FMO DATABASE

FMODB ID: YZ912

Calculation Name: 5MSM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5MSM

Chain ID: A

ChEMBL ID:

UniProt ID: P49956

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	379
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5655595.00718
FMO2-HF: Nuclear repulsion	5501639.655252
FMO2-HF: Total energy	-153955.351928
FMO2-MP2: Total energy	-154404.295142

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-30.795	-29.177	26.849	-13.658	-14.807	-0.067

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.075 / q_NPA : -0.057

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	4	ASN	0	-0.003	-0.003	3.774	-0.317	1.548	-0.021	-0.820	-1.024	0.000
4	A	5	LEU	0	-0.031	-0.023	5.925	-0.314	-0.314	0.000	0.000	0.000	0.000
5	A	6	HIS	0	-0.025	-0.015	8.461	-0.138	-0.138	0.000	0.000	0.000	0.000
6	A	7	SER	0	0.002	-0.011	12.037	0.007	0.007	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.002	0.023	15.370	-0.016	-0.016	0.000	0.000	0.000	0.000
8	A	9	PRO	0	-0.015	-0.015	18.842	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.932	-0.964	21.742	0.078	0.078	0.000	0.000	0.000	0.000
10	A	11	TYR	0	-0.067	-0.041	17.618	0.005	0.005	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.771	-0.873	22.943	0.120	0.120	0.000	0.000	0.000	0.000
12	A	13	PRO	0	-0.002	0.000	25.179	0.009	0.009	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.082	-0.056	27.353	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	15	TYR	0	-0.013	0.004	23.906	0.008	0.008	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.840	0.902	25.748	-0.120	-0.120	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.025	0.020	21.549	0.006	0.006	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.003	-0.013	25.696	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.030	-0.014	27.235	0.004	0.004	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.027	0.017	26.591	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	21	THR	0	0.009	0.001	28.648	0.007	0.007	0.000	0.000	0.000	0.000
21	A	22	PRO	0	0.035	-0.006	30.753	0.002	0.002	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.778	-0.873	31.759	0.099	0.099	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.000	0.006	32.403	0.000	0.000	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.052	-0.030	26.295	0.005	0.005	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.936	-0.968	30.298	0.135	0.135	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.011	0.007	32.562	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.068	-0.035	28.533	0.000	0.000	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.096	-0.053	26.209	0.006	0.006	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.787	-0.865	30.976	0.108	0.108	0.000	0.000	0.000	0.000
30	A	31	PRO	0	-0.044	-0.017	33.330	0.001	0.001	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.070	0.026	30.492	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.102	-0.054	33.578	0.002	0.002	0.000	0.000	0.000	0.000
33	A	34	ASN	0	0.007	0.008	35.481	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	35	HIS	0	-0.067	-0.017	36.188	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	36	GLN	0	-0.005	-0.025	37.466	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.041	-0.012	33.970	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.863	0.921	37.599	-0.075	-0.075	0.000	0.000	0.000	0.000
38	A	39	PHE	0	0.018	0.010	33.104	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.813	0.909	39.204	-0.068	-0.068	0.000	0.000	0.000	0.000
40	A	41	SER	0	-0.017	-0.041	42.491	0.000	0.000	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.014	0.015	44.566	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.812	-0.902	46.672	0.050	0.050	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.940	0.953	43.760	-0.058	-0.058	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.886	-0.917	42.974	0.052	0.052	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.775	0.869	44.785	-0.048	-0.048	0.000	0.000	0.000	0.000
46	A	47	SER	0	-0.024	-0.002	45.356	0.000	0.000	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.870	-0.946	42.259	0.067	0.067	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.003	0.021	38.233	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.037	-0.020	39.989	0.001	0.001	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.002	0.000	34.530	0.001	0.001	0.000	0.000	0.000	0.000
51	A	52	CYS	0	-0.037	-0.012	38.749	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	53	SER	0	0.104	0.060	39.291	0.002	0.002	0.000	0.000	0.000	0.000
53	A	54	HIS	0	0.003	-0.022	40.820	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.929	-0.986	43.283	0.071	0.071	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.841	0.923	39.828	-0.089	-0.089	0.000	0.000	0.000	0.000
56	A	57	THR	0	0.004	-0.031	41.698	0.002	0.002	0.000	0.000	0.000	0.000
57	A	58	TRP	0	-0.018	-0.014	37.222	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.026	-0.012	39.291	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	60	LEU	0	0.027	0.016	33.699	0.005	0.005	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.817	0.907	35.029	-0.078	-0.078	0.000	0.000	0.000	0.000
61	A	62	GLN	0	0.011	0.028	32.403	0.008	0.008	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.790	0.860	30.459	-0.096	-0.096	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.976	0.972	29.215	-0.069	-0.069	0.000	0.000	0.000	0.000
64	A	65	HIS	0	-0.020	-0.006	22.492	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	66	SER	0	0.033	0.009	25.234	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.044	-0.004	20.399	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	68	THR	0	0.030	0.008	17.175	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.023	-0.010	17.901	0.011	0.011	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.001	0.003	14.082	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.011	0.005	15.865	0.031	0.031	0.000	0.000	0.000	0.000
71	A	72	MET	0	-0.009	-0.015	10.889	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.916	0.966	14.573	-0.277	-0.277	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.851	-0.926	11.815	0.654	0.654	0.000	0.000	0.000	0.000
74	A	75	PHE	0	-0.105	-0.058	12.206	-0.076	-0.076	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.045	0.023	13.046	0.043	0.043	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.035	-0.010	11.960	-0.035	-0.035	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.910	-0.947	15.220	0.094	0.094	0.000	0.000	0.000	0.000
78	A	79	GLN	0	-0.075	-0.041	17.035	-0.041	-0.041	0.000	0.000	0.000	0.000
79	A	80	PRO	0	0.005	-0.007	13.325	0.030	0.030	0.000	0.000	0.000	0.000
80	A	81	ILE	0	0.018	0.015	9.692	-0.030	-0.030	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.058	-0.021	10.004	-0.034	-0.034	0.000	0.000	0.000	0.000
82	A	83	PHE	0	-0.044	-0.030	5.739	0.031	0.031	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.912	-0.945	10.421	-0.528	-0.528	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.882	-0.941	6.201	-1.006	-1.006	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.038	-0.029	9.120	0.056	0.056	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.081	-0.032	8.812	0.134	0.134	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.001	-0.019	8.867	-0.243	-0.243	0.000	0.000	0.000	0.000
88	A	89	PHE	0	-0.035	-0.017	7.760	-0.458	-0.458	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.007	0.007	7.502	0.125	0.125	0.000	0.000	0.000	0.000
90	A	91	LEU	0	0.037	0.023	2.328	-1.221	-0.693	2.242	-0.982	-1.789	0.000
91	A	92	SER	0	-0.010	0.013	1.973	-5.748	-7.491	7.799	-3.003	-3.052	-0.021
92	A	93	LYS	1	0.974	0.980	1.737	-11.831	-15.136	11.319	-4.906	-3.108	-0.042
93	A	94	PRO	0	0.049	0.034	2.117	-7.512	-5.301	4.946	-3.298	-3.858	-0.012
94	A	95	TYR	0	-0.037	-0.024	2.712	-3.135	-1.240	0.565	-0.630	-1.829	0.008
95	A	96	MET	0	-0.028	-0.002	4.801	0.050	0.217	-0.001	-0.019	-0.147	0.000
96	A	97	ASP	-1	-0.771	-0.865	6.439	0.658	0.658	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.017	-0.001	8.598	-0.055	-0.055	0.000	0.000	0.000	0.000
98	A	99	VAL	0	0.006	-0.006	10.895	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.002	-0.006	13.685	0.000	0.000	0.000	0.000	0.000	0.000
100	A	101	PHE	0	-0.028	-0.013	15.542	-0.031	-0.031	0.000	0.000	0.000	0.000
101	A	102	ALA	0	0.025	0.006	18.927	-0.027	-0.027	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.911	0.959	19.191	-0.100	-0.100	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.019	0.004	20.984	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.879	-0.946	22.790	0.102	0.102	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.020	-0.027	25.425	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.913	-0.926	24.611	0.166	0.166	0.000	0.000	0.000	0.000
107	A	108	PHE	0	-0.024	-0.031	27.876	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.800	-0.864	30.134	0.104	0.104	0.000	0.000	0.000	0.000
109	A	110	THR	0	0.012	0.002	32.063	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.924	0.959	34.232	-0.072	-0.072	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.864	-0.920	37.169	0.085	0.085	0.000	0.000	0.000	0.000
112	A	113	THR	0	-0.067	-0.043	39.915	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	114	HIS	0	-0.032	-0.004	43.201	0.000	0.000	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.051	0.033	46.769	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.857	-0.929	47.520	0.048	0.048	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.008	0.004	50.523	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	ASN	0	-0.056	-0.023	52.188	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.004	-0.014	54.053	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	120	ASN	0	-0.025	-0.004	57.071	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.009	-0.002	59.022	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	122	VAL	0	0.009	0.008	59.736	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	123	PRO	0	-0.020	0.008	62.726	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	ILE	0	0.008	-0.006	65.586	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.004	0.013	68.111	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	126	ASN	0	-0.003	0.000	70.693	0.001	0.001	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.023	-0.014	73.779	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.905	-0.905	75.009	0.023	0.023	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.042	-0.041	76.602	0.001	0.001	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.821	-0.899	78.058	0.023	0.023	0.000	0.000	0.000	0.000
130	A	131	PHE	0	0.004	-0.006	69.151	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.030	-0.042	73.495	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.828	-0.895	74.080	0.024	0.024	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.967	0.977	69.826	-0.027	-0.027	0.000	0.000	0.000	0.000
134	A	135	ILE	0	-0.028	-0.002	69.215	0.001	0.001	0.000	0.000	0.000	0.000
135	A	136	MET	0	0.002	-0.006	69.583	0.001	0.001	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.786	0.899	71.942	-0.024	-0.024	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.839	0.921	64.573	-0.032	-0.032	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.001	-0.007	63.688	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.018	0.004	61.656	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	THR	0	0.047	0.019	64.080	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.813	0.880	57.391	-0.041	-0.041	0.000	0.000	0.000	0.000
142	A	143	VAL	0	0.022	0.012	62.892	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.006	0.011	57.246	0.001	0.001	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.022	0.012	60.397	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	146	THR	0	-0.018	-0.030	57.271	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	LEU	0	0.064	0.038	55.585	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.796	-0.904	53.291	0.048	0.048	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.820	-0.890	52.820	0.044	0.044	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.030	-0.016	53.667	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.032	0.006	50.611	0.001	0.001	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.774	-0.875	46.767	0.069	0.069	0.000	0.000	0.000	0.000
152	A	153	ASN	0	-0.048	-0.018	48.759	0.003	0.003	0.000	0.000	0.000	0.000
153	A	154	SER	0	0.017	-0.018	49.712	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	155	PRO	0	-0.050	-0.011	46.262	0.003	0.003	0.000	0.000	0.000	0.000
155	A	156	CYS	0	-0.026	-0.019	46.236	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	157	SER	0	0.005	-0.005	44.521	0.000	0.000	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.034	0.013	46.235	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	159	LEU	0	0.036	0.013	47.346	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.778	-0.838	45.808	0.066	0.066	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.022	-0.011	49.820	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	162	ILE	0	-0.002	-0.005	52.008	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	163	SER	0	0.005	0.017	52.882	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.791	0.869	51.169	-0.054	-0.054	0.000	0.000	0.000	0.000
164	A	165	TRP	0	0.002	0.010	55.677	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	166	HIS	0	0.088	0.039	57.927	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.917	0.977	57.450	-0.043	-0.043	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.090	-0.057	58.456	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	169	GLY	0	-0.005	0.014	61.435	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.010	-0.010	61.657	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.013	-0.024	62.685	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	VAL	0	-0.002	-0.018	64.186	0.001	0.001	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.925	0.966	66.065	-0.029	-0.029	0.000	0.000	0.000	0.000
173	A	174	ASP	-1	-0.863	-0.939	69.110	0.029	0.029	0.000	0.000	0.000	0.000
174	A	175	GLY	0	-0.004	0.005	66.542	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	VAL	0	-0.070	-0.040	65.143	0.001	0.001	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.016	0.009	59.045	0.000	0.000	0.000	0.000	0.000	0.000
177	A	178	CYS	0	-0.066	-0.033	63.591	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	179	ILE	0	0.031	0.015	60.834	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.011	0.029	65.167	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.008	-0.027	67.460	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	GLN	0	0.005	-0.020	67.048	0.001	0.001	0.000	0.000	0.000	0.000
182	A	183	ASP	-1	-0.907	-0.950	70.198	0.026	0.026	0.000	0.000	0.000	0.000
183	A	184	PHE	0	0.014	0.006	71.818	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.027	0.029	66.787	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	PHE	0	-0.007	-0.018	70.941	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.941	0.969	73.007	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.053	0.016	72.416	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.031	-0.007	70.758	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	HIS	0	0.019	0.018	73.405	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	VAL	0	0.024	0.005	76.965	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	LEU	0	0.036	0.043	71.652	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.045	-0.035	73.180	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	MET	0	-0.061	-0.037	76.647	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	195	SER	0	0.034	0.006	78.647	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.015	0.013	76.086	0.000	0.000	0.000	0.000	0.000	0.000
196	A	197	MET	0	-0.061	-0.027	76.988	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	ALA	0	-0.039	-0.001	80.613	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.838	-0.924	80.488	0.023	0.023	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.106	-0.044	80.954	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	LEU	0	0.008	0.008	75.626	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.785	-0.885	72.811	0.031	0.031	0.000	0.000	0.000	0.000
202	A	203	LEU	0	-0.030	-0.031	72.759	0.001	0.001	0.000	0.000	0.000	0.000
203	A	204	GLN	0	-0.101	-0.071	69.120	0.002	0.002	0.000	0.000	0.000	0.000
204	A	205	HIS	0	-0.037	-0.022	67.237	0.002	0.002	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.004	0.026	69.415	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	207	ASN	0	0.048	-0.011	68.504	0.001	0.001	0.000	0.000	0.000	0.000
207	A	208	VAL	0	0.034	0.024	67.120	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.795	-0.864	70.093	0.030	0.030	0.000	0.000	0.000	0.000
209	A	210	ASP	-1	-0.819	-0.893	72.861	0.029	0.029	0.000	0.000	0.000	0.000
210	A	211	THR	0	-0.054	-0.053	72.309	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	212	HIS	0	-0.047	-0.035	73.415	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	HIS	0	0.013	0.012	75.263	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	ALA	0	-0.019	-0.020	77.934	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	215	VAL	0	-0.073	-0.038	76.336	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	216	GLY	0	-0.005	-0.010	79.402	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.794	0.918	81.035	-0.023	-0.023	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.935	-0.955	83.384	0.022	0.022	0.000	0.000	0.000	0.000
218	A	219	ILE	0	-0.095	-0.043	82.913	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.883	-0.934	84.557	0.021	0.021	0.000	0.000	0.000	0.000
220	A	221	ASP	-1	-0.891	-0.966	80.881	0.024	0.024	0.000	0.000	0.000	0.000
221	A	222	GLU	-1	-1.008	-0.993	81.272	0.021	0.021	0.000	0.000	0.000	0.000
222	A	223	PHE	0	-0.025	-0.016	82.530	0.000	0.000	0.000	0.000	0.000	0.000
223	A	224	ASN	0	0.050	0.019	78.586	0.000	0.000	0.000	0.000	0.000	0.000
224	A	225	PRO	0	-0.046	-0.018	76.100	0.001	0.001	0.000	0.000	0.000	0.000
225	A	226	TYR	0	-0.018	-0.017	74.553	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	THR	0	0.012	-0.023	71.364	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.915	0.925	70.130	-0.030	-0.030	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.827	-0.897	67.251	0.033	0.033	0.000	0.000	0.000	0.000
229	A	230	ILE	0	-0.061	-0.012	67.627	0.001	0.001	0.000	0.000	0.000	0.000
230	A	231	ILE	0	0.003	-0.007	69.368	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.849	-0.928	62.696	0.041	0.041	0.000	0.000	0.000	0.000
232	A	233	THR	0	-0.042	-0.003	64.760	0.001	0.001	0.000	0.000	0.000	0.000
233	A	234	VAL	0	-0.017	-0.020	65.458	0.001	0.001	0.000	0.000	0.000	0.000
234	A	235	LEU	0	0.001	0.009	66.521	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	ASN	0	-0.004	-0.012	61.460	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	LYS	1	0.844	0.959	61.988	-0.035	-0.035	0.000	0.000	0.000	0.000
237	A	238	PHE	0	-0.066	-0.064	63.985	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	ALA	0	-0.017	-0.010	65.034	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	240	VAL	0	-0.066	-0.048	59.676	0.001	0.001	0.000	0.000	0.000	0.000
240	A	241	GLN	0	-0.015	-0.011	59.924	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	242	GLU	-1	-0.951	-0.961	56.883	0.052	0.052	0.000	0.000	0.000	0.000
242	A	243	GLN	0	-0.013	-0.017	60.790	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-0.848	-0.898	61.437	0.042	0.042	0.000	0.000	0.000	0.000
244	A	245	ALA	0	-0.021	-0.024	62.666	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	246	GLU	-1	-0.969	-0.980	61.744	0.043	0.043	0.000	0.000	0.000	0.000
246	A	247	ASN	0	-0.023	-0.013	63.969	0.000	0.000	0.000	0.000	0.000	0.000
247	A	248	ASN	0	-0.011	0.003	59.304	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	249	THR	0	-0.006	0.021	63.351	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	250	TRP	0	-0.029	-0.045	63.340	0.001	0.001	0.000	0.000	0.000	0.000
250	A	251	ARG	1	0.916	0.967	61.424	-0.041	-0.041	0.000	0.000	0.000	0.000
251	A	252	LEU	0	-0.009	0.006	65.793	0.001	0.001	0.000	0.000	0.000	0.000
252	A	253	ARG	1	0.889	0.960	62.125	-0.039	-0.039	0.000	0.000	0.000	0.000
253	A	254	ILE	0	0.066	0.023	66.778	0.000	0.000	0.000	0.000	0.000	0.000
254	A	255	PRO	0	0.035	0.016	66.215	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	256	PHE	0	-0.039	-0.021	64.362	0.000	0.000	0.000	0.000	0.000	0.000
256	A	257	ILE	0	0.050	0.028	67.030	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	258	ALA	0	0.033	0.000	70.257	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	259	GLN	0	-0.052	-0.045	65.523	0.000	0.000	0.000	0.000	0.000	0.000
259	A	260	TRP	0	-0.022	0.004	65.977	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	TYR	0	0.011	-0.023	70.624	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	GLY	0	0.007	0.004	73.458	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	263	ILE	0	-0.004	-0.013	68.048	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	264	GLN	0	-0.020	-0.004	72.555	0.000	0.000	0.000	0.000	0.000	0.000
264	A	265	ALA	0	0.029	0.017	75.176	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	266	LEU	0	-0.039	-0.023	72.892	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	267	ARG	1	0.888	0.948	69.766	-0.028	-0.028	0.000	0.000	0.000	0.000
267	A	268	LYS	1	0.879	0.947	76.533	-0.023	-0.023	0.000	0.000	0.000	0.000
268	A	269	TYR	0	-0.004	-0.015	80.055	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	270	VAL	0	-0.023	0.009	77.711	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	271	SER	0	0.054	0.032	77.671	0.000	0.000	0.000	0.000	0.000	0.000
271	A	272	GLY	0	0.002	-0.005	78.269	0.000	0.000	0.000	0.000	0.000	0.000
272	A	273	ILE	0	-0.038	-0.012	80.796	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	274	SER	0	0.006	0.009	80.998	0.000	0.000	0.000	0.000	0.000	0.000
274	A	275	MET	0	-0.009	0.012	81.775	0.000	0.000	0.000	0.000	0.000	0.000
275	A	276	PRO	0	0.059	0.024	82.188	0.001	0.001	0.000	0.000	0.000	0.000
276	A	277	ILE	0	0.023	0.019	77.944	0.000	0.000	0.000	0.000	0.000	0.000
277	A	278	ASP	-1	-0.792	-0.888	81.283	0.020	0.020	0.000	0.000	0.000	0.000
278	A	279	GLU	-1	-0.854	-0.910	83.447	0.018	0.018	0.000	0.000	0.000	0.000
279	A	280	PHE	0	0.013	-0.026	76.926	0.000	0.000	0.000	0.000	0.000	0.000
280	A	281	LEU	0	-0.011	-0.006	77.763	0.000	0.000	0.000	0.000	0.000	0.000
281	A	282	ILE	0	0.011	0.025	81.038	0.000	0.000	0.000	0.000	0.000	0.000
282	A	283	LYS	1	0.862	0.915	83.085	-0.019	-0.019	0.000	0.000	0.000	0.000
283	A	284	TRP	0	0.006	0.006	73.584	0.000	0.000	0.000	0.000	0.000	0.000
284	A	285	LYS	1	0.900	0.936	79.167	-0.024	-0.024	0.000	0.000	0.000	0.000
285	A	286	SER	0	-0.075	-0.049	81.149	0.000	0.000	0.000	0.000	0.000	0.000
286	A	287	LEU	0	-0.062	-0.027	78.348	0.000	0.000	0.000	0.000	0.000	0.000
287	A	288	PHE	0	-0.039	-0.002	74.910	0.000	0.000	0.000	0.000	0.000	0.000
288	A	289	PRO	0	0.036	0.034	78.523	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	290	PRO	0	0.015	-0.010	81.338	0.000	0.000	0.000	0.000	0.000	0.000
290	A	291	PHE	0	0.001	-0.015	82.907	0.000	0.000	0.000	0.000	0.000	0.000
291	A	292	PHE	0	0.050	0.031	73.378	0.001	0.001	0.000	0.000	0.000	0.000
292	A	293	PRO	0	-0.036	-0.005	75.978	0.000	0.000	0.000	0.000	0.000	0.000
293	A	294	CYS	0	0.000	-0.013	74.132	0.001	0.001	0.000	0.000	0.000	0.000
294	A	295	ASP	-1	-0.914	-0.930	75.329	0.025	0.025	0.000	0.000	0.000	0.000
295	A	296	ILE	0	-0.073	-0.038	74.734	0.001	0.001	0.000	0.000	0.000	0.000
296	A	297	ASP	-1	-0.793	-0.930	72.783	0.026	0.026	0.000	0.000	0.000	0.000
297	A	298	ILE	0	-0.007	-0.008	73.220	0.001	0.001	0.000	0.000	0.000	0.000
298	A	299	ASP	-1	-0.824	-0.905	69.446	0.028	0.028	0.000	0.000	0.000	0.000
299	A	300	MET	0	-0.063	-0.010	68.685	0.001	0.001	0.000	0.000	0.000	0.000
300	A	301	LEU	0	-0.018	0.005	68.696	0.001	0.001	0.000	0.000	0.000	0.000
301	A	302	ARG	1	0.791	0.887	66.159	-0.030	-0.030	0.000	0.000	0.000	0.000
302	A	303	GLY	0	-0.019	-0.010	65.654	0.001	0.001	0.000	0.000	0.000	0.000
303	A	304	TYR	0	-0.024	-0.013	64.942	0.000	0.000	0.000	0.000	0.000	0.000
304	A	305	HIS	0	-0.009	-0.013	69.631	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	306	PHE	0	-0.011	-0.006	71.167	0.001	0.001	0.000	0.000	0.000	0.000
306	A	307	LYS	1	0.846	0.894	72.771	-0.026	-0.026	0.000	0.000	0.000	0.000
307	A	308	PRO	0	-0.019	0.003	76.394	0.000	0.000	0.000	0.000	0.000	0.000
308	A	309	THR	0	-0.013	-0.001	78.782	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	310	ASP	-1	-0.914	-0.964	78.296	0.020	0.020	0.000	0.000	0.000	0.000
310	A	311	LYS	1	0.863	0.910	79.364	-0.019	-0.019	0.000	0.000	0.000	0.000
311	A	312	THR	0	-0.057	-0.029	80.613	0.000	0.000	0.000	0.000	0.000	0.000
312	A	313	VAL	0	0.009	0.011	76.121	0.001	0.001	0.000	0.000	0.000	0.000
313	A	314	GLN	0	0.008	-0.010	76.713	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	315	TYR	0	0.012	0.017	71.318	0.001	0.001	0.000	0.000	0.000	0.000
315	A	316	ILE	0	-0.035	-0.019	69.597	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	317	ALA	0	0.030	0.029	69.036	0.001	0.001	0.000	0.000	0.000	0.000
317	A	318	LYS	1	0.915	0.947	60.279	-0.036	-0.036	0.000	0.000	0.000	0.000
318	A	319	SER	0	0.010	-0.003	64.589	0.000	0.000	0.000	0.000	0.000	0.000
319	A	320	THR	0	-0.045	-0.022	65.597	0.000	0.000	0.000	0.000	0.000	0.000
320	A	321	LEU	0	-0.028	-0.005	65.384	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	322	PRO	0	0.013	0.010	65.413	0.000	0.000	0.000	0.000	0.000	0.000
322	A	323	MET	0	0.038	0.017	60.301	0.001	0.001	0.000	0.000	0.000	0.000
323	A	324	ASP	-1	-0.788	-0.901	60.362	0.028	0.028	0.000	0.000	0.000	0.000
324	A	325	PRO	0	0.026	0.014	58.094	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	326	LYS	1	0.919	0.962	61.340	-0.023	-0.023	0.000	0.000	0.000	0.000
326	A	327	GLU	-1	-0.808	-0.902	63.698	0.021	0.021	0.000	0.000	0.000	0.000
327	A	328	ARG	1	0.803	0.894	61.596	-0.032	-0.032	0.000	0.000	0.000	0.000
328	A	329	PHE	0	0.016	-0.020	61.092	0.000	0.000	0.000	0.000	0.000	0.000
329	A	330	LYS	1	0.791	0.890	66.368	-0.022	-0.022	0.000	0.000	0.000	0.000
330	A	331	VAL	0	-0.008	-0.007	68.994	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	332	LEU	0	0.031	0.019	66.191	0.000	0.000	0.000	0.000	0.000	0.000
332	A	333	PHE	0	-0.003	-0.009	67.068	0.000	0.000	0.000	0.000	0.000	0.000
333	A	334	ARG	1	0.878	0.956	72.040	-0.019	-0.019	0.000	0.000	0.000	0.000
334	A	335	LEU	0	-0.006	0.008	72.312	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	336	GLN	0	0.070	0.032	72.939	0.000	0.000	0.000	0.000	0.000	0.000
336	A	337	SER	0	0.018	0.009	73.313	0.000	0.000	0.000	0.000	0.000	0.000
337	A	338	GLN	0	-0.047	-0.028	72.858	0.000	0.000	0.000	0.000	0.000	0.000
338	A	339	TRP	0	0.064	0.036	69.125	0.000	0.000	0.000	0.000	0.000	0.000
339	A	340	ASP	-1	-0.763	-0.875	69.301	0.027	0.027	0.000	0.000	0.000	0.000
340	A	341	LEU	0	-0.027	-0.019	62.183	0.000	0.000	0.000	0.000	0.000	0.000
341	A	342	GLU	-1	-0.790	-0.908	61.562	0.036	0.036	0.000	0.000	0.000	0.000
342	A	343	ASP	-1	-0.825	-0.871	64.986	0.028	0.028	0.000	0.000	0.000	0.000
343	A	344	ILE	0	-0.035	-0.019	64.712	0.000	0.000	0.000	0.000	0.000	0.000
344	A	345	LYS	1	0.772	0.883	58.542	-0.036	-0.036	0.000	0.000	0.000	0.000
345	A	346	PRO	0	0.092	0.049	61.035	0.001	0.001	0.000	0.000	0.000	0.000
346	A	347	LEU	0	-0.052	-0.019	61.961	0.000	0.000	0.000	0.000	0.000	0.000
347	A	348	ILE	0	-0.033	-0.030	59.562	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	349	GLU	-1	-0.873	-0.950	56.727	0.040	0.040	0.000	0.000	0.000	0.000
349	A	350	GLU	-1	-0.791	-0.875	55.873	0.036	0.036	0.000	0.000	0.000	0.000
350	A	351	LEU	0	0.001	0.008	55.410	0.001	0.001	0.000	0.000	0.000	0.000
351	A	352	ASN	0	-0.084	-0.037	52.618	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	353	SER	0	0.040	0.003	50.719	0.002	0.002	0.000	0.000	0.000	0.000
353	A	354	ARG	1	0.861	0.929	47.794	-0.042	-0.042	0.000	0.000	0.000	0.000
354	A	355	GLY	0	0.073	0.039	48.232	0.001	0.001	0.000	0.000	0.000	0.000
355	A	356	MET	0	-0.023	0.016	48.645	0.000	0.000	0.000	0.000	0.000	0.000
356	A	357	LYS	1	1.033	1.011	48.407	-0.049	-0.049	0.000	0.000	0.000	0.000
357	A	358	ILE	0	0.067	0.035	52.307	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	359	ASP	-1	-0.798	-0.911	55.482	0.035	0.035	0.000	0.000	0.000	0.000
359	A	360	SER	0	-0.054	-0.037	54.283	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	361	PHE	0	-0.009	-0.002	54.969	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	362	ILE	0	0.056	0.033	56.741	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	363	MET	0	-0.055	-0.024	59.616	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	364	LYS	1	0.894	0.961	54.932	-0.035	-0.035	0.000	0.000	0.000	0.000
364	A	365	TYR	0	-0.020	-0.017	58.064	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	366	ALA	0	-0.012	0.000	62.947	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	367	ARG	1	0.942	0.960	64.378	-0.022	-0.022	0.000	0.000	0.000	0.000
367	A	368	ARG	1	0.996	1.011	61.258	-0.030	-0.030	0.000	0.000	0.000	0.000
368	A	369	LYS	1	0.928	0.965	67.513	-0.021	-0.021	0.000	0.000	0.000	0.000
369	A	370	ARG	1	0.955	0.975	67.412	-0.024	-0.024	0.000	0.000	0.000	0.000
370	A	371	LEU	0	0.031	0.031	72.566	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	372	GLY	0	0.030	0.010	75.413	0.000	0.000	0.000	0.000	0.000	0.000
372	A	373	LYS	1	0.966	0.986	73.972	-0.022	-0.022	0.000	0.000	0.000	0.000
373	A	374	LYS	1	0.906	0.940	70.335	-0.026	-0.026	0.000	0.000	0.000	0.000
374	A	375	THR	0	-0.038	-0.026	67.592	0.000	0.000	0.000	0.000	0.000	0.000
375	A	376	VAL	0	0.016	0.021	69.449	0.001	0.001	0.000	0.000	0.000	0.000
376	A	377	VAL	0	-0.009	-0.017	65.697	0.000	0.000	0.000	0.000	0.000	0.000
377	A	378	THR	0	-0.028	-0.027	68.715	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	379	SER	0	0.083	0.061	68.580	0.001	0.001	0.000	0.000	0.000	0.000
379	A	380	ARG	1	0.843	0.937	62.848	-0.026	-0.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)