000	0.000	0.000
195	C	195	PHE	0	-0.044	-0.026	70.972	0.000	0.000	0.000	0.000	0.000	0.000
196	C	196	ASN	0	-0.011	-0.015	73.157	0.000	0.000	0.000	0.000	0.000	0.000
197	C	197	SER	0	-0.008	-0.023	74.869	0.000	0.000	0.000	0.000	0.000	0.000
198	C	198	ALA	0	-0.034	-0.016	77.609	0.000	0.000	0.000	0.000	0.000	0.000
199	C	199	ASN	0	0.004	0.001	77.223	0.000	0.000	0.000	0.000	0.000	0.000
200	C	200	ARG	1	0.969	0.979	68.359	0.014	0.014	0.000	0.000	0.000	0.000
201	C	201	PRO	0	-0.005	-0.009	73.778	0.000	0.000	0.000	0.000	0.000	0.000
202	C	202	LYS	1	0.883	0.953	74.167	0.013	0.013	0.000	0.000	0.000	0.000
203	C	203	TYR	0	0.027	0.012	70.364	0.000	0.000	0.000	0.000	0.000	0.000
204	C	204	ASN	0	-0.058	-0.050	74.761	0.000	0.000	0.000	0.000	0.000	0.000
205	C	205	TYR	0	0.015	0.020	69.643	0.001	0.001	0.000	0.000	0.000	0.000
206	C	206	GLU	-1	-0.788	-0.858	74.112	-0.014	-0.014	0.000	0.000	0.000	0.000
207	C	207	PRO	0	0.043	0.018	74.330	0.000	0.000	0.000	0.000	0.000	0.000
208	C	208	ARG	1	0.871	0.924	70.684	0.014	0.014	0.000	0.000	0.000	0.000
209	C	209	ASP	-1	-0.786	-0.856	76.073	-0.011	-0.011	0.000	0.000	0.000	0.000
210	C	210	PHE	0	-0.038	-0.027	73.879	0.000	0.000	0.000	0.000	0.000	0.000
211	C	211	LYS	1	0.908	0.961	80.013	0.010	0.010	0.000	0.000	0.000	0.000
212	C	212	VAL	0	0.032	0.019	82.249	0.000	0.000	0.000	0.000	0.000	0.000
213	C	213	TYR	0	-0.035	0.014	75.152	-0.001	-0.001	0.000	0.000	0.000	0.000
214	C	214	ASP	-1	-0.788	-0.875	78.876	-0.008	-0.008	0.000	0.000	0.000	0.000
215	C	215	ASN	0	0.003	0.004	75.640	-0.001	-0.001	0.000	0.000	0.000	0.000
216	C	216	THR	0	-0.077	-0.045	74.813	0.000	0.000	0.000	0.000	0.000	0.000
217	C	217	THR	0	-0.005	-0.020	75.266	0.000	0.000	0.000	0.000	0.000	0.000
218	C	218	ASP	-1	-0.853	-0.939	73.717	-0.009	-0.009	0.000	0.000	0.000	0.000
219	C	219	GLN	0	-0.062	-0.039	69.278	-0.001	-0.001	0.000	0.000	0.000	0.000
220	C	220	PHE	0	-0.037	-0.018	68.586	-0.001	-0.001	0.000	0.000	0.000	0.000
221	C	221	PHE	0	-0.022	-0.004	70.901	-0.001	-0.001	0.000	0.000	0.000	0.000
222	C	222	THR	0	0.021	0.005	72.031	0.000	0.000	0.000	0.000	0.000	0.000
223	C	223	GLY	0	0.009	0.014	74.463	0.001	0.001	0.000	0.000	0.000	0.000
224	C	224	THR	0	-0.008	-0.014	78.049	-0.001	-0.001	0.000	0.000	0.000	0.000
225	C	225	LEU	0	-0.044	-0.004	78.512	0.000	0.000	0.000	0.000	0.000	0.000
226	C	226	CYS	0	0.000	-0.002	81.222	0.000	0.000	0.000	0.000	0.000	0.000
227	C	227	VAL	0	-0.001	0.003	84.931	0.000	0.000	0.000	0.000	0.000	0.000
228	C	228	SER	0	0.055	0.018	87.498	0.000	0.000	0.000	0.000	0.000	0.000
229	C	229	ALA	0	0.011	0.011	91.277	0.000	0.000	0.000	0.000	0.000	0.000
230	C	230	LEU	0	-0.053	-0.027	93.600	0.000	0.000	0.000	0.000	0.000	0.000
231	C	231	THR	0	-0.030	-0.024	96.645	0.000	0.000	0.000	0.000	0.000	0.000
232	C	232	PRO	0	0.049	0.052	97.578	0.000	0.000	0.000	0.000	0.000	0.000
233	C	233	LEU	0	-0.037	-0.010	94.697	0.000	0.000	0.000	0.000	0.000	0.000
234	C	234	VAL	0	-0.005	-0.003	98.242	0.000	0.000	0.000	0.000	0.000	0.000
235	C	235	SER	0	0.006	-0.009	100.058	0.000	0.000	0.000	0.000	0.000	0.000
236	C	236	SER	0	0.022	0.017	102.133	0.000	0.000	0.000	0.000	0.000	0.000
237	C	237	SER	0	0.038	0.008	104.115	0.000	0.000	0.000	0.000	0.000	0.000
238	C	238	ALA	0	-0.016	0.002	105.161	0.000	0.000	0.000	0.000	0.000	0.000
239	C	239	VAL	0	-0.033	-0.022	103.454	0.000	0.000	0.000	0.000	0.000	0.000
240	C	240	VAL	0	-0.025	-0.002	99.324	0.000	0.000	0.000	0.000	0.000	0.000
241	C	241	SER	0	0.031	0.016	97.130	0.000	0.000	0.000	0.000	0.000	0.000
242	C	242	SER	0	0.041	0.036	99.402	0.000	0.000	0.000	0.000	0.000	0.000
243	C	243	THR	0	-0.012	-0.018	95.087	0.000	0.000	0.000	0.000	0.000	0.000
244	C	244	ILE	0	-0.013	0.013	91.330	0.000	0.000	0.000	0.000	0.000	0.000
245	C	245	ASP	-1	-0.767	-0.866	88.085	-0.011	-0.011	0.000	0.000	0.000	0.000
246	C	246	VAL	0	-0.021	-0.007	85.668	0.000	0.000	0.000	0.000	0.000	0.000
247	C	247	LEU	0	-0.001	-0.001	81.968	0.000	0.000	0.000	0.000	0.000	0.000
248	C	248	VAL	0	0.017	0.004	79.368	0.000	0.000	0.000	0.000	0.000	0.000
249	C	249	GLU	-1	-0.850	-0.914	75.454	-0.015	-0.015	0.000	0.000	0.000	0.000
250	C	250	VAL	0	0.002	-0.001	72.196	0.001	0.001	0.000	0.000	0.000	0.000
251	C	251	LYS	1	0.861	0.923	69.683	0.014	0.014	0.000	0.000	0.000	0.000
252	C	252	ALA	0	0.031	0.013	65.932	0.001	0.001	0.000	0.000	0.000	0.000
253	C	253	SER	0	-0.044	-0.033	67.973	0.000	0.000	0.000	0.000	0.000	0.000
254	C	254	ASP	-1	-0.856	-0.929	65.149	-0.015	-0.015	0.000	0.000	0.000	0.000
255	C	255	ASP	-1	-0.865	-0.909	63.668	-0.012	-0.012	0.000	0.000	0.000	0.000
256	C	256	PHE	0	-0.094	-0.031	63.856	0.000	0.000	0.000	0.000	0.000	0.000
257	C	257	GLU	-1	-0.786	-0.865	59.101	-0.015	-0.015	0.000	0.000	0.000	0.000
258	C	258	VAL	0	-0.023	-0.020	58.783	0.001	0.001	0.000	0.000	0.000	0.000
259	C	259	ALA	0	0.007	0.002	57.062	-0.001	-0.001	0.000	0.000	0.000	0.000
260	C	260	VAL	0	-0.029	-0.026	55.427	0.000	0.000	0.000	0.000	0.000	0.000
261	C	261	PRO	0	0.047	0.041	53.031	0.000	0.000	0.000	0.000	0.000	0.000
262	C	262	ASN	0	-0.063	-0.037	54.513	0.000	0.000	0.000	0.000	0.000	0.000
263	C	263	THR	0	0.006	-0.013	56.160	-0.001	-0.001	0.000	0.000	0.000	0.000
264	C	264	PRO	0	-0.018	0.002	57.563	0.001	0.001	0.000	0.000	0.000	0.000
265	C	265	LEU	0	-0.037	-0.006	60.613	0.000	0.000	0.000	0.000	0.000	0.000
266	C	266	TRP	0	-0.045	-0.033	63.400	0.000	0.000	0.000	0.000	0.000	0.000
267	C	267	LEU	0	-0.006	-0.001	61.328	-0.001	-0.001	0.000	0.000	0.000	0.000
268	C	268	PRO	0	-0.029	-0.004	60.821	0.001	0.001	0.000	0.000	0.000	0.000
269	C	269	VAL	0	0.001	-0.017	63.259	-0.001	-0.001	0.000	0.000	0.000	0.000
270	C	270	ASP	-1	-0.907	-0.945	63.384	-0.029	-0.029	0.000	0.000	0.000	0.000
271	C	271	SER	0	-0.074	-0.038	66.207	0.001	0.001	0.000	0.000	0.000	0.000
272	C	272	LEU	0	0.035	0.008	69.543	0.000	0.000	0.000	0.000	0.000	0.000
273	C	273	THR	0	-0.007	0.010	72.250	0.000	0.000	0.000	0.000	0.000	0.000
274	C	274	GLU	-1	-0.815	-0.918	75.205	-0.017	-0.017	0.000	0.000	0.000	0.000
275	C	275	ARG	1	0.910	0.967	74.058	0.019	0.019	0.000	0.000	0.000	0.000
276	C	276	PRO	0	-0.005	0.001	76.834	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:1:SER)