FMO DATABASE

FMODB ID: N93VQ

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	OptH
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	-3677522.461844
FMO2-HF: Nuclear repulsion	3571887.86765
FMO2-HF: Total energy	-105634.594194
FMO2-MP2: Total energy	-105949.023748

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.
-30.452	-34.082	39.055	-18.924	-16.501	-0.09

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 : 0.006 / q_NPA : -0.002

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	-0.772	-0.876	3.260	-4.191	2.163	0.150	-3.430	-3.075	0.021
4	A	5	GLY	0	0.024	0.003	4.578	-1.634	-1.519	0.000	-0.026	-0.089	0.000
5	A	6	PHE	0	0.047	0.016	5.359	-0.279	-0.279	0.000	0.000	0.000	0.000
6	A	7	PHE	0	0.033	0.021	4.072	-0.561	-0.261	-0.001	-0.061	-0.239	0.000
7	A	8	LEU	0	-0.042	-0.014	6.349	0.092	0.092	0.000	0.000	0.000	0.000
8	A	9	HIS	0	0.047	0.055	9.478	-0.059	-0.059	0.000	0.000	0.000	0.000
9	A	10	HIS	1	0.853	0.915	8.962	1.188	1.188	0.000	0.000	0.000	0.000
10	A	11	MET	0	-0.001	0.002	9.569	0.139	0.139	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.005	-0.015	11.304	0.152	0.152	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.025	-0.009	14.208	0.063	0.063	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.772	-0.874	13.217	-0.698	-0.698	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.018	-0.020	14.467	0.074	0.074	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.866	0.928	17.052	0.248	0.248	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.014	0.018	19.120	0.030	0.030	0.000	0.000	0.000	0.000
17	A	18	ASN	0	-0.063	-0.039	18.365	0.046	0.046	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.050	-0.034	19.328	0.029	0.029	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.760	-0.862	22.734	-0.128	-0.128	0.000	0.000	0.000	0.000
20	A	21	GLY	0	-0.001	0.007	24.391	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	22	GLY	0	-0.061	-0.036	26.359	0.006	0.006	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.941	0.960	27.486	0.086	0.086	0.000	0.000	0.000	0.000
23	A	24	ILE	0	0.052	0.030	25.864	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	25	GLN	0	-0.093	-0.044	28.367	0.003	0.003	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.900	0.936	28.353	0.060	0.060	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.079	0.059	25.352	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.049	-0.039	25.230	0.016	0.016	0.000	0.000	0.000	0.000
28	A	29	GLN	0	0.102	0.061	23.216	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.062	-0.006	21.408	0.010	0.010	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.046	0.014	19.819	0.001	0.001	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.867	-0.937	21.239	0.073	0.073	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.035	-0.037	17.698	0.030	0.030	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.849	-0.913	15.425	0.020	0.020	0.000	0.000	0.000	0.000
34	A	35	ILE	0	0.028	0.009	18.933	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.022	-0.006	19.564	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.016	0.000	21.591	0.016	0.016	0.000	0.000	0.000	0.000
37	A	38	ASN	0	-0.050	-0.023	23.123	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	39	ILE	0	0.067	0.032	22.388	0.015	0.015	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.854	0.922	26.100	0.105	0.105	0.000	0.000	0.000	0.000
40	A	41	SER	0	0.059	0.026	25.323	0.015	0.015	0.000	0.000	0.000	0.000
41	A	42	ASN	0	0.091	0.061	24.811	0.010	0.010	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.872	0.927	28.599	0.115	0.115	0.000	0.000	0.000	0.000
43	A	44	GLN	0	0.038	0.024	25.554	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.057	-0.024	26.980	0.010	0.010	0.000	0.000	0.000	0.000
45	A	46	HIS	0	0.056	0.045	21.644	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.896	0.956	20.867	0.186	0.186	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.024	0.025	16.925	-0.035	-0.035	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.027	-0.012	13.631	0.042	0.042	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.003	-0.005	15.323	-0.026	-0.026	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.022	-0.020	13.055	0.054	0.054	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.032	0.015	13.267	0.035	0.035	0.000	0.000	0.000	0.000
52	A	53	HIS	0	0.024	0.024	13.218	0.090	0.090	0.000	0.000	0.000	0.000
53	A	54	SER	0	-0.009	-0.008	12.294	0.036	0.036	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.067	-0.046	10.468	0.122	0.122	0.000	0.000	0.000	0.000
55	A	56	PHE	0	0.018	-0.009	9.097	0.108	0.108	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.006	0.028	10.295	-0.139	-0.139	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.867	0.931	8.657	0.214	0.214	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.016	-0.006	10.192	0.072	0.072	0.000	0.000	0.000	0.000
59	A	60	GLN	0	0.066	0.013	11.312	-0.167	-0.167	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.028	0.016	13.494	0.103	0.103	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.049	-0.066	15.409	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	63	GLN	0	-0.048	-0.041	17.578	0.028	0.028	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.015	-0.002	18.694	0.030	0.030	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.938	-0.969	20.583	-0.087	-0.087	0.000	0.000	0.000	0.000
65	A	66	PHE	0	-0.022	-0.022	18.505	0.009	0.009	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.001	-0.006	24.446	0.003	0.003	0.000	0.000	0.000	0.000
67	A	68	ASN	0	-0.019	-0.015	26.718	0.008	0.008	0.000	0.000	0.000	0.000
68	A	69	PRO	0	-0.063	-0.036	27.181	0.001	0.001	0.000	0.000	0.000	0.000
69	A	70	LYS	1	1.013	1.008	30.386	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.005	0.017	33.311	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	72	PRO	0	-0.014	-0.001	31.318	0.004	0.004	0.000	0.000	0.000	0.000
72	A	73	ASN	0	0.060	0.040	26.986	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.062	0.006	31.268	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	75	PHE	0	0.053	0.046	23.249	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	76	THR	0	0.009	-0.003	27.819	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	77	MET	0	-0.091	-0.048	28.795	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.035	0.017	29.875	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.057	0.037	24.408	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.828	0.904	28.872	0.004	0.004	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.954	0.982	31.002	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	82	TYR	0	0.043	0.024	30.346	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.005	0.000	25.760	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	84	GLN	0	-0.053	-0.023	29.750	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.073	-0.043	31.607	0.004	0.004	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.003	0.015	29.688	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.010	-0.013	29.828	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.027	-0.020	23.275	0.009	0.009	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.930	-0.966	26.702	-0.065	-0.065	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.951	-0.972	24.433	-0.057	-0.057	0.000	0.000	0.000	0.000
90	A	91	ILE	0	-0.053	-0.012	18.286	0.011	0.011	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.859	0.920	19.482	0.065	0.065	0.000	0.000	0.000	0.000
92	A	93	GLN	0	0.004	0.007	11.284	-0.084	-0.084	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.004	-0.007	15.969	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.833	-0.899	15.385	0.203	0.203	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.048	-0.040	9.908	-0.158	-0.158	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.877	-0.941	10.961	0.649	0.649	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.809	0.893	5.671	-1.661	-1.661	0.000	0.000	0.000	0.000
98	A	99	ILE	0	0.007	-0.010	10.577	0.017	0.017	0.000	0.000	0.000	0.000
99	A	100	LEU	0	-0.022	0.003	14.103	-0.047	-0.047	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.913	-0.952	16.037	0.098	0.098	0.000	0.000	0.000	0.000
101	A	102	PHE	0	-0.015	-0.020	17.351	-0.038	-0.038	0.000	0.000	0.000	0.000
102	A	103	SER	0	0.012	0.002	22.209	0.022	0.022	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.035	-0.015	25.718	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	105	SER	0	0.003	0.008	28.182	0.011	0.011	0.000	0.000	0.000	0.000
105	A	106	ASN	0	0.007	-0.034	31.952	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.905	0.974	34.554	0.029	0.029	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.819	-0.905	38.099	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-1.031	-1.030	39.781	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	110	ILE	0	0.010	0.019	42.918	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	111	GLY	0	-0.062	-0.026	42.736	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.907	-0.943	41.575	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	113	HIS	0	-0.094	-0.060	34.769	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	114	ILE	0	0.006	0.005	33.412	0.005	0.005	0.000	0.000	0.000	0.000
114	A	115	GLN	0	-0.016	-0.022	31.781	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.003	0.002	28.557	0.008	0.008	0.000	0.000	0.000	0.000
116	A	117	THR	0	0.016	0.005	23.383	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.053	-0.025	21.135	0.015	0.015	0.000	0.000	0.000	0.000
118	A	119	ILE	0	0.038	0.024	18.725	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.020	-0.008	14.110	0.011	0.011	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.762	-0.873	14.398	0.286	0.286	0.000	0.000	0.000	0.000
121	A	122	ILE	0	0.019	0.010	8.558	0.015	0.015	0.000	0.000	0.000	0.000
122	A	123	MET	0	0.014	-0.012	10.251	0.261	0.261	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.055	0.043	9.959	-0.029	-0.029	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.965	0.951	10.982	-0.569	-0.569	0.000	0.000	0.000	0.000
125	A	126	HIS	0	-0.079	-0.032	14.095	-0.096	-0.096	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.011	0.003	12.461	0.003	0.003	0.000	0.000	0.000	0.000
127	A	128	ASN	0	0.000	-0.038	14.735	-0.055	-0.055	0.000	0.000	0.000	0.000
128	A	129	ILE	0	0.006	0.010	17.129	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	130	ILE	0	0.004	0.007	19.560	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.006	0.015	22.484	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.019	0.006	24.643	0.008	0.008	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.810	-0.896	27.217	0.017	0.017	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.944	0.968	28.262	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.064	-0.038	30.770	0.003	0.003	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.937	-0.966	33.941	0.047	0.047	0.000	0.000	0.000	0.000
136	A	137	GLN	0	0.000	-0.011	27.594	0.010	0.010	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.941	0.987	29.996	-0.048	-0.048	0.000	0.000	0.000	0.000
138	A	139	ILE	0	-0.033	-0.015	25.626	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	140	ILE	0	-0.013	-0.009	28.476	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.818	-0.929	27.438	0.076	0.076	0.000	0.000	0.000	0.000
141	A	142	ALA	0	-0.022	-0.009	23.333	0.004	0.004	0.000	0.000	0.000	0.000
142	A	143	ILE	0	-0.059	0.004	19.531	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.843	0.930	16.953	-0.289	-0.289	0.000	0.000	0.000	0.000
144	A	145	HIS	0	-0.022	-0.004	22.913	0.018	0.018	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.032	-0.017	22.281	0.011	0.011	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.035	0.021	25.700	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	148	PHE	0	0.007	0.003	27.986	0.012	0.012	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.003	-0.027	28.145	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	150	GLN	0	-0.035	0.010	30.209	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	151	ASN	0	0.007	-0.017	26.064	0.019	0.019	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.055	-0.022	25.158	0.018	0.018	0.000	0.000	0.000	0.000
152	A	153	TYR	0	0.053	0.039	19.745	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.763	0.866	19.506	-0.261	-0.261	0.000	0.000	0.000	0.000
154	A	155	THR	0	0.008	0.007	26.129	0.010	0.010	0.000	0.000	0.000	0.000
155	A	156	ILE	0	-0.035	-0.012	21.834	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	157	LEU	0	0.061	0.015	26.080	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.051	0.034	29.143	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	159	GLY	0	-0.020	-0.004	31.220	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	SER	0	-0.046	-0.033	29.035	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	THR	0	-0.010	-0.008	29.915	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	162	TYR	0	-0.010	-0.014	19.917	0.008	0.008	0.000	0.000	0.000	0.000
162	A	163	ILE	0	0.004	0.011	24.826	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	164	ARG	1	0.873	0.935	18.923	-0.200	-0.200	0.000	0.000	0.000	0.000
164	A	165	PRO	0	-0.096	-0.037	16.628	0.002	0.002	0.000	0.000	0.000	0.000
165	A	166	PRO	0	0.009	-0.007	18.500	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.817	-0.906	18.599	0.275	0.275	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.012	0.002	15.133	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	169	HIS	0	0.005	-0.015	18.251	-0.034	-0.034	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.088	-0.032	14.503	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.002	-0.015	16.298	-0.033	-0.033	0.000	0.000	0.000	0.000
171	A	172	ASN	0	0.109	0.051	14.884	0.013	0.013	0.000	0.000	0.000	0.000
172	A	173	PRO	0	-0.019	0.001	11.945	-0.026	-0.026	0.000	0.000	0.000	0.000
173	A	174	TYR	0	0.021	-0.009	11.412	-0.066	-0.066	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.028	-0.013	16.741	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	176	VAL	0	-0.041	0.011	18.224	0.015	0.015	0.000	0.000	0.000	0.000
176	A	177	SER	0	0.042	0.023	20.615	-0.025	-0.025	0.000	0.000	0.000	0.000
177	A	178	ASP	-1	-0.814	-0.924	23.545	-0.079	-0.079	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.948	-0.971	25.173	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.890	0.962	22.591	-0.072	-0.072	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.004	-0.012	18.639	0.012	0.012	0.000	0.000	0.000	0.000
181	A	182	PHE	0	-0.010	-0.014	21.994	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.860	-0.945	24.663	0.052	0.052	0.000	0.000	0.000	0.000
183	A	184	ILE	0	-0.028	0.001	18.821	0.010	0.010	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.027	-0.009	17.640	0.006	0.006	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.062	-0.017	21.342	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	187	THR	0	-0.067	-0.045	24.370	0.006	0.006	0.000	0.000	0.000	0.000
187	A	188	GLN	0	-0.021	-0.005	20.632	0.029	0.029	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.897	-0.945	18.724	0.138	0.138	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.009	0.005	16.813	0.024	0.024	0.000	0.000	0.000	0.000
190	A	191	SER	0	0.001	0.009	15.461	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	192	PRO	0	0.065	0.014	10.111	0.043	0.043	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.921	0.964	10.860	-0.730	-0.730	0.000	0.000	0.000	0.000
193	A	194	ASN	0	0.009	-0.020	12.612	0.120	0.120	0.000	0.000	0.000	0.000
194	A	195	LEU	0	0.024	0.015	11.661	0.014	0.014	0.000	0.000	0.000	0.000
195	A	196	GLN	0	-0.101	-0.064	6.864	-0.371	-0.371	0.000	0.000	0.000	0.000
196	A	197	GLN	0	-0.020	0.009	10.661	0.122	0.122	0.000	0.000	0.000	0.000
197	A	198	VAL	0	-0.005	0.017	14.026	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	199	PHE	0	-0.002	-0.001	12.195	-0.074	-0.074	0.000	0.000	0.000	0.000
199	A	200	GLN	0	0.074	0.036	11.790	0.120	0.120	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.003	0.001	8.364	-0.115	-0.115	0.000	0.000	0.000	0.000
201	A	202	LEU	0	0.003	0.015	6.454	0.098	0.098	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.041	0.005	2.977	-1.173	0.230	0.152	-0.765	-0.790	0.008
203	A	204	ARG	1	0.916	0.946	4.068	-3.336	-3.211	-0.001	-0.013	-0.111	0.000
204	A	205	ASP	-1	-0.814	-0.883	1.800	-10.998	-18.925	22.107	-7.597	-6.582	-0.068
205	A	206	THR	0	0.044	-0.017	3.323	-0.548	-0.062	0.001	-0.232	-0.254	0.000
206	A	207	ALA	0	-0.034	-0.014	5.227	0.436	0.481	-0.001	-0.001	-0.043	0.000
207	A	208	SER	0	-0.039	-0.042	7.453	0.137	0.137	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.857	-0.902	8.012	-0.739	-0.739	0.000	0.000	0.000	0.000
209	A	210	LEU	0	-0.017	-0.006	9.304	0.151	0.151	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.003	-0.009	11.293	0.081	0.081	0.000	0.000	0.000	0.000
211	A	212	ASN	0	-0.053	-0.018	12.856	0.112	0.112	0.000	0.000	0.000	0.000
212	A	213	HIS	0	0.013	0.012	12.739	0.093	0.093	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.050	-0.019	14.942	0.032	0.032	0.000	0.000	0.000	0.000
214	A	215	GLN	0	0.046	0.017	18.175	0.046	0.046	0.000	0.000	0.000	0.000
215	A	216	ILE	0	-0.015	-0.021	21.130	0.024	0.024	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.874	-0.927	22.097	-0.155	-0.155	0.000	0.000	0.000	0.000
217	A	218	ARG	1	0.902	0.958	20.624	0.036	0.036	0.000	0.000	0.000	0.000
218	A	219	LEU	0	0.032	0.016	20.145	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.966	0.969	20.911	0.122	0.122	0.000	0.000	0.000	0.000
220	A	221	ASN	0	-0.009	-0.007	18.467	-0.050	-0.050	0.000	0.000	0.000	0.000
221	A	222	PHE	0	-0.023	-0.002	14.725	-0.055	-0.055	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.846	0.891	16.083	0.085	0.085	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.059	0.044	17.248	-0.030	-0.030	0.000	0.000	0.000	0.000
224	A	225	PHE	0	-0.005	0.006	8.172	-0.055	-0.055	0.000	0.000	0.000	0.000
225	A	226	PHE	0	-0.066	-0.045	10.458	-0.131	-0.131	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.898	-0.935	13.565	-0.330	-0.330	0.000	0.000	0.000	0.000
227	A	228	GLN	0	-0.069	-0.025	12.714	-0.030	-0.030	0.000	0.000	0.000	0.000
228	A	229	ALA	0	0.019	0.001	13.882	-0.048	-0.048	0.000	0.000	0.000	0.000
229	A	230	THR	0	0.002	-0.003	10.299	-0.108	-0.108	0.000	0.000	0.000	0.000
230	A	231	GLN	0	-0.071	-0.043	10.495	0.197	0.197	0.000	0.000	0.000	0.000
231	A	232	PRO	0	-0.002	-0.002	8.463	-0.202	-0.202	0.000	0.000	0.000	0.000
232	A	233	SER	0	0.015	0.019	7.353	0.227	0.227	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.023	-0.014	6.382	-0.514	-0.514	0.000	0.000	0.000	0.000
234	A	235	THR	0	0.018	-0.004	4.728	-0.165	-0.076	-0.001	-0.009	-0.079	0.000
235	A	236	ASP	-1	-0.870	-0.950	7.322	-0.042	-0.042	0.000	0.000	0.000	0.000
236	A	237	LYS	1	0.882	0.925	6.909	-0.455	-0.455	0.000	0.000	0.000	0.000
237	A	238	SER	0	-0.039	-0.009	2.803	-0.185	1.014	0.461	-0.674	-0.986	-0.005
238	A	239	TYR	0	0.051	-0.010	3.281	-1.553	-0.200	0.035	-0.659	-0.729	-0.001
239	A	240	ALA	0	0.033	0.033	1.752	-5.489	-13.001	16.144	-5.398	-3.234	-0.045
240	A	241	ALA	0	0.009	-0.005	3.560	1.474	1.638	0.009	-0.035	-0.138	0.000
241	A	242	LEU	0	-0.031	-0.008	6.438	0.644	0.644	0.000	0.000	0.000	0.000
242	A	243	PRO	0	0.050	0.031	7.221	-0.337	-0.337	0.000	0.000	0.000	0.000
243	A	244	PHE	0	-0.013	0.001	3.721	-0.036	0.140	0.000	-0.024	-0.152	0.000
244	A	245	ALA	0	0.042	0.017	8.908	0.172	0.172	0.000	0.000	0.000	0.000
245	A	246	ASN	0	-0.099	-0.055	10.793	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	247	SER	0	-0.006	-0.005	9.379	0.003	0.003	0.000	0.000	0.000	0.000
247	A	248	PRO	0	-0.060	-0.027	10.267	0.048	0.048	0.000	0.000	0.000	0.000
248	A	249	GLU	-1	-0.885	-0.943	13.406	-0.277	-0.277	0.000	0.000	0.000	0.000
249	A	250	ASN	0	-0.064	-0.028	16.415	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	251	GLN	0	0.014	0.006	10.554	-0.112	-0.112	0.000	0.000	0.000	0.000
251	A	252	PRO	0	-0.012	0.010	14.477	0.017	0.017	0.000	0.000	0.000	0.000
252	A	253	HIS	0	0.020	0.009	14.538	-0.079	-0.079	0.000	0.000	0.000	0.000
253	A	254	PHE	0	-0.003	0.001	11.544	0.033	0.033	0.000	0.000	0.000	0.000
254	A	255	GLU	-1	-0.901	-0.948	14.256	-0.505	-0.505	0.000	0.000	0.000	0.000
255	A	256	SER	0	-0.051	-0.045	13.778	0.020	0.020	0.000	0.000	0.000	0.000
256	A	257	LEU	0	0.048	0.027	7.546	-0.064	-0.064	0.000	0.000	0.000	0.000
257	A	258	SER	0	-0.039	-0.038	10.180	-0.045	-0.045	0.000	0.000	0.000	0.000
258	A	259	SER	0	-0.040	-0.013	12.780	0.025	0.025	0.000	0.000	0.000	0.000
259	A	260	LEU	0	-0.001	0.016	6.589	0.038	0.038	0.000	0.000	0.000	0.000
260	A	261	LEU	0	-0.027	-0.021	6.641	0.051	0.051	0.000	0.000	0.000	0.000
261	A	262	ASP	-1	-0.770	-0.834	10.256	-0.196	-0.196	0.000	0.000	0.000	0.000
262	A	263	PHE	0	-0.039	-0.016	11.560	0.084	0.084	0.000	0.000	0.000	0.000
263	A	264	TYR	0	-0.004	-0.013	7.097	0.086	0.086	0.000	0.000	0.000	0.000
264	A	265	TYR	0	-0.016	0.025	6.396	0.001	0.001	0.000	0.000	0.000	0.000
265	A	266	GLN	0	-0.009	0.015	11.671	0.067	0.067	0.000	0.000	0.000	0.000
266	A	267	ASP	-1	-0.951	-0.960	13.944	-0.022	-0.022	0.000	0.000	0.000	0.000
267	A	268	LYS	1	0.885	0.938	12.363	-0.011	-0.011	0.000	0.000	0.000	0.000

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