FMO DATABASE

FMODB ID: JLM69

Calculation Name: 5H3X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5H3X

Chain ID: A

ChEMBL ID:

UniProt ID: A4VWG9

Base Structure: X-ray

Registration Date: 2023-06-21

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	267
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3678460.239842
FMO2-HF: Nuclear repulsion	3572823.330326
FMO2-HF: Total energy	-105636.909516
FMO2-MP2: Total energy	-105951.179179

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.
-34.939	-37.798	35.563	-16.709	-15.993	-0.1

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 : -0.051 / q_NPA : -0.058

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	ASP	-1	-0.765	-0.848	2.876	-2.831	0.963	0.314	-1.886	-2.222	0.012
4	A	5	GLY	0	0.043	0.012	4.482	-1.379	-1.240	0.000	-0.042	-0.097	0.000
5	A	6	PHE	0	0.045	0.016	5.386	-0.158	-0.158	0.000	0.000	0.000	0.000
6	A	7	PHE	0	0.035	0.010	3.900	-0.225	0.076	0.000	-0.066	-0.235	0.000
7	A	8	LEU	0	-0.047	-0.015	6.023	0.150	0.150	0.000	0.000	0.000	0.000
8	A	9	HIS	0	0.069	0.070	9.152	-0.045	-0.045	0.000	0.000	0.000	0.000
9	A	10	HIS	1	0.856	0.923	8.787	0.329	0.329	0.000	0.000	0.000	0.000
10	A	11	MET	0	0.007	0.003	9.675	0.022	0.022	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.003	-0.013	11.397	0.024	0.024	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.022	-0.006	14.007	0.000	0.000	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.718	-0.827	13.828	0.136	0.136	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.006	-0.012	14.280	0.002	0.002	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.838	0.898	17.283	-0.062	-0.062	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.002	0.009	19.237	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	18	ASN	0	-0.060	-0.038	18.829	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.044	-0.025	19.612	0.000	0.000	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.746	-0.826	22.786	0.075	0.075	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.010	0.007	24.454	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	22	GLY	0	-0.056	-0.026	26.538	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.912	0.949	27.744	-0.061	-0.061	0.000	0.000	0.000	0.000
23	A	24	ILE	0	0.054	0.029	25.602	0.002	0.002	0.000	0.000	0.000	0.000
24	A	25	GLN	0	-0.064	-0.032	28.356	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.912	0.940	28.341	-0.094	-0.094	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.083	0.065	25.436	0.005	0.005	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.056	-0.022	25.233	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	29	GLN	0	0.086	0.065	23.146	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.042	-0.010	21.510	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.026	0.013	19.507	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.864	-0.934	21.081	0.194	0.194	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.045	-0.042	17.684	0.015	0.015	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.783	-0.850	15.043	0.340	0.340	0.000	0.000	0.000	0.000
34	A	35	ILE	0	0.009	0.003	18.945	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.015	-0.004	19.565	0.011	0.011	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.030	0.006	21.584	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	38	ASN	0	-0.048	-0.018	23.111	0.001	0.001	0.000	0.000	0.000	0.000
38	A	39	ILE	0	0.059	0.026	22.321	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.859	0.930	26.083	-0.062	-0.062	0.000	0.000	0.000	0.000
40	A	41	SER	0	0.047	0.017	25.588	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	42	ASN	0	0.098	0.056	25.356	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.881	0.933	29.058	-0.035	-0.035	0.000	0.000	0.000	0.000
43	A	44	GLN	0	0.031	0.023	26.290	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.040	-0.018	27.230	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	46	HIS	0	0.022	0.028	21.869	0.008	0.008	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.785	0.880	21.172	-0.123	-0.123	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.024	0.026	16.813	0.007	0.007	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.025	-0.015	13.919	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.007	-0.002	15.318	0.021	0.021	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.032	-0.041	12.993	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.031	0.015	13.258	0.054	0.054	0.000	0.000	0.000	0.000
52	A	53	HIS	0	0.025	0.011	13.226	0.036	0.036	0.000	0.000	0.000	0.000
53	A	54	SER	0	-0.015	-0.013	12.222	0.049	0.049	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.066	-0.041	10.325	0.070	0.070	0.000	0.000	0.000	0.000
55	A	56	PHE	0	0.030	0.001	8.946	0.093	0.093	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.008	0.027	10.310	-0.034	-0.034	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.800	0.890	8.709	-0.296	-0.296	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.019	-0.012	10.199	-0.050	-0.050	0.000	0.000	0.000	0.000
59	A	60	GLN	0	0.058	0.016	11.299	0.042	0.042	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.028	0.017	13.476	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.045	-0.049	15.398	0.015	0.015	0.000	0.000	0.000	0.000
62	A	63	GLN	0	0.005	-0.018	17.555	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	64	SER	0	0.012	0.014	18.597	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.927	-0.949	20.563	0.098	0.098	0.000	0.000	0.000	0.000
65	A	66	PHE	0	-0.014	-0.014	18.457	0.008	0.008	0.000	0.000	0.000	0.000
66	A	67	THR	0	0.009	0.008	24.438	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	68	ASN	0	-0.034	-0.030	26.685	0.012	0.012	0.000	0.000	0.000	0.000
68	A	69	PRO	0	-0.021	-0.014	27.320	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.999	0.991	30.391	-0.093	-0.093	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.011	0.025	33.302	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	72	PRO	0	-0.013	0.002	31.332	0.005	0.005	0.000	0.000	0.000	0.000
72	A	73	ASN	0	0.045	0.016	26.753	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.086	0.020	31.234	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	75	PHE	0	0.063	0.044	23.205	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	76	THR	0	0.003	-0.009	27.632	0.001	0.001	0.000	0.000	0.000	0.000
76	A	77	MET	0	-0.099	-0.045	28.794	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.028	0.012	30.207	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.075	0.039	24.483	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.833	0.900	28.915	-0.106	-0.106	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.907	0.967	31.005	-0.084	-0.084	0.000	0.000	0.000	0.000
81	A	82	TYR	0	0.083	0.036	30.519	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.003	-0.008	25.664	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	84	GLN	0	-0.062	-0.026	29.750	0.002	0.002	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.055	-0.032	31.613	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.011	0.017	29.670	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.013	-0.016	29.917	0.001	0.001	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.011	-0.014	23.279	0.005	0.005	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.876	-0.907	26.694	0.063	0.063	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.882	-0.927	24.212	0.078	0.078	0.000	0.000	0.000	0.000
90	A	91	ILE	0	-0.052	-0.015	18.273	0.012	0.012	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.780	0.863	19.209	-0.106	-0.106	0.000	0.000	0.000	0.000
92	A	93	GLN	0	-0.001	0.000	11.115	-0.046	-0.046	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.011	0.003	15.915	-0.029	-0.029	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.801	-0.879	15.302	0.223	0.223	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.067	-0.050	10.040	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.824	-0.909	10.904	0.555	0.555	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.788	0.870	5.382	-1.830	-1.830	0.000	0.000	0.000	0.000
98	A	99	ILE	0	0.002	-0.016	10.771	0.004	0.004	0.000	0.000	0.000	0.000
99	A	100	LEU	0	-0.008	0.008	14.233	-0.031	-0.031	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.894	-0.944	16.198	0.187	0.187	0.000	0.000	0.000	0.000
101	A	102	PHE	0	-0.009	-0.023	17.198	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	103	SER	0	0.012	0.003	22.209	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.037	-0.019	25.731	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	105	SER	0	-0.060	-0.041	28.182	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	106	ASN	0	-0.006	-0.032	31.952	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.847	0.938	34.554	-0.054	-0.054	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.831	-0.916	38.099	0.061	0.061	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-1.029	-1.021	39.875	0.048	0.048	0.000	0.000	0.000	0.000
109	A	110	ILE	0	0.014	0.015	42.999	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	111	GLY	0	-0.030	-0.007	42.736	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.878	-0.931	41.564	0.049	0.049	0.000	0.000	0.000	0.000
112	A	113	HIS	0	-0.072	-0.050	35.164	0.003	0.003	0.000	0.000	0.000	0.000
113	A	114	ILE	0	0.004	0.001	33.570	0.002	0.002	0.000	0.000	0.000	0.000
114	A	115	GLN	0	0.004	-0.009	31.888	0.003	0.003	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.004	0.003	28.743	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	THR	0	0.024	0.003	23.299	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.043	-0.013	21.316	0.006	0.006	0.000	0.000	0.000	0.000
118	A	119	ILE	0	0.038	0.024	18.674	0.008	0.008	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.012	-0.005	14.181	0.004	0.004	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.725	-0.812	14.536	0.335	0.335	0.000	0.000	0.000	0.000
121	A	122	ILE	0	0.018	0.007	8.714	0.001	0.001	0.000	0.000	0.000	0.000
122	A	123	MET	0	0.020	-0.002	10.367	0.217	0.217	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.064	0.046	9.981	-0.071	-0.071	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.954	0.960	10.968	-0.392	-0.392	0.000	0.000	0.000	0.000
125	A	126	HIS	0	-0.046	-0.017	14.115	-0.065	-0.065	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.016	-0.004	12.513	0.025	0.025	0.000	0.000	0.000	0.000
127	A	128	ASN	0	0.005	-0.028	14.769	-0.058	-0.058	0.000	0.000	0.000	0.000
128	A	129	ILE	0	0.005	0.008	17.198	0.020	0.020	0.000	0.000	0.000	0.000
129	A	130	ILE	0	0.004	0.004	19.619	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.009	0.016	22.570	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.007	0.004	24.621	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.810	-0.904	27.342	0.087	0.087	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.897	0.942	28.223	-0.094	-0.094	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.036	-0.013	30.931	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.858	-0.921	34.116	0.076	0.076	0.000	0.000	0.000	0.000
136	A	137	GLN	0	-0.001	-0.015	27.643	0.013	0.013	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.856	0.936	30.148	-0.079	-0.079	0.000	0.000	0.000	0.000
138	A	139	ILE	0	-0.040	-0.023	25.556	0.002	0.002	0.000	0.000	0.000	0.000
139	A	140	ILE	0	-0.028	-0.014	28.585	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.818	-0.923	27.487	0.133	0.133	0.000	0.000	0.000	0.000
141	A	142	ALA	0	-0.029	-0.016	23.471	0.010	0.010	0.000	0.000	0.000	0.000
142	A	143	ILE	0	-0.070	-0.006	19.558	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.852	0.928	16.943	-0.330	-0.330	0.000	0.000	0.000	0.000
144	A	145	HIS	0	-0.013	0.002	22.925	0.009	0.009	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.032	-0.021	22.284	0.003	0.003	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.041	0.025	25.743	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	148	PHE	0	0.012	0.005	28.050	0.008	0.008	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.005	-0.027	28.141	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	150	GLN	0	-0.036	0.006	30.270	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	151	ASN	0	0.007	-0.013	26.179	0.009	0.009	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.067	-0.023	25.292	0.009	0.009	0.000	0.000	0.000	0.000
152	A	153	TYR	0	0.055	0.034	19.901	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.748	0.836	19.373	-0.267	-0.267	0.000	0.000	0.000	0.000
154	A	155	THR	0	-0.004	-0.003	26.250	0.004	0.004	0.000	0.000	0.000	0.000
155	A	156	ILE	0	-0.029	-0.011	21.770	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	LEU	0	0.057	0.015	26.163	0.000	0.000	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.038	0.028	29.215	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	159	GLY	0	-0.020	-0.003	31.297	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	160	SER	0	-0.047	-0.028	29.101	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	161	THR	0	-0.009	-0.009	30.035	0.001	0.001	0.000	0.000	0.000	0.000
161	A	162	TYR	0	-0.011	-0.028	20.123	0.004	0.004	0.000	0.000	0.000	0.000
162	A	163	ILE	0	-0.009	0.004	24.984	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	164	ARG	1	0.831	0.912	17.751	-0.210	-0.210	0.000	0.000	0.000	0.000
164	A	165	PRO	0	-0.066	-0.036	16.881	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	166	PRO	0	-0.012	-0.012	18.630	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.833	-0.899	18.517	0.218	0.218	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.031	-0.010	14.799	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	169	HIS	0	0.008	-0.012	18.101	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.094	-0.034	14.421	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	171	LEU	0	0.010	-0.001	16.256	0.002	0.002	0.000	0.000	0.000	0.000
171	A	172	ASN	0	0.123	0.051	14.893	-0.022	-0.022	0.000	0.000	0.000	0.000
172	A	173	PRO	0	-0.032	-0.005	11.866	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	174	TYR	0	-0.009	-0.028	11.426	-0.074	-0.074	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.027	-0.015	16.664	0.003	0.003	0.000	0.000	0.000	0.000
175	A	176	VAL	0	-0.048	0.009	18.133	0.008	0.008	0.000	0.000	0.000	0.000
176	A	177	SER	0	0.074	0.030	20.572	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	178	ASP	-1	-0.796	-0.908	23.524	-0.100	-0.100	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.941	-0.965	25.169	-0.046	-0.046	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.849	0.919	22.511	0.020	0.020	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.006	-0.008	18.424	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	182	PHE	0	-0.013	-0.014	21.957	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.810	-0.899	24.648	-0.049	-0.049	0.000	0.000	0.000	0.000
183	A	184	ILE	0	-0.028	0.002	18.735	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.012	0.003	17.647	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.015	-0.001	21.311	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	187	THR	0	-0.102	-0.061	24.281	0.004	0.004	0.000	0.000	0.000	0.000
187	A	188	GLN	0	-0.019	-0.004	20.456	0.006	0.006	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.838	-0.892	17.890	-0.245	-0.245	0.000	0.000	0.000	0.000
189	A	190	LEU	0	0.014	0.004	16.732	0.006	0.006	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.038	-0.027	15.366	-0.076	-0.076	0.000	0.000	0.000	0.000
191	A	192	PRO	0	0.059	0.007	9.996	0.043	0.043	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.842	0.925	10.695	-0.107	-0.107	0.000	0.000	0.000	0.000
193	A	194	ASN	0	0.013	-0.010	12.395	0.129	0.129	0.000	0.000	0.000	0.000
194	A	195	LEU	0	0.032	0.018	11.684	0.062	0.062	0.000	0.000	0.000	0.000
195	A	196	GLN	0	-0.075	-0.058	6.839	-0.150	-0.150	0.000	0.000	0.000	0.000
196	A	197	GLN	0	-0.041	-0.004	10.425	0.165	0.165	0.000	0.000	0.000	0.000
197	A	198	VAL	0	0.015	0.020	13.858	0.048	0.048	0.000	0.000	0.000	0.000
198	A	199	PHE	0	0.007	0.005	12.090	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	200	GLN	0	0.005	-0.015	11.750	0.024	0.024	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.000	0.007	8.274	-0.105	-0.105	0.000	0.000	0.000	0.000
201	A	202	LEU	0	0.003	0.019	6.371	0.111	0.111	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.035	0.009	2.838	-0.435	0.829	0.193	-0.679	-0.778	0.006
203	A	204	ARG	1	0.939	0.960	3.895	-1.405	-1.271	0.000	-0.002	-0.133	0.000
204	A	205	ASP	-1	-0.784	-0.856	1.733	-35.951	-44.751	27.359	-10.760	-7.797	-0.108
205	A	206	THR	0	0.035	-0.005	3.433	0.711	1.017	0.000	-0.104	-0.202	0.000
206	A	207	ALA	0	-0.024	-0.006	5.365	0.850	0.894	-0.001	0.000	-0.042	0.000
207	A	208	SER	0	-0.054	-0.064	7.473	0.511	0.511	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.815	-0.882	8.162	-0.860	-0.860	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.000	0.000	9.443	0.304	0.304	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.003	-0.003	11.421	0.179	0.179	0.000	0.000	0.000	0.000
211	A	212	ASN	0	-0.063	-0.019	12.614	0.183	0.183	0.000	0.000	0.000	0.000
212	A	213	HIS	0	-0.031	-0.020	12.962	0.170	0.170	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.045	-0.014	15.097	0.075	0.075	0.000	0.000	0.000	0.000
214	A	215	GLN	0	-0.012	-0.013	18.272	0.060	0.060	0.000	0.000	0.000	0.000
215	A	216	ILE	0	-0.003	-0.016	21.228	0.035	0.035	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.843	-0.902	22.235	-0.189	-0.189	0.000	0.000	0.000	0.000
217	A	218	ARG	1	0.908	0.961	20.805	0.198	0.198	0.000	0.000	0.000	0.000
218	A	219	LEU	0	0.010	0.014	20.242	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.898	0.917	21.019	0.146	0.146	0.000	0.000	0.000	0.000
220	A	221	ASN	0	0.009	0.002	18.588	-0.012	-0.012	0.000	0.000	0.000	0.000
221	A	222	PHE	0	-0.018	-0.005	14.882	-0.049	-0.049	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.812	0.878	16.095	0.099	0.099	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.063	0.044	17.191	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	225	PHE	0	-0.009	0.002	8.266	-0.023	-0.023	0.000	0.000	0.000	0.000
225	A	226	PHE	0	-0.053	-0.041	10.372	-0.064	-0.064	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.904	-0.939	13.479	-0.140	-0.140	0.000	0.000	0.000	0.000
227	A	228	GLN	0	-0.071	-0.022	12.644	-0.029	-0.029	0.000	0.000	0.000	0.000
228	A	229	ALA	0	0.005	-0.005	13.683	0.008	0.008	0.000	0.000	0.000	0.000
229	A	230	THR	0	-0.005	-0.012	10.602	-0.064	-0.064	0.000	0.000	0.000	0.000
230	A	231	GLN	0	-0.052	-0.031	10.803	0.037	0.037	0.000	0.000	0.000	0.000
231	A	232	PRO	0	-0.010	-0.002	9.300	-0.023	-0.023	0.000	0.000	0.000	0.000
232	A	233	SER	0	-0.005	0.004	8.316	-0.124	-0.124	0.000	0.000	0.000	0.000
233	A	234	LEU	0	0.009	0.007	7.294	0.450	0.450	0.000	0.000	0.000	0.000
234	A	235	THR	0	0.008	-0.013	4.134	-0.027	0.064	-0.001	-0.009	-0.081	0.000
235	A	236	ASP	-1	-0.867	-0.940	7.272	-0.884	-0.884	0.000	0.000	0.000	0.000
236	A	237	LYS	1	0.890	0.922	6.911	0.810	0.810	0.000	0.000	0.000	0.000
237	A	238	SER	0	-0.026	-0.009	2.184	-1.585	-0.210	1.170	-1.275	-1.270	-0.002
238	A	239	TYR	0	0.015	0.008	3.410	-2.021	-1.176	0.018	-0.376	-0.487	0.001
239	A	240	ALA	0	0.031	0.025	2.629	10.016	7.296	6.503	-1.402	-2.380	-0.009
240	A	241	ALA	0	0.009	-0.009	4.363	-0.594	-0.464	0.003	-0.063	-0.070	0.000
241	A	242	LEU	0	-0.012	0.002	6.712	-0.026	-0.026	0.000	0.000	0.000	0.000
242	A	243	PRO	0	0.048	0.026	7.638	-0.021	-0.021	0.000	0.000	0.000	0.000
243	A	244	PHE	0	-0.013	-0.001	3.571	-0.024	0.214	0.005	-0.045	-0.199	0.000
244	A	245	ALA	0	0.050	0.027	8.705	0.241	0.241	0.000	0.000	0.000	0.000
245	A	246	ASN	0	-0.089	-0.046	10.095	-0.056	-0.056	0.000	0.000	0.000	0.000
246	A	247	SER	0	-0.022	-0.020	9.432	0.069	0.069	0.000	0.000	0.000	0.000
247	A	248	PRO	0	-0.049	-0.020	10.550	0.041	0.041	0.000	0.000	0.000	0.000
248	A	249	GLU	-1	-0.836	-0.911	13.485	-0.147	-0.147	0.000	0.000	0.000	0.000
249	A	250	ASN	0	-0.114	-0.057	16.654	0.012	0.012	0.000	0.000	0.000	0.000
250	A	251	GLN	0	-0.029	-0.013	10.879	0.110	0.110	0.000	0.000	0.000	0.000
251	A	252	PRO	0	-0.015	0.004	15.188	-0.016	-0.016	0.000	0.000	0.000	0.000
252	A	253	HIS	0	0.017	0.007	15.472	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	254	PHE	0	0.011	0.006	12.535	0.032	0.032	0.000	0.000	0.000	0.000
254	A	255	GLU	-1	-0.897	-0.921	15.264	0.073	0.073	0.000	0.000	0.000	0.000
255	A	256	SER	0	-0.072	-0.076	14.577	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	257	LEU	0	0.037	0.017	8.224	0.027	0.027	0.000	0.000	0.000	0.000
257	A	258	SER	0	-0.070	-0.053	10.836	0.088	0.088	0.000	0.000	0.000	0.000
258	A	259	SER	0	-0.049	-0.041	13.278	0.029	0.029	0.000	0.000	0.000	0.000
259	A	260	LEU	0	0.000	0.013	7.463	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	LEU	0	-0.017	-0.014	6.893	0.048	0.048	0.000	0.000	0.000	0.000
261	A	262	ASP	-1	-0.786	-0.858	10.227	0.196	0.196	0.000	0.000	0.000	0.000
262	A	263	PHE	0	-0.040	-0.020	11.842	-0.023	-0.023	0.000	0.000	0.000	0.000
263	A	264	TYR	0	-0.001	-0.006	6.812	0.084	0.084	0.000	0.000	0.000	0.000
264	A	265	TYR	0	-0.005	0.003	6.521	0.027	0.027	0.000	0.000	0.000	0.000
265	A	266	GLN	0	-0.029	0.006	11.660	-0.044	-0.044	0.000	0.000	0.000	0.000
266	A	267	ASP	-1	-0.971	-0.975	14.188	0.175	0.175	0.000	0.000	0.000	0.000
267	A	268	LYS	1	0.909	0.954	13.049	-0.226	-0.226	0.000	0.000	0.000	0.000

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