FMO DATABASE

FMODB ID: 6YZQZ

Calculation Name: 2H1Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2H1Y

Chain ID: A

ChEMBL ID:

UniProt ID: Q56S05

Base Structure: X-ray

Registration Date: 2023-09-22

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	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	310
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4707748.007765
FMO2-HF: Nuclear repulsion	4584895.039358
FMO2-HF: Total energy	-122852.968406
FMO2-MP2: Total energy	-123203.970225

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:0:SER)

Summations of interaction energy for fragment #1(A:0: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.
-10.615	-5.603	3.344	-3.658	-4.698	-0.023

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : 0.005

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	2	GLN	0	0.004	0.012	3.856	-0.118	1.707	-0.013	-0.893	-0.920	0.005
4	A	3	TYR	0	0.072	0.033	6.153	0.936	0.936	0.000	0.000	0.000	0.000
5	A	4	ALA	0	0.010	0.018	9.710	0.188	0.188	0.000	0.000	0.000	0.000
6	A	5	LEU	0	-0.020	-0.010	13.290	0.022	0.022	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.030	-0.009	15.963	0.052	0.052	0.000	0.000	0.000	0.000
8	A	7	PHE	0	0.017	0.004	19.327	0.017	0.017	0.000	0.000	0.000	0.000
9	A	8	PRO	0	0.040	0.014	22.592	0.013	0.013	0.000	0.000	0.000	0.000
10	A	9	GLY	0	0.060	0.030	25.671	0.014	0.014	0.000	0.000	0.000	0.000
11	A	10	GLN	0	-0.032	-0.029	29.185	0.000	0.000	0.000	0.000	0.000	0.000
12	A	11	GLY	0	-0.017	-0.011	32.838	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	12	SER	0	-0.048	-0.023	28.535	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	13	GLN	0	0.065	0.023	30.557	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	14	CYS	0	-0.011	-0.025	32.462	0.004	0.004	0.000	0.000	0.000	0.000
16	A	15	ILE	0	0.031	0.029	34.221	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	16	GLY	0	0.022	0.002	34.082	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	17	MET	0	-0.074	0.003	30.454	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	18	GLY	0	0.084	0.034	28.504	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	19	LYS	1	0.776	0.879	29.379	0.132	0.132	0.000	0.000	0.000	0.000
21	A	20	SER	0	-0.006	-0.020	26.772	0.011	0.011	0.000	0.000	0.000	0.000
22	A	21	PHE	0	0.037	0.018	22.171	0.011	0.011	0.000	0.000	0.000	0.000
23	A	22	TYR	0	0.011	-0.001	26.839	0.016	0.016	0.000	0.000	0.000	0.000
24	A	23	GLU	-1	-0.858	-0.920	30.228	-0.113	-0.113	0.000	0.000	0.000	0.000
25	A	24	GLY	0	0.032	0.047	27.062	0.010	0.010	0.000	0.000	0.000	0.000
26	A	25	HIS	0	-0.019	-0.017	22.214	0.017	0.017	0.000	0.000	0.000	0.000
27	A	26	THR	0	0.018	-0.008	27.295	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	27	LEU	0	0.026	0.022	23.264	0.004	0.004	0.000	0.000	0.000	0.000
29	A	28	ALA	0	0.073	0.036	26.513	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	29	LYS	1	0.835	0.912	28.033	0.116	0.116	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.834	-0.894	29.401	-0.117	-0.117	0.000	0.000	0.000	0.000
32	A	31	LEU	0	0.027	0.020	25.817	0.002	0.002	0.000	0.000	0.000	0.000
33	A	32	PHE	0	0.066	0.013	29.912	0.000	0.000	0.000	0.000	0.000	0.000
34	A	33	GLU	-1	-0.837	-0.880	32.888	-0.092	-0.092	0.000	0.000	0.000	0.000
35	A	34	ARG	1	0.787	0.859	28.799	0.129	0.129	0.000	0.000	0.000	0.000
36	A	35	ALA	0	0.002	-0.004	32.623	0.003	0.003	0.000	0.000	0.000	0.000
37	A	36	SER	0	-0.019	-0.021	34.613	0.002	0.002	0.000	0.000	0.000	0.000
38	A	37	ASN	0	-0.047	-0.027	37.925	0.009	0.009	0.000	0.000	0.000	0.000
39	A	38	ALA	0	-0.057	-0.020	36.028	0.006	0.006	0.000	0.000	0.000	0.000
40	A	39	LEU	0	-0.009	-0.023	35.692	0.002	0.002	0.000	0.000	0.000	0.000
41	A	40	LYS	1	0.810	0.910	39.587	0.087	0.087	0.000	0.000	0.000	0.000
42	A	41	VAL	0	0.058	0.043	40.866	0.004	0.004	0.000	0.000	0.000	0.000
43	A	42	ASP	-1	-0.821	-0.909	40.032	-0.107	-0.107	0.000	0.000	0.000	0.000
44	A	43	MET	0	0.052	0.025	34.728	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.796	0.888	35.666	0.092	0.092	0.000	0.000	0.000	0.000
46	A	45	LYS	1	0.824	0.884	36.947	0.088	0.088	0.000	0.000	0.000	0.000
47	A	46	THR	0	-0.016	-0.026	38.212	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	47	LEU	0	0.002	0.001	32.093	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	48	PHE	0	-0.060	-0.036	32.452	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	49	GLU	-1	-0.810	-0.872	37.003	-0.096	-0.096	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.900	-0.951	40.650	-0.126	-0.126	0.000	0.000	0.000	0.000
52	A	51	ASN	0	-0.050	-0.037	39.738	0.006	0.006	0.000	0.000	0.000	0.000
53	A	52	GLU	-1	-0.858	-0.922	43.861	-0.106	-0.106	0.000	0.000	0.000	0.000
54	A	53	LEU	0	-0.022	-0.015	42.061	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	54	LEU	0	-0.038	-0.026	35.647	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	55	LYS	1	0.846	0.924	38.726	0.120	0.120	0.000	0.000	0.000	0.000
57	A	56	GLU	-1	-0.843	-0.882	40.521	-0.123	-0.123	0.000	0.000	0.000	0.000
58	A	57	SER	0	0.025	0.017	38.178	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	58	ALA	0	-0.024	-0.001	37.562	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	59	TYR	0	0.012	-0.014	37.719	0.003	0.003	0.000	0.000	0.000	0.000
61	A	60	THR	0	0.032	-0.003	34.357	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	61	GLN	0	-0.012	-0.029	33.036	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	62	PRO	0	-0.037	0.002	31.868	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	63	ALA	0	0.037	0.012	31.803	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	64	ILE	0	-0.015	-0.013	27.847	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	65	TYR	0	-0.028	-0.022	26.224	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.030	-0.012	27.031	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	67	VAL	0	-0.002	0.000	25.543	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	68	SER	0	-0.010	-0.032	23.391	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	69	TYR	0	-0.010	-0.010	22.359	-0.025	-0.025	0.000	0.000	0.000	0.000
71	A	70	ILE	0	-0.029	-0.015	22.915	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	71	ALA	0	0.004	0.012	20.674	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	72	TYR	0	0.023	0.011	16.385	-0.054	-0.054	0.000	0.000	0.000	0.000
74	A	73	GLN	0	-0.008	-0.015	18.227	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	74	LEU	0	-0.041	-0.022	19.679	0.019	0.019	0.000	0.000	0.000	0.000
76	A	75	LEU	0	0.033	0.033	13.534	0.020	0.020	0.000	0.000	0.000	0.000
77	A	76	ASN	0	-0.007	-0.009	14.861	-0.041	-0.041	0.000	0.000	0.000	0.000
78	A	77	LYS	1	0.870	0.937	15.411	0.172	0.172	0.000	0.000	0.000	0.000
79	A	78	GLN	0	-0.003	-0.008	15.357	0.097	0.097	0.000	0.000	0.000	0.000
80	A	79	ALA	0	0.017	0.034	11.117	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	80	ASN	0	-0.011	0.003	8.324	0.210	0.210	0.000	0.000	0.000	0.000
82	A	81	GLY	0	0.026	0.018	9.502	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	82	GLY	0	-0.014	-0.004	12.123	0.007	0.007	0.000	0.000	0.000	0.000
84	A	83	LEU	0	-0.027	-0.025	10.926	-0.099	-0.099	0.000	0.000	0.000	0.000
85	A	84	LYS	1	0.783	0.877	8.421	0.532	0.532	0.000	0.000	0.000	0.000
86	A	85	PRO	0	-0.021	0.010	9.436	-0.254	-0.254	0.000	0.000	0.000	0.000
87	A	86	VAL	0	0.008	-0.002	8.782	0.218	0.218	0.000	0.000	0.000	0.000
88	A	87	PHE	0	-0.019	-0.006	11.521	0.182	0.182	0.000	0.000	0.000	0.000
89	A	88	ALA	0	0.003	0.000	14.952	-0.085	-0.085	0.000	0.000	0.000	0.000
90	A	89	LEU	0	0.023	0.005	17.738	0.058	0.058	0.000	0.000	0.000	0.000
91	A	90	GLY	0	0.006	0.001	20.713	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	91	HIS	0	-0.024	-0.007	23.853	0.005	0.005	0.000	0.000	0.000	0.000
93	A	92	SER	0	0.027	-0.001	27.337	0.019	0.019	0.000	0.000	0.000	0.000
94	A	93	LEU	0	-0.020	0.003	28.703	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	94	GLY	0	0.043	0.016	25.806	0.002	0.002	0.000	0.000	0.000	0.000
96	A	95	GLU	-1	-0.730	-0.831	24.738	-0.318	-0.318	0.000	0.000	0.000	0.000
97	A	96	VAL	0	0.015	0.005	25.759	0.001	0.001	0.000	0.000	0.000	0.000
98	A	97	SER	0	-0.005	-0.012	24.381	0.018	0.018	0.000	0.000	0.000	0.000
99	A	98	ALA	0	0.025	0.025	21.394	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	99	VAL	0	0.009	0.004	22.021	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	100	SER	0	-0.089	-0.048	24.466	0.014	0.014	0.000	0.000	0.000	0.000
102	A	101	LEU	0	-0.011	-0.011	20.301	0.019	0.019	0.000	0.000	0.000	0.000
103	A	102	SER	0	0.011	0.019	19.593	0.002	0.002	0.000	0.000	0.000	0.000
104	A	103	GLY	0	-0.007	-0.008	20.657	0.022	0.022	0.000	0.000	0.000	0.000
105	A	104	ALA	0	0.038	0.044	23.385	0.029	0.029	0.000	0.000	0.000	0.000
106	A	105	LEU	0	-0.048	-0.013	26.585	0.023	0.023	0.000	0.000	0.000	0.000
107	A	106	ASP	-1	-0.746	-0.842	27.458	-0.145	-0.145	0.000	0.000	0.000	0.000
108	A	107	PHE	0	0.060	0.042	27.926	0.001	0.001	0.000	0.000	0.000	0.000
109	A	108	GLU	-1	-0.791	-0.902	29.363	-0.128	-0.128	0.000	0.000	0.000	0.000
110	A	109	LYS	1	0.808	0.894	32.017	0.121	0.121	0.000	0.000	0.000	0.000
111	A	110	ALA	0	0.041	0.017	29.285	0.002	0.002	0.000	0.000	0.000	0.000
112	A	111	LEU	0	0.025	0.039	31.253	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	112	LYS	1	0.939	0.975	33.205	0.107	0.107	0.000	0.000	0.000	0.000
114	A	113	LEU	0	-0.008	0.008	32.030	0.004	0.004	0.000	0.000	0.000	0.000
115	A	114	THR	0	0.005	-0.029	30.708	0.001	0.001	0.000	0.000	0.000	0.000
116	A	115	HIS	0	-0.040	-0.018	34.100	0.006	0.006	0.000	0.000	0.000	0.000
117	A	116	GLN	0	0.022	0.003	37.345	0.007	0.007	0.000	0.000	0.000	0.000
118	A	117	ARG	1	0.853	0.919	32.869	0.213	0.213	0.000	0.000	0.000	0.000
119	A	118	GLY	0	0.033	0.013	37.190	0.002	0.002	0.000	0.000	0.000	0.000
120	A	119	LYS	1	0.829	0.893	38.440	0.109	0.109	0.000	0.000	0.000	0.000
121	A	120	MET	0	-0.015	-0.009	40.912	0.003	0.003	0.000	0.000	0.000	0.000
122	A	121	MET	0	0.016	0.025	37.077	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	122	GLN	0	-0.015	-0.024	41.512	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	123	GLU	-1	-0.842	-0.915	44.290	-0.100	-0.100	0.000	0.000	0.000	0.000
125	A	124	ALA	0	-0.022	-0.001	44.285	0.005	0.005	0.000	0.000	0.000	0.000
126	A	125	CYS	0	-0.060	-0.012	44.036	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	126	ALA	0	0.050	0.029	47.036	0.002	0.002	0.000	0.000	0.000	0.000
128	A	127	ASN	0	-0.064	-0.041	49.970	0.002	0.002	0.000	0.000	0.000	0.000
129	A	128	LYS	1	0.864	0.951	48.081	0.111	0.111	0.000	0.000	0.000	0.000
130	A	129	ASP	-1	-0.795	-0.881	50.725	-0.103	-0.103	0.000	0.000	0.000	0.000
131	A	130	ALA	0	0.001	0.011	45.677	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	131	SER	0	-0.032	-0.020	44.178	0.000	0.000	0.000	0.000	0.000	0.000
133	A	132	MET	0	-0.002	-0.002	36.886	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	133	MET	0	-0.019	0.006	40.955	0.004	0.004	0.000	0.000	0.000	0.000
135	A	134	VAL	0	-0.003	0.012	36.124	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	135	VAL	0	0.028	0.010	38.327	0.012	0.012	0.000	0.000	0.000	0.000
137	A	136	LEU	0	-0.022	-0.013	34.241	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	137	GLY	0	-0.016	-0.024	36.889	0.011	0.011	0.000	0.000	0.000	0.000
139	A	138	VAL	0	0.037	0.025	37.963	0.008	0.008	0.000	0.000	0.000	0.000
140	A	139	SER	0	-0.023	-0.039	36.873	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	140	GLU	-1	-0.817	-0.901	32.249	-0.256	-0.256	0.000	0.000	0.000	0.000
142	A	141	GLU	-1	-0.788	-0.878	36.436	-0.191	-0.191	0.000	0.000	0.000	0.000
143	A	142	SER	0	-0.010	0.001	38.685	0.009	0.009	0.000	0.000	0.000	0.000
144	A	143	LEU	0	0.030	0.011	38.401	0.009	0.009	0.000	0.000	0.000	0.000
145	A	144	LEU	0	0.029	0.012	37.780	0.006	0.006	0.000	0.000	0.000	0.000
146	A	145	SER	0	-0.026	-0.031	40.674	0.009	0.009	0.000	0.000	0.000	0.000
147	A	146	LEU	0	-0.028	-0.010	43.950	0.008	0.008	0.000	0.000	0.000	0.000
148	A	147	CYS	0	-0.022	0.021	42.696	0.004	0.004	0.000	0.000	0.000	0.000
149	A	148	GLN	0	-0.004	-0.006	41.930	0.006	0.006	0.000	0.000	0.000	0.000
150	A	149	ARG	1	0.907	0.977	45.982	0.115	0.115	0.000	0.000	0.000	0.000
151	A	150	THR	0	-0.062	-0.049	48.292	0.007	0.007	0.000	0.000	0.000	0.000
152	A	151	LYS	1	0.948	0.971	49.049	0.087	0.087	0.000	0.000	0.000	0.000
153	A	152	ASN	0	-0.047	-0.045	49.163	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	153	VAL	0	0.039	0.032	44.841	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	154	TRP	0	0.009	-0.006	41.605	0.002	0.002	0.000	0.000	0.000	0.000
156	A	155	CYS	0	-0.019	-0.018	37.477	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	156	ALA	0	0.015	0.018	36.979	0.002	0.002	0.000	0.000	0.000	0.000
158	A	157	ASN	0	-0.046	-0.041	32.070	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	158	PHE	0	0.041	0.023	31.192	0.015	0.015	0.000	0.000	0.000	0.000
160	A	159	ASN	0	0.040	0.011	29.091	-0.028	-0.028	0.000	0.000	0.000	0.000
161	A	160	GLY	0	0.101	0.056	28.041	-0.029	-0.029	0.000	0.000	0.000	0.000
162	A	161	GLY	0	-0.026	-0.019	28.957	0.015	0.015	0.000	0.000	0.000	0.000
163	A	162	MET	0	-0.044	-0.015	30.390	0.014	0.014	0.000	0.000	0.000	0.000
164	A	163	GLN	0	0.026	0.029	31.182	0.016	0.016	0.000	0.000	0.000	0.000
165	A	164	VAL	0	-0.001	-0.001	33.045	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	165	VAL	0	-0.017	-0.001	34.718	0.008	0.008	0.000	0.000	0.000	0.000
167	A	166	LEU	0	0.039	0.014	37.108	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	167	ALA	0	0.011	0.001	40.162	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	168	GLY	0	0.056	0.017	42.037	0.002	0.002	0.000	0.000	0.000	0.000
170	A	169	VAL	0	-0.017	0.008	45.686	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	170	LYS	1	0.838	0.900	48.000	0.104	0.104	0.000	0.000	0.000	0.000
172	A	171	ASP	-1	-0.800	-0.903	48.995	-0.097	-0.097	0.000	0.000	0.000	0.000
173	A	172	ASP	-1	-0.883	-0.924	50.176	-0.098	-0.098	0.000	0.000	0.000	0.000
174	A	173	LEU	0	-0.040	-0.023	44.318	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	174	LYS	1	0.766	0.869	47.966	0.098	0.098	0.000	0.000	0.000	0.000
176	A	175	ALA	0	0.018	0.017	50.217	0.006	0.006	0.000	0.000	0.000	0.000
177	A	176	LEU	0	0.002	0.012	46.203	0.002	0.002	0.000	0.000	0.000	0.000
178	A	177	GLU	-1	-0.839	-0.938	47.620	-0.117	-0.117	0.000	0.000	0.000	0.000
179	A	178	PRO	0	-0.040	-0.022	49.080	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	179	THR	0	0.062	0.029	48.792	0.000	0.000	0.000	0.000	0.000	0.000
181	A	180	LEU	0	-0.006	0.001	43.666	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	181	LYS	1	0.942	0.967	45.522	0.105	0.105	0.000	0.000	0.000	0.000
183	A	182	GLU	-1	-0.949	-0.963	47.257	-0.103	-0.103	0.000	0.000	0.000	0.000
184	A	183	MET	0	-0.068	-0.029	44.014	0.000	0.000	0.000	0.000	0.000	0.000
185	A	184	GLY	0	0.042	0.029	43.499	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	185	ALA	0	-0.055	-0.033	41.798	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	186	LYS	1	0.810	0.896	38.477	0.173	0.173	0.000	0.000	0.000	0.000
188	A	187	ARG	1	0.926	0.962	35.160	0.195	0.195	0.000	0.000	0.000	0.000
189	A	188	VAL	0	0.012	0.005	40.809	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	189	VAL	0	-0.031	-0.013	40.032	0.006	0.006	0.000	0.000	0.000	0.000
191	A	190	PHE	0	0.038	0.014	41.089	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	191	LEU	0	-0.007	-0.008	36.429	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	192	GLU	-1	-0.851	-0.908	40.657	-0.130	-0.130	0.000	0.000	0.000	0.000
194	A	193	MET	0	-0.007	-0.010	37.326	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	194	SER	0	-0.001	0.013	42.779	0.000	0.000	0.000	0.000	0.000	0.000
196	A	195	VAL	0	0.015	-0.019	40.215	0.004	0.004	0.000	0.000	0.000	0.000
197	A	196	ALA	0	0.001	-0.011	41.915	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	197	SER	0	0.043	0.010	36.647	0.005	0.005	0.000	0.000	0.000	0.000
199	A	198	HIS	0	-0.030	-0.004	33.399	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	199	CYS	0	-0.012	0.029	37.360	0.002	0.002	0.000	0.000	0.000	0.000
201	A	200	PRO	0	0.056	0.001	40.816	0.001	0.001	0.000	0.000	0.000	0.000
202	A	201	PHE	0	-0.013	-0.022	43.860	0.006	0.006	0.000	0.000	0.000	0.000
203	A	202	LEU	0	-0.005	0.005	38.891	0.003	0.003	0.000	0.000	0.000	0.000
204	A	203	GLU	-1	-0.927	-0.955	42.402	-0.112	-0.112	0.000	0.000	0.000	0.000
205	A	204	PRO	0	0.023	0.005	43.700	0.000	0.000	0.000	0.000	0.000	0.000
206	A	205	MET	0	-0.051	-0.005	38.905	0.002	0.002	0.000	0.000	0.000	0.000
207	A	206	ILE	0	0.004	0.006	39.591	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	207	PHE	0	0.043	0.022	40.002	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	208	LYS	1	0.845	0.895	41.932	0.097	0.097	0.000	0.000	0.000	0.000
210	A	209	PHE	0	0.022	0.001	33.792	0.001	0.001	0.000	0.000	0.000	0.000
211	A	210	GLN	0	0.006	-0.002	37.286	0.003	0.003	0.000	0.000	0.000	0.000
212	A	211	GLU	-1	-0.853	-0.904	38.045	-0.094	-0.094	0.000	0.000	0.000	0.000
213	A	212	LEU	0	-0.045	-0.031	37.907	0.003	0.003	0.000	0.000	0.000	0.000
214	A	213	LEU	0	0.000	0.020	32.244	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	214	GLU	-1	-0.792	-0.903	34.432	-0.114	-0.114	0.000	0.000	0.000	0.000
216	A	215	LYS	1	0.903	0.971	36.252	0.096	0.096	0.000	0.000	0.000	0.000
217	A	216	SER	0	-0.083	-0.053	34.100	0.007	0.007	0.000	0.000	0.000	0.000
218	A	217	LEU	0	-0.047	-0.011	28.999	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	218	LYS	1	0.832	0.900	27.894	0.155	0.155	0.000	0.000	0.000	0.000
220	A	219	ASP	-1	-0.836	-0.928	27.419	-0.166	-0.166	0.000	0.000	0.000	0.000
221	A	220	LYS	1	0.841	0.914	22.017	0.143	0.143	0.000	0.000	0.000	0.000
222	A	221	PHE	0	0.005	0.009	20.970	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	222	HIS	0	-0.026	-0.016	16.935	0.072	0.072	0.000	0.000	0.000	0.000
224	A	223	PHE	0	0.029	0.026	14.983	-0.034	-0.034	0.000	0.000	0.000	0.000
225	A	224	GLU	-1	-0.794	-0.854	16.254	-0.527	-0.527	0.000	0.000	0.000	0.000
226	A	225	ILE	0	-0.043	-0.029	17.949	-0.071	-0.071	0.000	0.000	0.000	0.000
227	A	226	ILE	0	0.007	0.006	18.466	0.041	0.041	0.000	0.000	0.000	0.000
228	A	227	SER	0	-0.047	-0.022	22.020	0.013	0.013	0.000	0.000	0.000	0.000
229	A	228	ASN	0	-0.033	-0.054	25.539	0.010	0.010	0.000	0.000	0.000	0.000
230	A	229	ALA	0	0.026	0.036	27.695	0.007	0.007	0.000	0.000	0.000	0.000
231	A	230	THR	0	0.020	-0.026	28.443	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	231	ASN	0	-0.061	-0.044	24.257	-0.019	-0.019	0.000	0.000	0.000	0.000
233	A	232	GLU	-1	-0.811	-0.872	24.119	-0.257	-0.257	0.000	0.000	0.000	0.000
234	A	233	ALA	0	0.016	0.007	19.980	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	234	TYR	0	-0.081	-0.062	21.889	0.043	0.043	0.000	0.000	0.000	0.000
236	A	235	HIS	0	0.042	0.004	20.818	-0.045	-0.045	0.000	0.000	0.000	0.000
237	A	236	ASN	0	0.020	0.016	22.699	0.028	0.028	0.000	0.000	0.000	0.000
238	A	237	LYS	1	0.830	0.897	26.237	0.106	0.106	0.000	0.000	0.000	0.000
239	A	238	ALA	0	0.012	0.016	29.522	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	239	LYS	1	0.863	0.903	27.709	0.204	0.204	0.000	0.000	0.000	0.000
241	A	240	ALA	0	0.025	0.017	27.546	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	241	VAL	0	-0.036	-0.021	29.203	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	242	GLU	-1	-0.846	-0.894	31.957	-0.179	-0.179	0.000	0.000	0.000	0.000
244	A	243	LEU	0	0.008	-0.002	27.696	0.003	0.003	0.000	0.000	0.000	0.000
245	A	244	LEU	0	-0.026	-0.017	28.264	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	245	SER	0	-0.026	-0.020	31.844	0.010	0.010	0.000	0.000	0.000	0.000
247	A	246	LEU	0	0.007	0.007	33.204	0.001	0.001	0.000	0.000	0.000	0.000
248	A	247	GLN	0	-0.023	-0.042	29.103	0.016	0.016	0.000	0.000	0.000	0.000
249	A	248	LEU	0	-0.020	-0.001	33.399	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	249	THR	0	-0.007	-0.018	36.614	0.004	0.004	0.000	0.000	0.000	0.000
251	A	250	GLN	0	-0.026	0.008	34.592	0.011	0.011	0.000	0.000	0.000	0.000
252	A	251	PRO	0	-0.004	-0.006	33.963	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	252	VAL	0	-0.020	-0.005	28.896	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	253	ARG	1	0.823	0.902	28.858	0.271	0.271	0.000	0.000	0.000	0.000
255	A	254	TYR	0	0.008	-0.011	21.999	-0.020	-0.020	0.000	0.000	0.000	0.000
256	A	255	GLN	0	-0.007	-0.038	24.717	-0.054	-0.054	0.000	0.000	0.000	0.000
257	A	256	ASP	-1	-0.825	-0.901	24.837	-0.340	-0.340	0.000	0.000	0.000	0.000
258	A	257	CYS	0	-0.031	0.014	22.756	-0.022	-0.022	0.000	0.000	0.000	0.000
259	A	258	VAL	0	0.007	0.015	19.572	-0.057	-0.057	0.000	0.000	0.000	0.000
260	A	259	LYS	1	0.919	0.953	19.705	0.299	0.299	0.000	0.000	0.000	0.000
261	A	260	SER	0	-0.024	-0.017	20.568	-0.016	-0.016	0.000	0.000	0.000	0.000
262	A	261	ASN	0	-0.007	-0.017	16.748	-0.018	-0.018	0.000	0.000	0.000	0.000
263	A	262	ASN	0	-0.020	0.013	15.478	-0.147	-0.147	0.000	0.000	0.000	0.000
264	A	263	ASP	-1	-0.889	-0.940	14.276	-0.948	-0.948	0.000	0.000	0.000	0.000
265	A	264	ARG	1	0.748	0.857	12.228	0.643	0.643	0.000	0.000	0.000	0.000
266	A	265	VAL	0	-0.003	0.014	9.331	-0.200	-0.200	0.000	0.000	0.000	0.000
267	A	266	ASP	-1	-0.818	-0.908	6.512	-4.462	-4.462	0.000	0.000	0.000	0.000
268	A	267	ILE	0	-0.078	-0.034	8.990	0.439	0.439	0.000	0.000	0.000	0.000
269	A	268	PHE	0	0.008	0.000	11.509	-0.036	-0.036	0.000	0.000	0.000	0.000
270	A	269	PHE	0	0.028	0.005	9.490	0.080	0.080	0.000	0.000	0.000	0.000
271	A	270	GLU	-1	-0.778	-0.890	15.463	-0.410	-0.410	0.000	0.000	0.000	0.000
272	A	271	LEU	0	0.016	0.014	16.424	0.041	0.041	0.000	0.000	0.000	0.000
273	A	272	GLY	0	0.061	0.012	20.235	0.035	0.035	0.000	0.000	0.000	0.000
274	A	273	CYS	0	-0.050	0.000	23.971	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	274	GLY	0	0.057	0.036	26.754	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	275	SER	0	-0.038	-0.037	23.683	-0.033	-0.033	0.000	0.000	0.000	0.000
277	A	276	VAL	0	0.020	0.025	24.628	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	277	LEU	0	-0.010	-0.007	22.256	0.009	0.009	0.000	0.000	0.000	0.000
279	A	278	LYS	1	0.874	0.940	18.606	0.538	0.538	0.000	0.000	0.000	0.000
280	A	279	GLY	0	-0.022	-0.007	21.709	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	280	LEU	0	-0.045	-0.027	25.062	0.005	0.005	0.000	0.000	0.000	0.000
282	A	281	ASN	0	0.060	0.026	18.763	0.054	0.054	0.000	0.000	0.000	0.000
283	A	282	LYS	1	0.942	0.982	19.954	0.516	0.516	0.000	0.000	0.000	0.000
284	A	283	ARG	1	0.852	0.923	23.369	0.374	0.374	0.000	0.000	0.000	0.000
285	A	284	LEU	0	-0.055	-0.021	23.089	0.030	0.030	0.000	0.000	0.000	0.000
286	A	285	SER	0	0.011	-0.006	17.664	-0.047	-0.047	0.000	0.000	0.000	0.000
287	A	286	ASN	0	-0.036	-0.018	17.557	0.082	0.082	0.000	0.000	0.000	0.000
288	A	287	LYS	1	0.850	0.937	12.242	1.405	1.405	0.000	0.000	0.000	0.000
289	A	288	PRO	0	0.010	0.007	12.457	0.131	0.131	0.000	0.000	0.000	0.000
290	A	289	THR	0	-0.011	-0.013	14.556	-0.051	-0.051	0.000	0.000	0.000	0.000
291	A	290	ILE	0	0.024	0.039	12.277	0.102	0.102	0.000	0.000	0.000	0.000
292	A	291	SER	0	-0.035	-0.029	16.262	-0.013	-0.013	0.000	0.000	0.000	0.000
293	A	292	VAL	0	-0.014	-0.003	16.829	0.030	0.030	0.000	0.000	0.000	0.000
294	A	293	GLY	0	0.051	0.013	20.226	0.013	0.013	0.000	0.000	0.000	0.000
295	A	294	ASP	-1	-0.857	-0.920	22.892	-0.232	-0.232	0.000	0.000	0.000	0.000
296	A	295	ASN	0	-0.035	-0.013	22.274	-0.025	-0.025	0.000	0.000	0.000	0.000
297	A	296	LYS	1	0.933	0.959	19.967	0.357	0.357	0.000	0.000	0.000	0.000
298	A	297	GLY	0	0.002	0.005	19.393	-0.026	-0.026	0.000	0.000	0.000	0.000
299	A	298	LEU	0	-0.036	-0.033	17.392	-0.068	-0.068	0.000	0.000	0.000	0.000
300	A	299	ASP	-1	-0.832	-0.921	16.652	-0.312	-0.312	0.000	0.000	0.000	0.000
301	A	300	GLU	-1	-0.840	-0.912	15.499	-0.572	-0.572	0.000	0.000	0.000	0.000
302	A	301	ALA	0	-0.021	-0.017	13.233	-0.107	-0.107	0.000	0.000	0.000	0.000
303	A	302	ILE	0	-0.018	-0.010	11.891	-0.141	-0.141	0.000	0.000	0.000	0.000
304	A	303	GLU	-1	-0.938	-0.963	11.649	-0.374	-0.374	0.000	0.000	0.000	0.000
305	A	304	PHE	0	0.020	0.001	6.771	-0.024	-0.024	0.000	0.000	0.000	0.000
306	A	305	LEU	0	-0.038	-0.030	7.439	-0.319	-0.319	0.000	0.000	0.000	0.000
307	A	306	GLU	-1	-0.889	-0.949	6.929	-0.260	-0.260	0.000	0.000	0.000	0.000
308	A	307	GLU	-1	-0.930	-0.924	7.643	-0.052	-0.052	0.000	0.000	0.000	0.000
309	A	308	TYR	0	-0.108	-0.083	3.781	0.242	0.513	0.002	-0.077	-0.196	0.000
310	A	309	VAL	0	-0.073	-0.048	2.287	-8.078	-5.162	3.355	-2.688	-3.582	-0.028

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)