FMO DATABASE

FMODB ID: QY5ZY

Calculation Name: 3DMP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DMP

Chain ID: A

ChEMBL ID:

UniProt ID: Q63VS8

Base Structure: X-ray

Registration Date: 2023-06-26

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	214
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2486954.090103
FMO2-HF: Nuclear repulsion	2403794.068574
FMO2-HF: Total energy	-83160.021529
FMO2-MP2: Total energy	-83403.538498

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.
-15.999	-9.943	2.363	-3.707	-4.71	-0.029

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 : -0.028 / 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	LYS	1	0.939	0.997	3.886	4.534	6.299	-0.017	-0.894	-0.853	0.002
4	A	3	GLN	0	-0.042	-0.031	6.148	0.319	0.319	0.000	0.000	0.000	0.000
5	A	4	ASP	-1	-0.773	-0.862	9.910	-0.994	-0.994	0.000	0.000	0.000	0.000
6	A	5	SER	0	-0.020	-0.012	13.248	0.047	0.047	0.000	0.000	0.000	0.000
7	A	6	ARG	1	0.846	0.897	16.222	0.932	0.932	0.000	0.000	0.000	0.000
8	A	7	PHE	0	-0.004	0.004	15.216	0.053	0.053	0.000	0.000	0.000	0.000
9	A	8	PRO	0	0.048	0.023	14.684	-0.157	-0.157	0.000	0.000	0.000	0.000
10	A	9	ASN	0	0.003	-0.017	14.135	-0.074	-0.074	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.010	0.011	12.254	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	11	PHE	0	-0.038	-0.020	8.271	-0.062	-0.062	0.000	0.000	0.000	0.000
13	A	12	ILE	0	0.004	-0.002	7.141	0.124	0.124	0.000	0.000	0.000	0.000
14	A	13	LEU	0	0.004	0.005	4.780	-1.916	-1.862	-0.001	-0.030	-0.023	0.000
15	A	14	ASP	-1	-0.858	-0.941	2.452	-16.713	-14.703	2.136	-2.051	-2.095	-0.025
16	A	15	HIS	0	0.058	0.042	2.899	-0.750	0.614	0.220	-0.494	-1.090	-0.004
17	A	16	PRO	0	0.045	0.010	3.471	0.380	0.494	0.012	0.031	-0.156	0.000
18	A	17	LEU	0	-0.006	-0.008	6.721	-0.028	-0.028	0.000	0.000	0.000	0.000
19	A	18	ILE	0	0.012	0.017	5.830	0.199	0.199	0.000	0.000	0.000	0.000
20	A	19	GLN	0	0.005	-0.015	5.353	0.745	0.745	0.000	0.000	0.000	0.000
21	A	20	HIS	0	-0.005	0.019	9.021	0.216	0.216	0.000	0.000	0.000	0.000
22	A	21	LYS	1	0.828	0.893	11.572	0.405	0.405	0.000	0.000	0.000	0.000
23	A	22	LEU	0	0.040	0.017	11.366	0.090	0.090	0.000	0.000	0.000	0.000
24	A	23	THR	0	-0.035	-0.028	12.779	0.093	0.093	0.000	0.000	0.000	0.000
25	A	24	HIS	0	-0.054	-0.037	15.068	0.137	0.137	0.000	0.000	0.000	0.000
26	A	25	MET	0	-0.025	0.015	15.430	0.070	0.070	0.000	0.000	0.000	0.000
27	A	26	ARG	1	0.765	0.845	13.468	1.042	1.042	0.000	0.000	0.000	0.000
28	A	27	ASP	-1	-0.875	-0.915	18.806	-0.285	-0.285	0.000	0.000	0.000	0.000
29	A	28	LYS	1	0.854	0.908	21.562	0.251	0.251	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.833	-0.896	24.866	-0.215	-0.215	0.000	0.000	0.000	0.000
31	A	30	THR	0	-0.092	-0.054	20.719	0.042	0.042	0.000	0.000	0.000	0.000
32	A	31	SER	0	0.039	0.014	23.888	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	32	THR	0	0.065	0.022	24.982	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	33	ARG	1	0.914	0.959	25.593	0.127	0.127	0.000	0.000	0.000	0.000
35	A	34	THR	0	0.018	0.004	20.971	0.003	0.003	0.000	0.000	0.000	0.000
36	A	35	PHE	0	0.024	0.011	20.532	-0.028	-0.028	0.000	0.000	0.000	0.000
37	A	36	ARG	1	0.848	0.911	20.502	0.202	0.202	0.000	0.000	0.000	0.000
38	A	37	GLU	-1	-0.872	-0.917	20.760	-0.239	-0.239	0.000	0.000	0.000	0.000
39	A	38	LEU	0	-0.004	-0.004	16.484	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	39	LEU	0	0.031	0.016	15.689	-0.097	-0.097	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.816	0.908	16.189	0.178	0.178	0.000	0.000	0.000	0.000
42	A	41	GLU	-1	-0.794	-0.890	14.676	-0.277	-0.277	0.000	0.000	0.000	0.000
43	A	42	ILE	0	0.000	-0.003	10.436	-0.036	-0.036	0.000	0.000	0.000	0.000
44	A	43	THR	0	-0.021	-0.030	11.277	-0.142	-0.142	0.000	0.000	0.000	0.000
45	A	44	LEU	0	0.003	0.027	12.873	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	45	LEU	0	-0.027	-0.021	8.526	0.053	0.053	0.000	0.000	0.000	0.000
47	A	46	MET	0	-0.036	-0.016	7.919	-0.153	-0.153	0.000	0.000	0.000	0.000
48	A	47	GLY	0	0.066	0.026	8.976	-0.060	-0.060	0.000	0.000	0.000	0.000
49	A	48	TYR	0	-0.032	0.002	7.381	0.306	0.306	0.000	0.000	0.000	0.000
50	A	49	GLU	-1	-0.820	-0.888	3.624	0.313	0.976	0.014	-0.267	-0.409	-0.002
51	A	50	ILE	0	-0.021	-0.010	6.512	0.084	0.084	0.000	0.000	0.000	0.000
52	A	51	THR	0	-0.075	-0.060	9.301	0.257	0.257	0.000	0.000	0.000	0.000
53	A	52	ARG	1	0.801	0.870	4.659	-1.558	-1.472	-0.001	-0.002	-0.084	0.000
54	A	53	ASN	0	-0.020	-0.002	8.829	0.310	0.310	0.000	0.000	0.000	0.000
55	A	54	LEU	0	-0.011	0.001	12.115	-0.054	-0.054	0.000	0.000	0.000	0.000
56	A	55	PRO	0	-0.019	-0.010	15.328	0.070	0.070	0.000	0.000	0.000	0.000
57	A	56	ILE	0	-0.021	0.001	17.363	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	57	THR	0	-0.046	-0.023	20.139	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	58	THR	0	-0.013	-0.021	23.830	0.019	0.019	0.000	0.000	0.000	0.000
60	A	59	LYS	1	0.934	0.965	26.535	-0.091	-0.091	0.000	0.000	0.000	0.000
61	A	60	ARG	1	0.807	0.884	29.140	-0.116	-0.116	0.000	0.000	0.000	0.000
62	A	61	VAL	0	-0.023	-0.017	28.826	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.931	-0.951	32.012	0.103	0.103	0.000	0.000	0.000	0.000
64	A	63	THR	0	-0.015	-0.023	30.761	0.000	0.000	0.000	0.000	0.000	0.000
65	A	64	PRO	0	-0.013	-0.031	33.307	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	65	LEU	0	-0.054	-0.014	33.895	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	66	VAL	0	-0.009	0.003	33.815	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.817	-0.876	34.388	0.117	0.117	0.000	0.000	0.000	0.000
69	A	68	ILE	0	-0.016	-0.011	28.139	0.011	0.011	0.000	0.000	0.000	0.000
70	A	69	ASP	-1	-0.795	-0.887	28.882	0.135	0.135	0.000	0.000	0.000	0.000
71	A	70	ALA	0	0.003	0.014	26.270	0.023	0.023	0.000	0.000	0.000	0.000
72	A	71	PRO	0	0.027	0.006	21.213	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	72	VAL	0	-0.046	-0.022	22.384	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	73	ILE	0	0.086	0.035	16.899	0.006	0.006	0.000	0.000	0.000	0.000
75	A	74	ALA	0	0.010	0.010	21.012	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	75	GLY	0	0.036	0.011	21.268	-0.026	-0.026	0.000	0.000	0.000	0.000
77	A	76	LYS	1	0.968	0.979	22.330	0.002	0.002	0.000	0.000	0.000	0.000
78	A	77	LYS	1	0.822	0.914	22.635	0.037	0.037	0.000	0.000	0.000	0.000
79	A	78	LEU	0	0.022	0.023	17.015	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	79	ALA	0	-0.022	-0.011	21.634	0.028	0.028	0.000	0.000	0.000	0.000
81	A	80	ILE	0	0.022	0.028	18.270	-0.038	-0.038	0.000	0.000	0.000	0.000
82	A	81	VAL	0	-0.024	-0.026	21.164	0.044	0.044	0.000	0.000	0.000	0.000
83	A	82	PRO	0	0.004	0.018	22.413	-0.043	-0.043	0.000	0.000	0.000	0.000
84	A	83	VAL	0	0.041	0.021	22.910	0.043	0.043	0.000	0.000	0.000	0.000
85	A	84	LEU	0	-0.060	-0.013	25.033	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	85	ARG	1	0.961	0.962	27.895	0.263	0.263	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.045	0.011	23.380	0.011	0.011	0.000	0.000	0.000	0.000
88	A	87	GLY	0	0.077	0.042	21.418	-0.023	-0.023	0.000	0.000	0.000	0.000
89	A	88	VAL	0	-0.050	-0.029	21.591	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	89	GLY	0	0.026	0.012	21.950	0.011	0.011	0.000	0.000	0.000	0.000
91	A	90	MET	0	-0.028	0.006	16.103	0.005	0.005	0.000	0.000	0.000	0.000
92	A	91	SER	0	0.008	-0.002	18.155	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	92	ASP	-1	-0.846	-0.903	20.456	-0.243	-0.243	0.000	0.000	0.000	0.000
94	A	93	GLY	0	0.087	0.052	17.065	0.038	0.038	0.000	0.000	0.000	0.000
95	A	94	LEU	0	-0.019	-0.018	14.064	0.027	0.027	0.000	0.000	0.000	0.000
96	A	95	LEU	0	-0.066	-0.034	17.285	0.047	0.047	0.000	0.000	0.000	0.000
97	A	96	GLU	-1	-0.940	-0.979	18.587	-0.134	-0.134	0.000	0.000	0.000	0.000
98	A	97	LEU	0	-0.057	-0.007	13.068	0.049	0.049	0.000	0.000	0.000	0.000
99	A	98	ILE	0	-0.035	-0.023	16.206	0.063	0.063	0.000	0.000	0.000	0.000
100	A	99	PRO	0	0.049	0.030	19.577	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	100	SER	0	-0.115	-0.059	22.831	0.009	0.009	0.000	0.000	0.000	0.000
102	A	101	ALA	0	0.006	0.012	21.135	0.009	0.009	0.000	0.000	0.000	0.000
103	A	102	ARG	1	0.804	0.899	23.298	0.113	0.113	0.000	0.000	0.000	0.000
104	A	103	VAL	0	0.036	0.014	24.164	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	104	GLY	0	-0.043	-0.021	25.508	0.023	0.023	0.000	0.000	0.000	0.000
106	A	105	HIS	0	0.003	-0.005	26.240	-0.027	-0.027	0.000	0.000	0.000	0.000
107	A	106	ILE	0	0.024	0.008	25.569	0.023	0.023	0.000	0.000	0.000	0.000
108	A	107	GLY	0	0.022	0.010	28.088	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	108	VAL	0	-0.004	-0.027	28.782	0.021	0.021	0.000	0.000	0.000	0.000
110	A	109	TYR	0	0.054	0.020	29.282	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	110	ARG	1	0.893	0.966	30.278	0.189	0.189	0.000	0.000	0.000	0.000
112	A	111	ALA	0	-0.075	-0.035	30.832	0.019	0.019	0.000	0.000	0.000	0.000
113	A	112	ASP	-1	-0.848	-0.913	31.603	-0.281	-0.281	0.000	0.000	0.000	0.000
114	A	113	ASP	-1	-0.858	-0.929	31.391	-0.300	-0.300	0.000	0.000	0.000	0.000
115	A	114	HIS	0	-0.010	-0.011	33.379	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	115	ARG	1	0.893	0.936	34.651	0.207	0.207	0.000	0.000	0.000	0.000
117	A	116	PRO	0	0.066	0.043	31.519	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	117	VAL	0	-0.065	-0.031	33.170	0.023	0.023	0.000	0.000	0.000	0.000
119	A	118	GLU	-1	-0.703	-0.815	32.538	-0.226	-0.226	0.000	0.000	0.000	0.000
120	A	119	TYR	0	-0.086	-0.043	30.899	0.021	0.021	0.000	0.000	0.000	0.000
121	A	120	LEU	0	-0.020	-0.011	32.880	0.015	0.015	0.000	0.000	0.000	0.000
122	A	121	VAL	0	0.042	0.040	30.919	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	122	ARG	1	0.842	0.913	31.100	0.181	0.181	0.000	0.000	0.000	0.000
124	A	123	LEU	0	0.050	0.025	27.443	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	124	PRO	0	0.011	0.001	26.472	0.016	0.016	0.000	0.000	0.000	0.000
126	A	125	ASP	-1	-0.800	-0.889	29.568	-0.112	-0.112	0.000	0.000	0.000	0.000
127	A	126	LEU	0	0.040	0.033	28.856	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	127	GLU	-1	-0.895	-0.952	28.295	-0.128	-0.128	0.000	0.000	0.000	0.000
129	A	128	ASP	-1	-0.873	-0.929	25.806	-0.062	-0.062	0.000	0.000	0.000	0.000
130	A	129	ARG	1	0.789	0.906	24.240	0.141	0.141	0.000	0.000	0.000	0.000
131	A	130	ILE	0	0.032	0.022	17.879	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	131	PHE	0	-0.003	-0.016	21.332	0.016	0.016	0.000	0.000	0.000	0.000
133	A	132	ILE	0	0.018	0.004	15.536	-0.037	-0.037	0.000	0.000	0.000	0.000
134	A	133	LEU	0	0.009	0.012	18.751	0.032	0.032	0.000	0.000	0.000	0.000
135	A	134	CYS	0	-0.055	-0.024	18.078	-0.091	-0.091	0.000	0.000	0.000	0.000
136	A	135	ASP	-1	-0.779	-0.922	18.838	-0.457	-0.457	0.000	0.000	0.000	0.000
137	A	136	PRO	0	0.003	-0.002	17.562	-0.084	-0.084	0.000	0.000	0.000	0.000
138	A	137	MET	0	-0.015	-0.001	17.513	-0.122	-0.122	0.000	0.000	0.000	0.000
139	A	138	VAL	0	0.032	0.021	18.250	0.072	0.072	0.000	0.000	0.000	0.000
140	A	139	ALA	0	0.038	0.004	20.084	-0.042	-0.042	0.000	0.000	0.000	0.000
141	A	140	THR	0	0.072	0.026	22.577	-0.021	-0.021	0.000	0.000	0.000	0.000
142	A	141	GLY	0	0.049	0.033	22.941	0.008	0.008	0.000	0.000	0.000	0.000
143	A	142	TYR	0	0.008	0.002	23.943	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	143	SER	0	0.015	0.010	25.569	0.006	0.006	0.000	0.000	0.000	0.000
145	A	144	ALA	0	0.015	0.007	21.472	0.014	0.014	0.000	0.000	0.000	0.000
146	A	145	ALA	0	0.045	0.020	23.565	0.006	0.006	0.000	0.000	0.000	0.000
147	A	146	HIS	0	-0.017	-0.023	25.187	0.033	0.033	0.000	0.000	0.000	0.000
148	A	147	ALA	0	-0.018	-0.012	24.586	0.031	0.031	0.000	0.000	0.000	0.000
149	A	148	ILE	0	0.037	0.020	20.939	0.023	0.023	0.000	0.000	0.000	0.000
150	A	149	ASP	-1	-0.846	-0.934	25.129	-0.287	-0.287	0.000	0.000	0.000	0.000
151	A	150	VAL	0	-0.131	-0.059	28.384	0.031	0.031	0.000	0.000	0.000	0.000
152	A	151	LEU	0	0.014	0.011	24.610	0.026	0.026	0.000	0.000	0.000	0.000
153	A	152	LYS	1	0.972	0.986	25.244	0.366	0.366	0.000	0.000	0.000	0.000
154	A	153	ARG	1	0.785	0.886	29.079	0.258	0.258	0.000	0.000	0.000	0.000
155	A	154	ARG	1	0.718	0.820	31.311	0.217	0.217	0.000	0.000	0.000	0.000
156	A	155	GLY	0	0.026	0.023	31.533	0.012	0.012	0.000	0.000	0.000	0.000
157	A	156	VAL	0	-0.060	-0.019	26.178	0.010	0.010	0.000	0.000	0.000	0.000
158	A	157	PRO	0	0.014	0.004	25.064	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	158	GLY	0	0.050	0.025	23.084	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	159	GLU	-1	-0.844	-0.940	20.145	-0.298	-0.298	0.000	0.000	0.000	0.000
161	A	160	ARG	1	0.759	0.874	19.626	0.192	0.192	0.000	0.000	0.000	0.000
162	A	161	LEU	0	-0.032	-0.013	20.373	0.013	0.013	0.000	0.000	0.000	0.000
163	A	162	MET	0	-0.017	-0.005	14.422	-0.070	-0.070	0.000	0.000	0.000	0.000
164	A	163	PHE	0	0.002	-0.002	16.131	0.095	0.095	0.000	0.000	0.000	0.000
165	A	164	LEU	0	0.013	0.006	11.264	-0.150	-0.150	0.000	0.000	0.000	0.000
166	A	165	ALA	0	0.005	0.003	13.938	0.151	0.151	0.000	0.000	0.000	0.000
167	A	166	LEU	0	-0.029	-0.021	13.175	-0.199	-0.199	0.000	0.000	0.000	0.000
168	A	167	VAL	0	0.009	-0.013	12.961	-0.197	-0.197	0.000	0.000	0.000	0.000
169	A	168	ALA	0	-0.002	0.006	15.164	0.101	0.101	0.000	0.000	0.000	0.000
170	A	169	ALA	0	0.034	0.029	16.706	-0.065	-0.065	0.000	0.000	0.000	0.000
171	A	170	PRO	0	-0.015	-0.009	17.778	0.003	0.003	0.000	0.000	0.000	0.000
172	A	171	GLU	-1	-0.795	-0.909	19.526	-0.567	-0.567	0.000	0.000	0.000	0.000
173	A	172	GLY	0	0.050	0.029	21.878	0.037	0.037	0.000	0.000	0.000	0.000
174	A	173	VAL	0	-0.052	-0.041	16.521	0.003	0.003	0.000	0.000	0.000	0.000
175	A	174	GLN	0	-0.040	-0.017	19.794	-0.022	-0.022	0.000	0.000	0.000	0.000
176	A	175	VAL	0	0.019	0.014	22.602	0.028	0.028	0.000	0.000	0.000	0.000
177	A	176	PHE	0	-0.055	-0.025	18.792	0.020	0.020	0.000	0.000	0.000	0.000
178	A	177	GLN	0	-0.042	-0.052	19.600	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	178	ASP	-1	-0.862	-0.922	22.162	-0.376	-0.376	0.000	0.000	0.000	0.000
180	A	179	ALA	0	-0.038	-0.001	25.509	0.036	0.036	0.000	0.000	0.000	0.000
181	A	180	HIS	0	-0.095	-0.060	22.637	0.036	0.036	0.000	0.000	0.000	0.000
182	A	181	PRO	0	0.074	0.054	21.362	-0.058	-0.058	0.000	0.000	0.000	0.000
183	A	182	ASP	-1	-0.931	-0.964	19.873	-0.409	-0.409	0.000	0.000	0.000	0.000
184	A	183	VAL	0	-0.082	-0.022	19.023	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	184	LYS	1	0.910	0.971	12.930	0.607	0.607	0.000	0.000	0.000	0.000
186	A	185	LEU	0	-0.011	0.008	14.795	0.033	0.033	0.000	0.000	0.000	0.000
187	A	186	TYR	0	0.017	-0.009	8.926	-0.107	-0.107	0.000	0.000	0.000	0.000
188	A	187	VAL	0	-0.016	-0.008	10.245	0.275	0.275	0.000	0.000	0.000	0.000
189	A	188	ALA	0	0.023	0.010	8.519	-0.635	-0.635	0.000	0.000	0.000	0.000
190	A	189	SER	0	-0.077	-0.061	8.906	-0.348	-0.348	0.000	0.000	0.000	0.000
191	A	190	LEU	0	-0.033	-0.004	11.150	0.150	0.150	0.000	0.000	0.000	0.000
192	A	191	ASP	-1	-0.745	-0.820	13.447	-1.093	-1.093	0.000	0.000	0.000	0.000
193	A	192	SER	0	-0.036	-0.050	16.258	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	193	HIS	0	-0.022	0.006	19.295	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	194	LEU	0	-0.027	-0.005	22.235	-0.031	-0.031	0.000	0.000	0.000	0.000
196	A	195	ASP	-1	-0.836	-0.928	24.801	-0.351	-0.351	0.000	0.000	0.000	0.000
197	A	196	ASP	-1	-0.943	-0.977	27.795	-0.291	-0.291	0.000	0.000	0.000	0.000
198	A	197	HIS	0	-0.089	-0.037	30.113	0.022	0.022	0.000	0.000	0.000	0.000
199	A	198	ALA	0	-0.037	-0.008	27.584	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	199	TYR	0	-0.039	-0.040	25.126	-0.029	-0.029	0.000	0.000	0.000	0.000
201	A	200	ILE	0	-0.042	-0.029	18.794	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	201	VAL	0	-0.005	0.020	21.691	0.020	0.020	0.000	0.000	0.000	0.000
203	A	202	PRO	0	-0.002	-0.030	17.863	-0.041	-0.041	0.000	0.000	0.000	0.000
204	A	203	GLY	0	0.013	0.025	18.692	0.050	0.050	0.000	0.000	0.000	0.000
205	A	204	LEU	0	-0.008	-0.024	16.556	-0.032	-0.032	0.000	0.000	0.000	0.000
206	A	205	GLY	0	0.035	0.028	20.476	0.049	0.049	0.000	0.000	0.000	0.000
207	A	206	ASP	-1	-0.756	-0.855	23.588	-0.388	-0.388	0.000	0.000	0.000	0.000
208	A	207	ALA	0	0.019	-0.006	22.076	0.010	0.010	0.000	0.000	0.000	0.000
209	A	208	GLY	0	-0.011	-0.010	23.840	0.012	0.012	0.000	0.000	0.000	0.000
210	A	209	ASP	-1	-0.819	-0.882	27.181	-0.246	-0.246	0.000	0.000	0.000	0.000
211	A	210	ARG	1	0.783	0.887	21.764	0.429	0.429	0.000	0.000	0.000	0.000
212	A	211	LEU	0	-0.019	0.008	22.216	0.011	0.011	0.000	0.000	0.000	0.000
213	A	212	PHE	0	-0.098	-0.059	26.107	0.027	0.027	0.000	0.000	0.000	0.000
214	A	213	GLY	0	-0.067	-0.048	29.898	0.023	0.023	0.000	0.000	0.000	0.000

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