FMO DATABASE

FMODB ID: K91N3

Calculation Name: 1J5X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J5X

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WZS0

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	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	329
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5367260.192397
FMO2-HF: Nuclear repulsion	5237625.713419
FMO2-HF: Total energy	-129634.478978
FMO2-MP2: Total energy	-130016.451739

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.
-42.445	-42.175	29.726	-15.825	-14.167	-0.044

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 : -0.040 / q_NPA : -0.050

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	THR	0	0.038	-0.010	2.680	-1.586	1.422	1.452	-1.771	-2.688	0.014
4	A	5	LEU	0	0.030	0.024	2.039	-9.021	-8.168	5.120	-2.358	-3.616	0.020
5	A	6	LYS	1	0.781	0.885	3.909	-2.674	-2.172	0.007	-0.183	-0.326	0.001
6	A	7	GLU	-1	-0.755	-0.875	5.916	0.261	0.261	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.014	0.008	5.944	-0.297	-0.297	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.011	-0.027	7.032	-0.382	-0.382	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.768	-0.838	9.572	0.394	0.394	0.000	0.000	0.000	0.000
10	A	11	GLN	0	-0.058	-0.035	11.363	-0.161	-0.161	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.791	0.890	13.190	-0.244	-0.244	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.027	-0.027	11.017	-0.061	-0.061	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.898	-0.949	13.204	0.350	0.350	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.025	0.022	16.379	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.894	0.932	18.540	-0.141	-0.141	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.988	1.003	18.394	-0.217	-0.217	0.000	0.000	0.000	0.000
17	A	18	PHE	0	0.048	0.027	19.291	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	19	PHE	0	0.048	0.001	21.333	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.830	-0.914	23.810	0.109	0.109	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.084	-0.053	24.120	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.008	0.013	23.868	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	23	VAL	0	0.036	0.023	23.953	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.042	-0.012	26.726	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.056	-0.032	29.127	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.005	0.002	27.766	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.825	-0.895	30.993	0.060	0.060	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.926	0.967	33.910	-0.076	-0.076	0.000	0.000	0.000	0.000
28	A	29	THR	0	-0.049	-0.047	32.949	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.795	-0.875	36.122	0.041	0.041	0.000	0.000	0.000	0.000
30	A	31	ILE	0	0.006	-0.004	33.049	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	32	PHE	0	0.016	0.008	29.387	0.001	0.001	0.000	0.000	0.000	0.000
32	A	33	SER	0	0.014	0.009	33.548	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.817	-0.902	36.440	0.033	0.033	0.000	0.000	0.000	0.000
34	A	35	ILE	0	-0.019	-0.009	31.326	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	36	GLN	0	-0.024	-0.012	35.867	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.793	0.890	38.357	-0.042	-0.042	0.000	0.000	0.000	0.000
37	A	38	ASN	0	-0.095	-0.056	38.342	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.005	0.016	36.591	0.000	0.000	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.020	-0.015	38.982	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.822	-0.883	40.274	0.023	0.023	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.789	-0.884	37.870	0.018	0.018	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.038	-0.022	33.410	0.000	0.000	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.012	-0.007	33.174	0.000	0.000	0.000	0.000	0.000	0.000
44	A	45	PHE	0	-0.003	0.002	28.048	0.004	0.004	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.006	0.006	28.251	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.055	0.021	24.136	0.005	0.005	0.000	0.000	0.000	0.000
47	A	48	CYS	0	-0.051	-0.029	22.069	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.076	0.040	18.966	0.006	0.006	0.000	0.000	0.000	0.000
49	A	50	SER	0	0.054	-0.012	15.597	0.003	0.003	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.039	-0.028	17.847	0.018	0.018	0.000	0.000	0.000	0.000
51	A	52	TYR	0	-0.040	0.008	20.429	0.002	0.002	0.000	0.000	0.000	0.000
52	A	53	ASN	0	0.027	-0.009	18.467	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.040	0.009	19.697	0.004	0.004	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.003	-0.004	21.941	0.000	0.000	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.021	0.006	25.110	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.036	-0.028	23.113	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.034	-0.016	25.549	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.013	0.000	27.177	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	60	TYR	0	0.015	0.005	28.159	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.007	-0.029	28.820	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	62	PHE	0	0.025	-0.007	29.799	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.911	-0.933	32.943	0.027	0.027	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.775	0.850	31.961	-0.050	-0.050	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.071	-0.061	33.409	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.026	-0.010	34.838	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.829	0.947	37.904	-0.037	-0.037	0.000	0.000	0.000	0.000
67	A	68	ILE	0	0.024	0.025	36.217	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.852	0.894	38.062	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.031	-0.014	33.481	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.873	0.941	33.892	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.038	0.031	28.209	0.003	0.003	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.041	-0.035	29.496	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	74	PRO	0	0.044	0.026	26.571	0.004	0.004	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.029	-0.008	26.466	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.079	0.045	27.600	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.908	-0.966	29.315	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	78	VAL	0	-0.006	-0.004	31.505	0.000	0.000	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.021	-0.007	30.742	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.025	-0.010	30.404	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	81	GLN	0	0.018	0.016	35.051	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.820	0.889	35.242	0.010	0.010	0.000	0.000	0.000	0.000
82	A	83	ILE	0	-0.001	0.022	34.541	0.000	0.000	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.014	0.006	37.140	0.000	0.000	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.846	-0.919	39.760	0.004	0.004	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.092	-0.042	36.959	0.001	0.001	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.795	-0.860	41.106	0.015	0.015	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.797	-0.901	43.097	0.015	0.015	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.739	0.829	42.768	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.004	-0.001	39.655	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.015	0.016	34.846	0.000	0.000	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.012	-0.016	32.867	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	93	PHE	0	0.022	0.020	28.373	0.002	0.002	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.004	-0.009	27.810	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	95	PHE	0	0.007	-0.005	22.408	0.007	0.007	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.003	-0.021	21.133	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.829	0.898	11.091	-0.086	-0.086	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.044	-0.008	16.663	0.010	0.010	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.047	0.019	19.063	0.000	0.000	0.000	0.000	0.000	0.000
99	A	100	ASN	0	0.017	-0.007	21.768	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	101	THR	0	0.007	0.026	20.807	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	102	THR	0	0.060	0.029	23.188	0.006	0.006	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.817	-0.913	24.521	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.007	-0.002	23.979	0.003	0.003	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.006	0.009	26.588	0.004	0.004	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.022	-0.009	29.201	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.012	0.003	29.961	0.001	0.001	0.000	0.000	0.000	0.000
107	A	108	ASN	0	0.007	0.008	30.602	0.005	0.005	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.816	-0.881	32.454	0.005	0.005	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.015	-0.003	35.077	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.028	-0.031	32.852	0.001	0.001	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.838	0.913	35.192	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.780	0.867	38.233	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.761	0.878	39.181	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	115	ASN	0	-0.038	-0.015	41.673	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	HIS	1	0.810	0.917	37.301	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.916	0.971	36.757	-0.031	-0.031	0.000	0.000	0.000	0.000
117	A	118	THR	0	-0.029	-0.047	32.320	0.002	0.002	0.000	0.000	0.000	0.000
118	A	119	ILE	0	0.013	0.004	29.240	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.007	-0.008	28.103	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	121	ILE	0	-0.052	-0.009	22.697	0.007	0.007	0.000	0.000	0.000	0.000
121	A	122	THR	0	0.025	-0.002	21.579	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.045	-0.023	15.577	0.010	0.010	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.946	-0.965	17.786	0.085	0.085	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.923	-0.956	21.593	0.075	0.075	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.854	-0.910	24.399	0.039	0.039	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.062	-0.036	23.171	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.888	0.885	25.214	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.011	0.010	24.711	0.001	0.001	0.000	0.000	0.000	0.000
129	A	130	ALA	0	-0.035	-0.008	26.162	0.002	0.002	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.794	0.876	28.010	-0.036	-0.036	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.800	-0.855	30.550	0.008	0.008	0.000	0.000	0.000	0.000
132	A	133	SER	0	-0.053	-0.006	30.067	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.807	-0.892	32.281	0.025	0.025	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.042	-0.015	33.397	0.001	0.001	0.000	0.000	0.000	0.000
135	A	136	PRO	0	-0.004	0.021	29.102	0.003	0.003	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.003	-0.008	26.448	0.002	0.002	0.000	0.000	0.000	0.000
137	A	138	VAL	0	0.011	0.004	23.090	0.003	0.003	0.000	0.000	0.000	0.000
138	A	139	PHE	0	-0.020	-0.019	20.759	0.006	0.006	0.000	0.000	0.000	0.000
139	A	140	PRO	0	0.001	0.018	20.787	0.006	0.006	0.000	0.000	0.000	0.000
140	A	141	VAL	0	-0.018	-0.024	15.174	0.022	0.022	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.973	0.984	13.831	-0.209	-0.209	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.711	-0.822	10.555	0.383	0.383	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.933	-0.996	9.203	0.101	0.101	0.000	0.000	0.000	0.000
144	A	145	ALA	0	-0.026	0.010	6.192	-0.176	-0.176	0.000	0.000	0.000	0.000
145	A	146	ILE	0	0.023	0.009	7.777	0.117	0.117	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.040	0.030	7.754	0.093	0.093	0.000	0.000	0.000	0.000
147	A	148	MET	0	-0.060	-0.012	9.206	0.129	0.129	0.000	0.000	0.000	0.000
148	A	149	THR	0	0.039	0.000	7.738	0.089	0.089	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.812	0.900	10.983	-0.537	-0.537	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.025	-0.051	13.002	-0.068	-0.068	0.000	0.000	0.000	0.000
151	A	152	PHE	0	0.036	0.025	14.844	-0.038	-0.038	0.000	0.000	0.000	0.000
152	A	153	SER	0	0.006	-0.009	15.203	-0.041	-0.041	0.000	0.000	0.000	0.000
153	A	154	MET	0	-0.012	-0.009	15.462	-0.024	-0.024	0.000	0.000	0.000	0.000
154	A	155	ILE	0	0.012	0.028	18.830	-0.021	-0.021	0.000	0.000	0.000	0.000
155	A	156	LEU	0	0.018	0.006	20.407	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.030	-0.013	21.476	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	158	SER	0	-0.035	-0.041	22.639	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.002	0.005	24.981	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	160	MET	0	-0.026	-0.003	25.449	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	161	PHE	0	0.000	0.001	27.392	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.013	0.000	29.027	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	163	ALA	0	0.017	0.009	30.761	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.734	-0.854	32.189	0.061	0.061	0.000	0.000	0.000	0.000
164	A	165	LYS	1	0.790	0.887	33.027	-0.069	-0.069	0.000	0.000	0.000	0.000
165	A	166	ILE	0	-0.038	-0.017	34.758	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.032	-0.011	36.758	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	168	GLY	0	0.005	0.022	38.247	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	169	ASN	0	-0.100	-0.053	35.815	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.028	-0.044	36.584	0.004	0.004	0.000	0.000	0.000	0.000
170	A	171	THR	0	0.035	0.004	31.504	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.904	-0.928	31.415	0.064	0.064	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.913	0.924	30.498	-0.067	-0.067	0.000	0.000	0.000	0.000
173	A	174	PHE	0	-0.011	0.009	26.225	0.006	0.006	0.000	0.000	0.000	0.000
174	A	175	SER	0	0.015	0.000	26.303	0.011	0.011	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.877	-0.905	26.731	0.087	0.087	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.007	-0.013	24.362	0.006	0.006	0.000	0.000	0.000	0.000
177	A	178	VAL	0	0.022	0.007	21.754	0.013	0.013	0.000	0.000	0.000	0.000
178	A	179	GLY	0	-0.039	-0.007	21.779	0.014	0.014	0.000	0.000	0.000	0.000
179	A	180	TYR	0	-0.026	-0.023	23.041	0.003	0.003	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.021	-0.018	17.916	0.010	0.010	0.000	0.000	0.000	0.000
181	A	182	PRO	0	-0.009	-0.012	16.886	0.019	0.019	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.862	-0.929	17.343	0.099	0.099	0.000	0.000	0.000	0.000
183	A	184	PHE	0	0.009	0.006	18.114	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	PHE	0	0.008	0.009	9.422	0.002	0.002	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.789	-0.882	14.797	0.172	0.172	0.000	0.000	0.000	0.000
186	A	187	ILE	0	-0.010	-0.004	16.117	-0.019	-0.019	0.000	0.000	0.000	0.000
187	A	188	SER	0	0.020	-0.020	15.273	-0.017	-0.017	0.000	0.000	0.000	0.000
188	A	189	TRP	0	-0.051	-0.034	7.250	0.036	0.036	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.901	0.964	13.833	-0.089	-0.089	0.000	0.000	0.000	0.000
190	A	191	VAL	0	-0.053	-0.038	16.653	-0.025	-0.025	0.000	0.000	0.000	0.000
191	A	192	ILE	0	-0.005	-0.013	14.055	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.915	-0.935	13.284	-0.038	-0.038	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.865	0.931	15.520	-0.027	-0.027	0.000	0.000	0.000	0.000
194	A	195	ILE	0	-0.002	0.017	17.779	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.860	-0.924	18.096	-0.100	-0.100	0.000	0.000	0.000	0.000
196	A	197	LEU	0	0.003	-0.019	13.757	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.891	0.958	15.014	0.183	0.183	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.841	-0.898	18.621	-0.079	-0.079	0.000	0.000	0.000	0.000
199	A	200	HIS	0	-0.058	-0.017	19.800	0.022	0.022	0.000	0.000	0.000	0.000
200	A	201	ASP	-1	-0.806	-0.893	18.508	-0.159	-0.159	0.000	0.000	0.000	0.000
201	A	202	HIS	0	-0.046	0.000	20.429	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	203	PHE	0	0.023	0.004	14.777	0.007	0.007	0.000	0.000	0.000	0.000
203	A	204	VAL	0	0.026	0.016	20.521	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	205	PHE	0	-0.019	-0.018	16.743	0.012	0.012	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.016	-0.005	22.481	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.082	0.033	25.424	0.009	0.009	0.000	0.000	0.000	0.000
207	A	208	MET	0	-0.013	-0.005	26.959	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	209	SER	0	0.032	0.013	29.000	0.005	0.005	0.000	0.000	0.000	0.000
209	A	210	GLU	-1	-0.680	-0.807	26.556	0.056	0.056	0.000	0.000	0.000	0.000
210	A	211	PHE	0	-0.045	-0.039	24.727	0.010	0.010	0.000	0.000	0.000	0.000
211	A	212	PHE	0	-0.006	0.035	24.430	0.004	0.004	0.000	0.000	0.000	0.000
212	A	213	GLY	0	0.060	0.035	24.147	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	VAL	0	-0.036	-0.016	19.871	0.007	0.007	0.000	0.000	0.000	0.000
214	A	215	SER	0	-0.020	-0.011	19.714	0.016	0.016	0.000	0.000	0.000	0.000
215	A	216	LEU	0	0.019	-0.001	20.435	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.734	-0.837	15.314	0.133	0.133	0.000	0.000	0.000	0.000
217	A	218	SER	0	-0.078	-0.066	16.057	0.023	0.023	0.000	0.000	0.000	0.000
218	A	219	ALA	0	0.006	-0.001	15.795	0.005	0.005	0.000	0.000	0.000	0.000
219	A	220	LEU	0	0.002	0.013	15.119	-0.021	-0.021	0.000	0.000	0.000	0.000
220	A	221	LYS	1	0.754	0.891	11.434	-0.198	-0.198	0.000	0.000	0.000	0.000
221	A	222	CYS	0	-0.004	0.011	11.414	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	223	ILE	0	-0.020	0.017	13.347	-0.061	-0.061	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.878	-0.964	11.136	-0.068	-0.068	0.000	0.000	0.000	0.000
224	A	225	MET	0	-0.081	-0.034	7.368	-0.043	-0.043	0.000	0.000	0.000	0.000
225	A	226	SER	0	-0.065	-0.042	8.582	-0.188	-0.188	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.014	0.018	11.134	-0.020	-0.020	0.000	0.000	0.000	0.000
227	A	228	THR	0	0.004	0.017	14.244	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	229	PHE	0	0.003	0.011	16.587	0.016	0.016	0.000	0.000	0.000	0.000
229	A	230	SER	0	-0.009	-0.021	17.415	0.018	0.018	0.000	0.000	0.000	0.000
230	A	231	GLU	-1	-0.789	-0.870	19.881	-0.026	-0.026	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.012	0.002	22.288	0.010	0.010	0.000	0.000	0.000	0.000
232	A	233	TYR	0	-0.016	-0.033	24.109	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	234	SER	0	0.053	0.028	27.432	0.008	0.008	0.000	0.000	0.000	0.000
234	A	235	THR	0	0.028	-0.004	29.580	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	236	LEU	0	0.005	-0.017	30.472	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.897	-0.953	31.948	0.005	0.005	0.000	0.000	0.000	0.000
237	A	238	TYR	0	0.019	0.019	27.801	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	239	ARG	1	0.828	0.885	31.857	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	240	HIS	0	-0.024	-0.004	35.225	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.030	0.009	35.541	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	242	PRO	0	0.008	0.006	29.881	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	243	LYS	1	0.871	0.943	30.888	0.003	0.003	0.000	0.000	0.000	0.000
243	A	244	ALA	0	-0.031	-0.007	32.238	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	245	LEU	0	-0.048	-0.028	27.890	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.076	-0.022	28.999	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	247	LYS	1	0.952	0.984	26.618	0.059	0.059	0.000	0.000	0.000	0.000
247	A	248	LYS	1	0.935	0.966	26.584	0.054	0.054	0.000	0.000	0.000	0.000
248	A	249	GLY	0	-0.004	-0.003	24.313	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	250	THR	0	-0.029	-0.036	23.224	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	251	LEU	0	-0.041	-0.015	18.537	0.003	0.003	0.000	0.000	0.000	0.000
251	A	252	VAL	0	0.016	-0.002	22.223	0.002	0.002	0.000	0.000	0.000	0.000
252	A	253	PHE	0	0.000	0.007	16.878	0.008	0.008	0.000	0.000	0.000	0.000
253	A	254	MET	0	-0.029	-0.021	22.195	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	255	GLN	0	-0.007	-0.002	20.342	0.004	0.004	0.000	0.000	0.000	0.000
255	A	256	LYS	1	0.734	0.842	25.275	-0.049	-0.049	0.000	0.000	0.000	0.000
256	A	257	VAL	0	0.003	-0.002	28.369	0.006	0.006	0.000	0.000	0.000	0.000
257	A	258	SER	0	-0.056	-0.053	30.887	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	259	GLY	0	0.004	-0.002	33.925	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	260	MET	0	0.006	0.024	33.863	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	261	ASP	-1	-0.784	-0.862	33.411	0.030	0.030	0.000	0.000	0.000	0.000
261	A	262	GLU	-1	-0.779	-0.853	34.934	0.013	0.013	0.000	0.000	0.000	0.000
262	A	263	GLN	0	0.001	-0.023	36.201	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.773	-0.877	31.304	0.039	0.039	0.000	0.000	0.000	0.000
264	A	265	LYS	1	0.831	0.891	31.157	-0.035	-0.035	0.000	0.000	0.000	0.000
265	A	266	ARG	1	0.771	0.866	34.234	-0.015	-0.015	0.000	0.000	0.000	0.000
266	A	267	LEU	0	0.014	0.001	31.264	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	268	ARG	1	0.784	0.869	26.959	-0.028	-0.028	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.924	0.964	31.670	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.872	-0.910	34.562	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	271	LEU	0	0.037	0.013	29.229	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	272	GLU	-1	-0.805	-0.891	29.777	0.004	0.004	0.000	0.000	0.000	0.000
272	A	273	SER	0	-0.132	-0.069	31.862	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	274	LEU	0	-0.038	-0.026	32.970	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	275	GLY	0	-0.023	-0.017	31.215	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	276	ALA	0	-0.045	-0.010	27.156	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	277	THR	0	0.004	-0.008	23.261	0.002	0.002	0.000	0.000	0.000	0.000
277	A	278	VAL	0	-0.055	-0.035	24.876	0.003	0.003	0.000	0.000	0.000	0.000
278	A	279	LEU	0	-0.001	0.011	19.807	0.000	0.000	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.807	-0.875	23.924	0.038	0.038	0.000	0.000	0.000	0.000
280	A	281	VAL	0	-0.004	-0.005	20.532	0.006	0.006	0.000	0.000	0.000	0.000
281	A	282	GLY	0	0.067	0.019	23.555	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	283	GLU	-1	-0.962	-0.978	26.224	0.061	0.061	0.000	0.000	0.000	0.000
283	A	284	GLY	0	0.018	0.001	28.990	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	285	GLY	0	0.002	-0.006	27.164	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	286	ASP	-1	-0.803	-0.880	23.482	0.039	0.039	0.000	0.000	0.000	0.000
286	A	287	ILE	0	-0.020	0.002	18.436	0.003	0.003	0.000	0.000	0.000	0.000
287	A	288	PRO	0	-0.016	0.003	22.534	0.004	0.004	0.000	0.000	0.000	0.000
288	A	289	VAL	0	0.069	0.039	22.700	0.011	0.011	0.000	0.000	0.000	0.000
289	A	290	SER	0	0.062	0.043	25.081	-0.010	-0.010	0.000	0.000	0.000	0.000
290	A	291	ASN	0	0.037	0.021	27.069	0.010	0.010	0.000	0.000	0.000	0.000
291	A	292	ASP	-1	-0.847	-0.930	29.376	0.062	0.062	0.000	0.000	0.000	0.000
292	A	293	TRP	0	0.051	0.014	28.291	0.008	0.008	0.000	0.000	0.000	0.000
293	A	294	LYS	1	0.914	0.957	27.205	-0.062	-0.062	0.000	0.000	0.000	0.000
294	A	295	SER	0	-0.033	-0.013	24.312	0.010	0.010	0.000	0.000	0.000	0.000
295	A	296	ALA	0	0.019	0.000	22.758	0.014	0.014	0.000	0.000	0.000	0.000
296	A	297	PHE	0	-0.021	-0.013	20.217	0.012	0.012	0.000	0.000	0.000	0.000
297	A	298	LEU	0	-0.002	-0.003	18.442	0.030	0.030	0.000	0.000	0.000	0.000
298	A	299	ARG	1	0.793	0.860	18.049	-0.070	-0.070	0.000	0.000	0.000	0.000
299	A	300	THR	0	0.056	0.047	15.656	0.004	0.004	0.000	0.000	0.000	0.000
300	A	301	VAL	0	-0.033	-0.007	13.029	0.039	0.039	0.000	0.000	0.000	0.000
301	A	302	PRO	0	0.030	0.010	13.269	0.059	0.059	0.000	0.000	0.000	0.000
302	A	303	ALA	0	0.054	0.033	14.194	0.006	0.006	0.000	0.000	0.000	0.000
303	A	304	GLN	0	0.012	0.004	9.825	0.132	0.132	0.000	0.000	0.000	0.000
304	A	305	ILE	0	0.006	0.010	9.368	0.191	0.191	0.000	0.000	0.000	0.000
305	A	306	LEU	0	-0.002	0.013	10.611	-0.023	-0.023	0.000	0.000	0.000	0.000
306	A	307	GLY	0	0.032	0.013	10.563	-0.066	-0.066	0.000	0.000	0.000	0.000
307	A	308	TYR	0	0.020	-0.016	2.587	-3.100	-1.128	1.496	-1.273	-2.194	0.009
308	A	309	GLN	0	-0.009	-0.016	7.580	-0.325	-0.325	0.000	0.000	0.000	0.000
309	A	310	LYS	1	0.833	0.911	9.886	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	311	ALA	0	0.030	0.004	7.518	-0.087	-0.087	0.000	0.000	0.000	0.000
311	A	312	ILE	0	-0.031	-0.006	4.729	-0.252	-0.198	-0.001	-0.003	-0.049	0.000
312	A	313	SER	0	-0.059	-0.029	8.731	-0.018	-0.018	0.000	0.000	0.000	0.000
313	A	314	ARG	1	0.740	0.857	11.959	0.255	0.255	0.000	0.000	0.000	0.000
314	A	315	GLY	0	-0.004	0.026	10.522	0.018	0.018	0.000	0.000	0.000	0.000
315	A	316	ILE	0	-0.050	-0.025	9.220	-0.035	-0.035	0.000	0.000	0.000	0.000
316	A	317	SER	0	-0.020	-0.019	4.593	-0.142	-0.087	-0.001	-0.002	-0.052	0.000
317	A	318	PRO	0	0.067	0.028	3.175	-0.483	0.095	0.027	-0.238	-0.366	0.001
318	A	319	ASP	-1	-0.825	-0.860	1.626	-26.649	-33.484	21.627	-9.965	-4.827	-0.089
319	A	320	LYS	1	0.854	0.927	4.464	2.017	2.100	-0.001	-0.032	-0.049	0.000
320	A	321	PRO	0	0.048	0.034	7.619	0.136	0.136	0.000	0.000	0.000	0.000
321	A	322	PRO	0	0.014	-0.002	10.327	0.042	0.042	0.000	0.000	0.000	0.000
322	A	323	HIS	0	-0.016	-0.027	13.806	0.030	0.030	0.000	0.000	0.000	0.000
323	A	324	LEU	0	-0.016	0.019	12.005	0.044	0.044	0.000	0.000	0.000	0.000
324	A	325	GLU	-1	-0.904	-0.944	13.948	-0.188	-0.188	0.000	0.000	0.000	0.000
325	A	326	LYS	1	0.818	0.913	12.186	-0.028	-0.028	0.000	0.000	0.000	0.000
326	A	327	THR	0	-0.018	-0.006	14.762	0.037	0.037	0.000	0.000	0.000	0.000
327	A	328	VAL	0	0.050	0.043	18.482	-0.012	-0.012	0.000	0.000	0.000	0.000
328	A	329	VAL	0	-0.003	-0.020	20.606	0.017	0.017	0.000	0.000	0.000	0.000
329	A	330	LEU	0	0.013	0.014	23.969	-0.004	-0.004	0.000	0.000	0.000	0.000

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