FMO DATABASE

FMODB ID: 3Q8LL

Calculation Name: 1XM3-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XM3

Chain ID: D

ChEMBL ID:

UniProt ID: O31618

Base Structure: X-ray

Registration Date: 2023-06-19

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	249
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2980363.364161
FMO2-HF: Nuclear repulsion	2887648.734626
FMO2-HF: Total energy	-92714.629535
FMO2-MP2: Total energy	-92983.846643

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(D:2:SER)

Summations of interaction energy for fragment #1(D: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.
-11.535	-6.183	2.409	-3.528	-4.232	0.014

Interaction energy analysis for fragmet #1(D:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.022

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	D	4	LEU	0	0.011	0.023	3.847	0.076	2.451	-0.010	-1.200	-1.165	0.006
4	D	5	THR	0	0.008	-0.005	5.700	-1.087	-1.046	-0.001	-0.002	-0.038	0.000
5	D	6	ILE	0	0.027	0.012	7.778	0.052	0.052	0.000	0.000	0.000	0.000
6	D	7	GLY	0	0.039	0.020	11.067	-0.080	-0.080	0.000	0.000	0.000	0.000
7	D	8	GLY	0	-0.049	-0.018	11.856	-0.040	-0.040	0.000	0.000	0.000	0.000
8	D	9	LYS	1	0.923	0.979	12.351	-0.008	-0.008	0.000	0.000	0.000	0.000
9	D	10	SER	0	-0.004	-0.008	7.753	0.058	0.058	0.000	0.000	0.000	0.000
10	D	11	PHE	0	-0.044	-0.040	8.450	-0.135	-0.135	0.000	0.000	0.000	0.000
11	D	12	GLN	0	-0.007	-0.009	8.059	-0.136	-0.136	0.000	0.000	0.000	0.000
12	D	13	SER	0	0.040	0.044	8.556	-0.134	-0.134	0.000	0.000	0.000	0.000
13	D	14	ARG	1	0.840	0.913	2.683	-9.884	-7.549	0.308	-1.268	-1.375	0.011
14	D	15	LEU	0	-0.001	0.006	9.393	0.086	0.086	0.000	0.000	0.000	0.000
15	D	16	LEU	0	0.007	0.025	12.026	-0.061	-0.061	0.000	0.000	0.000	0.000
16	D	17	LEU	0	0.015	0.011	15.368	-0.002	-0.002	0.000	0.000	0.000	0.000
17	D	18	GLY	0	-0.028	-0.015	19.033	-0.004	-0.004	0.000	0.000	0.000	0.000
18	D	19	THR	0	-0.038	-0.032	22.316	-0.014	-0.014	0.000	0.000	0.000	0.000
19	D	20	GLY	0	-0.003	-0.022	25.412	0.007	0.007	0.000	0.000	0.000	0.000
20	D	21	LYS	1	0.802	0.914	24.857	-0.050	-0.050	0.000	0.000	0.000	0.000
21	D	22	TYR	0	0.002	0.010	23.341	0.000	0.000	0.000	0.000	0.000	0.000
22	D	23	PRO	0	0.014	0.011	30.193	0.000	0.000	0.000	0.000	0.000	0.000
23	D	24	SER	0	0.041	0.017	32.305	-0.001	-0.001	0.000	0.000	0.000	0.000
24	D	25	PHE	0	0.052	0.021	31.008	0.001	0.001	0.000	0.000	0.000	0.000
25	D	26	ASP	-1	-0.878	-0.925	30.600	-0.037	-0.037	0.000	0.000	0.000	0.000
26	D	27	ILE	0	0.010	0.004	28.890	-0.005	-0.005	0.000	0.000	0.000	0.000
27	D	28	GLN	0	0.017	0.005	26.494	0.007	0.007	0.000	0.000	0.000	0.000
28	D	29	LYS	1	0.928	0.971	25.791	0.059	0.059	0.000	0.000	0.000	0.000
29	D	30	GLU	-1	-0.923	-0.963	25.405	-0.073	-0.073	0.000	0.000	0.000	0.000
30	D	31	ALA	0	0.008	-0.012	24.059	-0.011	-0.011	0.000	0.000	0.000	0.000
31	D	32	VAL	0	0.008	-0.001	20.884	-0.005	-0.005	0.000	0.000	0.000	0.000
32	D	33	ALA	0	-0.031	0.008	20.312	-0.014	-0.014	0.000	0.000	0.000	0.000
33	D	34	VAL	0	-0.047	-0.027	20.066	-0.025	-0.025	0.000	0.000	0.000	0.000
34	D	35	SER	0	-0.093	-0.058	18.025	-0.012	-0.012	0.000	0.000	0.000	0.000
35	D	36	GLU	-1	-0.928	-0.972	14.344	-0.378	-0.378	0.000	0.000	0.000	0.000
36	D	37	SER	0	-0.106	-0.051	14.750	-0.028	-0.028	0.000	0.000	0.000	0.000
37	D	38	ASP	-1	-0.776	-0.901	12.730	-0.272	-0.272	0.000	0.000	0.000	0.000
38	D	39	ILE	0	-0.054	-0.020	12.378	0.012	0.012	0.000	0.000	0.000	0.000
39	D	40	LEU	0	0.010	0.008	16.299	0.010	0.010	0.000	0.000	0.000	0.000
40	D	41	THR	0	-0.008	-0.003	19.741	0.005	0.005	0.000	0.000	0.000	0.000
41	D	42	PHE	0	0.009	-0.026	21.498	-0.011	-0.011	0.000	0.000	0.000	0.000
42	D	43	ALA	0	0.028	0.027	25.272	0.003	0.003	0.000	0.000	0.000	0.000
43	D	44	VAL	0	0.064	0.026	27.390	-0.007	-0.007	0.000	0.000	0.000	0.000
44	D	45	ARG	1	0.979	0.984	29.847	-0.046	-0.046	0.000	0.000	0.000	0.000
45	D	46	ARG	1	0.881	0.952	29.277	-0.046	-0.046	0.000	0.000	0.000	0.000
46	D	47	MET	0	0.005	0.013	28.947	-0.004	-0.004	0.000	0.000	0.000	0.000
47	D	48	ASN	0	-0.010	-0.016	33.437	0.002	0.002	0.000	0.000	0.000	0.000
48	D	49	ILE	0	-0.048	0.008	30.785	-0.001	-0.001	0.000	0.000	0.000	0.000
49	D	50	PHE	0	0.028	-0.003	33.941	0.005	0.005	0.000	0.000	0.000	0.000
50	D	51	GLU	-1	-0.918	-0.949	37.713	0.021	0.021	0.000	0.000	0.000	0.000
51	D	52	ALA	0	-0.029	-0.009	41.500	-0.002	-0.002	0.000	0.000	0.000	0.000
52	D	53	SER	0	-0.009	-0.019	40.011	0.000	0.000	0.000	0.000	0.000	0.000
53	D	54	GLN	0	-0.069	-0.015	36.087	0.000	0.000	0.000	0.000	0.000	0.000
54	D	55	PRO	0	0.039	0.005	34.581	-0.003	-0.003	0.000	0.000	0.000	0.000
55	D	56	ASN	0	0.082	0.037	31.573	0.007	0.007	0.000	0.000	0.000	0.000
56	D	57	PHE	0	0.013	-0.011	28.795	-0.003	-0.003	0.000	0.000	0.000	0.000
57	D	58	LEU	0	0.028	0.019	25.207	-0.002	-0.002	0.000	0.000	0.000	0.000
58	D	59	GLU	-1	-0.935	-0.958	28.780	-0.019	-0.019	0.000	0.000	0.000	0.000
59	D	60	GLN	0	-0.077	-0.046	30.650	0.001	0.001	0.000	0.000	0.000	0.000
60	D	61	LEU	0	-0.028	-0.013	24.753	-0.009	-0.009	0.000	0.000	0.000	0.000
61	D	62	ASP	-1	-0.887	-0.922	25.748	-0.085	-0.085	0.000	0.000	0.000	0.000
62	D	63	LEU	0	0.041	-0.018	24.169	-0.008	-0.008	0.000	0.000	0.000	0.000
63	D	64	SER	0	-0.059	-0.012	23.134	-0.002	-0.002	0.000	0.000	0.000	0.000
64	D	65	LYS	1	0.893	0.940	20.665	0.099	0.099	0.000	0.000	0.000	0.000
65	D	66	TYR	0	-0.017	-0.007	18.577	-0.011	-0.011	0.000	0.000	0.000	0.000
66	D	67	THR	0	-0.013	0.008	16.142	0.000	0.000	0.000	0.000	0.000	0.000
67	D	68	LEU	0	-0.013	-0.028	18.347	0.018	0.018	0.000	0.000	0.000	0.000
68	D	69	LEU	0	0.034	0.017	16.748	0.009	0.009	0.000	0.000	0.000	0.000
69	D	70	PRO	0	-0.005	0.033	20.250	0.005	0.005	0.000	0.000	0.000	0.000
70	D	71	ASN	0	0.017	-0.011	22.974	0.007	0.007	0.000	0.000	0.000	0.000
71	D	72	THR	0	-0.010	-0.015	24.491	-0.009	-0.009	0.000	0.000	0.000	0.000
72	D	73	ALA	0	0.039	0.038	27.068	-0.003	-0.003	0.000	0.000	0.000	0.000
73	D	74	GLY	0	-0.080	-0.055	28.547	-0.008	-0.008	0.000	0.000	0.000	0.000
74	D	75	ALA	0	-0.054	-0.019	30.400	-0.005	-0.005	0.000	0.000	0.000	0.000
75	D	76	SER	0	-0.013	-0.010	31.940	0.005	0.005	0.000	0.000	0.000	0.000
76	D	77	THR	0	0.006	0.004	33.902	0.001	0.001	0.000	0.000	0.000	0.000
77	D	78	ALA	0	0.052	0.013	30.893	0.001	0.001	0.000	0.000	0.000	0.000
78	D	79	GLU	-1	-0.874	-0.945	31.747	0.055	0.055	0.000	0.000	0.000	0.000
79	D	80	GLU	-1	-0.929	-0.974	34.027	0.047	0.047	0.000	0.000	0.000	0.000
80	D	81	ALA	0	0.047	0.020	28.470	-0.002	-0.002	0.000	0.000	0.000	0.000
81	D	82	VAL	0	0.040	0.022	29.603	0.000	0.000	0.000	0.000	0.000	0.000
82	D	83	ARG	1	0.893	0.943	30.735	-0.042	-0.042	0.000	0.000	0.000	0.000
83	D	84	ILE	0	-0.006	0.006	29.055	-0.004	-0.004	0.000	0.000	0.000	0.000
84	D	85	ALA	0	0.044	0.022	26.870	-0.003	-0.003	0.000	0.000	0.000	0.000
85	D	86	ARG	1	0.778	0.864	28.397	-0.046	-0.046	0.000	0.000	0.000	0.000
86	D	87	LEU	0	-0.029	0.006	30.962	-0.005	-0.005	0.000	0.000	0.000	0.000
87	D	88	ALA	0	0.031	0.002	27.223	-0.005	-0.005	0.000	0.000	0.000	0.000
88	D	89	LYS	1	0.955	0.982	27.567	-0.034	-0.034	0.000	0.000	0.000	0.000
89	D	90	ALA	0	-0.048	-0.022	28.614	-0.006	-0.006	0.000	0.000	0.000	0.000
90	D	91	SER	0	-0.046	-0.022	30.855	-0.005	-0.005	0.000	0.000	0.000	0.000
91	D	92	GLY	0	-0.026	-0.002	28.798	-0.004	-0.004	0.000	0.000	0.000	0.000
92	D	93	LEU	0	-0.057	-0.026	26.295	-0.005	-0.005	0.000	0.000	0.000	0.000
93	D	94	CYS	0	-0.067	-0.053	23.198	0.010	0.010	0.000	0.000	0.000	0.000
94	D	95	ASP	-1	-0.833	-0.877	19.206	0.002	0.002	0.000	0.000	0.000	0.000
95	D	96	MET	0	-0.045	-0.025	14.358	0.021	0.021	0.000	0.000	0.000	0.000
96	D	97	ILE	0	-0.009	-0.005	19.664	-0.015	-0.015	0.000	0.000	0.000	0.000
97	D	98	LYS	1	0.847	0.931	19.973	-0.144	-0.144	0.000	0.000	0.000	0.000
98	D	99	VAL	0	-0.003	-0.011	21.238	-0.018	-0.018	0.000	0.000	0.000	0.000
99	D	100	GLU	-1	-0.880	-0.971	23.346	0.120	0.120	0.000	0.000	0.000	0.000
100	D	101	VAL	0	0.015	0.017	25.577	-0.011	-0.011	0.000	0.000	0.000	0.000
101	D	102	ILE	0	-0.049	-0.002	28.735	0.004	0.004	0.000	0.000	0.000	0.000
102	D	103	GLY	0	0.041	0.023	30.353	-0.006	-0.006	0.000	0.000	0.000	0.000
103	D	104	CYM	-1	-0.810	-0.825	32.659	0.066	0.066	0.000	0.000	0.000	0.000
104	D	105	SER	0	-0.014	-0.006	33.574	0.003	0.003	0.000	0.000	0.000	0.000
105	D	106	ARG	1	0.922	0.959	35.864	-0.058	-0.058	0.000	0.000	0.000	0.000
106	D	107	SER	0	-0.104	-0.125	31.519	0.002	0.002	0.000	0.000	0.000	0.000
107	D	108	LEU	0	0.008	-0.021	29.959	0.005	0.005	0.000	0.000	0.000	0.000
108	D	109	LEU	0	-0.017	-0.004	27.237	0.009	0.009	0.000	0.000	0.000	0.000
109	D	110	PRO	0	0.006	-0.002	24.860	-0.008	-0.008	0.000	0.000	0.000	0.000
110	D	111	ASP	-1	-0.808	-0.901	27.925	0.081	0.081	0.000	0.000	0.000	0.000
111	D	112	PRO	0	-0.003	0.004	27.312	0.004	0.004	0.000	0.000	0.000	0.000
112	D	113	VAL	0	0.018	0.005	28.119	0.003	0.003	0.000	0.000	0.000	0.000
113	D	114	GLU	-1	-0.846	-0.929	30.296	0.068	0.068	0.000	0.000	0.000	0.000
114	D	115	THR	0	-0.034	-0.031	24.164	0.000	0.000	0.000	0.000	0.000	0.000
115	D	116	LEU	0	-0.012	-0.004	25.040	0.006	0.006	0.000	0.000	0.000	0.000
116	D	117	LYS	1	0.915	0.968	26.805	-0.061	-0.061	0.000	0.000	0.000	0.000
117	D	118	ALA	0	-0.007	-0.010	27.398	-0.003	-0.003	0.000	0.000	0.000	0.000
118	D	119	SER	0	-0.033	-0.034	22.987	0.003	0.003	0.000	0.000	0.000	0.000
119	D	120	GLU	-1	-0.926	-0.957	24.677	0.077	0.077	0.000	0.000	0.000	0.000
120	D	121	GLN	0	-0.031	-0.013	26.549	-0.005	-0.005	0.000	0.000	0.000	0.000
121	D	122	LEU	0	-0.029	-0.030	25.097	-0.005	-0.005	0.000	0.000	0.000	0.000
122	D	123	LEU	0	-0.031	-0.012	20.506	-0.003	-0.003	0.000	0.000	0.000	0.000
123	D	124	GLU	-1	-0.944	-0.955	24.452	0.045	0.045	0.000	0.000	0.000	0.000
124	D	125	GLU	-1	-0.867	-0.910	27.843	0.041	0.041	0.000	0.000	0.000	0.000
125	D	126	GLY	0	-0.039	-0.018	25.076	-0.006	-0.006	0.000	0.000	0.000	0.000
126	D	127	PHE	0	-0.065	-0.031	22.928	-0.005	-0.005	0.000	0.000	0.000	0.000
127	D	128	ILE	0	0.002	0.011	16.437	0.008	0.008	0.000	0.000	0.000	0.000
128	D	129	VAL	0	0.008	-0.018	19.052	0.000	0.000	0.000	0.000	0.000	0.000
129	D	130	LEU	0	0.006	-0.006	14.584	0.023	0.023	0.000	0.000	0.000	0.000
130	D	131	PRO	0	0.008	0.013	18.061	-0.014	-0.014	0.000	0.000	0.000	0.000
131	D	132	TYR	0	0.022	0.010	19.242	0.021	0.021	0.000	0.000	0.000	0.000
132	D	133	THR	0	-0.012	-0.011	19.696	-0.025	-0.025	0.000	0.000	0.000	0.000
133	D	134	SER	0	0.031	0.012	22.003	0.010	0.010	0.000	0.000	0.000	0.000
134	D	135	ASP	-1	-0.864	-0.943	21.279	0.184	0.184	0.000	0.000	0.000	0.000
135	D	136	ASP	-1	-0.900	-0.951	22.314	0.138	0.138	0.000	0.000	0.000	0.000
136	D	137	VAL	0	0.065	0.010	20.304	0.007	0.007	0.000	0.000	0.000	0.000
137	D	138	VAL	0	0.002	-0.007	21.223	0.008	0.008	0.000	0.000	0.000	0.000
138	D	139	LEU	0	-0.005	0.002	23.235	-0.003	-0.003	0.000	0.000	0.000	0.000
139	D	140	ALA	0	0.035	0.013	18.247	-0.001	-0.001	0.000	0.000	0.000	0.000
140	D	141	ARG	1	0.997	1.008	19.143	-0.141	-0.141	0.000	0.000	0.000	0.000
141	D	142	LYS	1	0.875	0.934	20.174	-0.123	-0.123	0.000	0.000	0.000	0.000
142	D	143	LEU	0	0.046	0.018	20.370	-0.008	-0.008	0.000	0.000	0.000	0.000
143	D	144	GLU	-1	-0.807	-0.904	15.046	0.278	0.278	0.000	0.000	0.000	0.000
144	D	145	GLU	-1	-1.035	-1.021	18.505	0.122	0.122	0.000	0.000	0.000	0.000
145	D	146	LEU	0	-0.044	-0.007	21.260	-0.013	-0.013	0.000	0.000	0.000	0.000
146	D	147	GLY	0	-0.038	-0.019	19.356	-0.012	-0.012	0.000	0.000	0.000	0.000
147	D	148	VAL	0	-0.065	-0.012	16.917	-0.003	-0.003	0.000	0.000	0.000	0.000
148	D	149	HIS	0	0.043	0.004	14.451	0.016	0.016	0.000	0.000	0.000	0.000
149	D	150	ALA	0	0.009	-0.005	12.724	0.063	0.063	0.000	0.000	0.000	0.000
150	D	151	ILE	0	-0.002	0.022	13.736	-0.067	-0.067	0.000	0.000	0.000	0.000
151	D	152	MET	0	-0.045	-0.025	14.608	0.073	0.073	0.000	0.000	0.000	0.000
152	D	153	PRO	0	0.010	0.024	15.620	-0.045	-0.045	0.000	0.000	0.000	0.000
153	D	154	GLY	0	0.032	0.013	18.181	0.020	0.020	0.000	0.000	0.000	0.000
154	D	155	ALA	0	-0.042	-0.010	19.530	0.003	0.003	0.000	0.000	0.000	0.000
155	D	156	SER	0	-0.011	-0.008	20.889	-0.016	-0.016	0.000	0.000	0.000	0.000
156	D	157	PRO	0	0.010	0.003	24.398	0.005	0.005	0.000	0.000	0.000	0.000
157	D	158	ILE	0	0.070	0.027	24.957	-0.001	-0.001	0.000	0.000	0.000	0.000
158	D	159	GLY	0	-0.047	-0.024	26.194	-0.008	-0.008	0.000	0.000	0.000	0.000
159	D	160	SER	0	-0.013	0.004	26.610	-0.009	-0.009	0.000	0.000	0.000	0.000
160	D	161	GLY	0	-0.015	-0.010	25.964	-0.007	-0.007	0.000	0.000	0.000	0.000
161	D	162	GLN	0	-0.024	-0.022	26.500	-0.005	-0.005	0.000	0.000	0.000	0.000
162	D	163	GLY	0	-0.029	0.009	22.110	0.001	0.001	0.000	0.000	0.000	0.000
163	D	164	ILE	0	-0.024	-0.014	18.951	0.001	0.001	0.000	0.000	0.000	0.000
164	D	165	LEU	0	-0.007	-0.010	21.644	-0.010	-0.010	0.000	0.000	0.000	0.000
165	D	166	ASN	0	0.007	0.011	23.115	-0.005	-0.005	0.000	0.000	0.000	0.000
166	D	167	PRO	0	0.034	0.005	19.810	0.015	0.015	0.000	0.000	0.000	0.000
167	D	168	LEU	0	0.008	0.024	19.383	0.022	0.022	0.000	0.000	0.000	0.000
168	D	169	ASN	0	-0.005	-0.018	20.341	0.010	0.010	0.000	0.000	0.000	0.000
169	D	170	LEU	0	0.025	0.007	15.414	0.008	0.008	0.000	0.000	0.000	0.000
170	D	171	SER	0	0.038	-0.004	15.917	0.046	0.046	0.000	0.000	0.000	0.000
171	D	172	PHE	0	-0.010	-0.005	15.912	0.015	0.015	0.000	0.000	0.000	0.000
172	D	173	ILE	0	-0.055	-0.018	15.301	-0.001	-0.001	0.000	0.000	0.000	0.000
173	D	174	ILE	0	-0.034	-0.013	11.612	0.004	0.004	0.000	0.000	0.000	0.000
174	D	175	GLU	-1	-0.956	-0.977	11.956	0.359	0.359	0.000	0.000	0.000	0.000
175	D	176	GLN	0	-0.134	-0.054	13.848	-0.045	-0.045	0.000	0.000	0.000	0.000
176	D	177	ALA	0	-0.044	-0.009	11.860	-0.031	-0.031	0.000	0.000	0.000	0.000
177	D	178	LYS	1	0.891	0.933	11.687	-0.173	-0.173	0.000	0.000	0.000	0.000
178	D	179	VAL	0	-0.071	-0.014	10.714	-0.037	-0.037	0.000	0.000	0.000	0.000
179	D	180	PRO	0	-0.023	-0.016	7.764	0.050	0.050	0.000	0.000	0.000	0.000
180	D	181	VAL	0	0.025	0.012	9.379	-0.185	-0.185	0.000	0.000	0.000	0.000
181	D	182	ILE	0	-0.045	-0.020	10.578	0.155	0.155	0.000	0.000	0.000	0.000
182	D	183	VAL	0	0.007	0.005	12.619	-0.093	-0.093	0.000	0.000	0.000	0.000
183	D	184	ASP	-1	-0.797	-0.910	15.453	0.185	0.185	0.000	0.000	0.000	0.000
184	D	185	ALA	0	0.019	0.002	18.273	-0.024	-0.024	0.000	0.000	0.000	0.000
185	D	186	GLY	0	0.011	0.019	21.162	0.013	0.013	0.000	0.000	0.000	0.000
186	D	187	ILE	0	-0.050	-0.031	18.121	-0.008	-0.008	0.000	0.000	0.000	0.000
187	D	188	GLY	0	0.023	0.010	21.642	-0.013	-0.013	0.000	0.000	0.000	0.000
188	D	189	SER	0	-0.070	-0.042	22.226	-0.017	-0.017	0.000	0.000	0.000	0.000
189	D	190	PRO	0	0.078	0.005	18.712	0.020	0.020	0.000	0.000	0.000	0.000
190	D	191	LYS	1	0.889	0.949	17.866	-0.083	-0.083	0.000	0.000	0.000	0.000
191	D	192	ASP	-1	-0.759	-0.876	18.490	0.135	0.135	0.000	0.000	0.000	0.000
192	D	193	ALA	0	-0.001	0.004	15.215	0.033	0.033	0.000	0.000	0.000	0.000
193	D	194	ALA	0	0.017	0.003	13.724	0.054	0.054	0.000	0.000	0.000	0.000
194	D	195	TYR	0	0.031	0.009	13.582	0.046	0.046	0.000	0.000	0.000	0.000
195	D	196	ALA	0	0.019	0.005	13.951	0.035	0.035	0.000	0.000	0.000	0.000
196	D	197	MET	0	-0.051	-0.009	7.530	0.054	0.054	0.000	0.000	0.000	0.000
197	D	198	GLU	-1	-0.993	-0.996	9.790	0.282	0.282	0.000	0.000	0.000	0.000
198	D	199	LEU	0	-0.088	-0.045	12.216	0.001	0.001	0.000	0.000	0.000	0.000
199	D	200	GLY	0	0.032	0.015	8.994	-0.024	-0.024	0.000	0.000	0.000	0.000
200	D	201	ALA	0	-0.037	0.007	8.757	0.156	0.156	0.000	0.000	0.000	0.000
201	D	202	ASP	-1	-0.867	-0.934	5.724	2.451	2.451	0.000	0.000	0.000	0.000
202	D	203	GLY	0	0.042	-0.002	7.169	0.238	0.238	0.000	0.000	0.000	0.000
203	D	204	VAL	0	0.002	0.001	9.888	-0.080	-0.080	0.000	0.000	0.000	0.000
204	D	205	LEU	0	-0.017	0.012	13.607	-0.045	-0.045	0.000	0.000	0.000	0.000
205	D	206	LEU	0	0.020	0.006	16.521	-0.018	-0.018	0.000	0.000	0.000	0.000
206	D	207	ASN	0	0.045	-0.014	19.677	-0.027	-0.027	0.000	0.000	0.000	0.000
207	D	208	THR	0	0.001	-0.015	23.104	-0.010	-0.010	0.000	0.000	0.000	0.000
208	D	209	ALA	0	0.015	0.047	22.459	-0.009	-0.009	0.000	0.000	0.000	0.000
209	D	210	VAL	0	0.002	0.002	20.885	-0.008	-0.008	0.000	0.000	0.000	0.000
210	D	211	SER	0	-0.020	-0.039	24.165	-0.006	-0.006	0.000	0.000	0.000	0.000
211	D	212	GLY	0	-0.011	-0.016	27.094	-0.005	-0.005	0.000	0.000	0.000	0.000
212	D	213	ALA	0	-0.029	0.009	26.949	0.000	0.000	0.000	0.000	0.000	0.000
213	D	214	ASP	-1	-0.870	-0.942	28.985	0.007	0.007	0.000	0.000	0.000	0.000
214	D	215	ASP	-1	-0.935	-0.970	28.999	-0.034	-0.034	0.000	0.000	0.000	0.000
215	D	216	PRO	0	-0.011	-0.012	26.730	-0.003	-0.003	0.000	0.000	0.000	0.000
216	D	217	VAL	0	0.059	0.038	25.010	0.000	0.000	0.000	0.000	0.000	0.000
217	D	218	LYS	1	0.900	0.949	24.090	0.025	0.025	0.000	0.000	0.000	0.000
218	D	219	MET	0	0.004	0.011	22.972	-0.005	-0.005	0.000	0.000	0.000	0.000
219	D	220	ALA	0	0.018	0.013	20.854	0.007	0.007	0.000	0.000	0.000	0.000
220	D	221	ARG	1	0.958	0.979	19.220	0.076	0.076	0.000	0.000	0.000	0.000
221	D	222	ALA	0	-0.021	-0.013	18.747	-0.015	-0.015	0.000	0.000	0.000	0.000
222	D	223	MET	0	-0.004	0.001	17.586	0.009	0.009	0.000	0.000	0.000	0.000
223	D	224	LYS	1	0.944	0.999	14.332	0.266	0.266	0.000	0.000	0.000	0.000
224	D	225	LEU	0	-0.015	-0.019	13.732	-0.022	-0.022	0.000	0.000	0.000	0.000
225	D	226	ALA	0	-0.032	-0.006	14.305	-0.009	-0.009	0.000	0.000	0.000	0.000
226	D	227	VAL	0	0.017	0.004	9.933	0.037	0.037	0.000	0.000	0.000	0.000
227	D	228	GLU	-1	-0.925	-0.960	9.579	-0.366	-0.366	0.000	0.000	0.000	0.000
228	D	229	ALA	0	-0.015	-0.017	9.901	-0.035	-0.035	0.000	0.000	0.000	0.000
229	D	230	GLY	0	0.030	0.004	11.624	0.016	0.016	0.000	0.000	0.000	0.000
230	D	231	ARG	1	0.879	0.948	2.180	-1.646	-1.407	2.110	-0.881	-1.467	-0.002
231	D	232	LEU	0	0.018	-0.001	7.317	0.053	0.053	0.000	0.000	0.000	0.000
232	D	233	SER	0	-0.038	-0.009	8.892	0.093	0.093	0.000	0.000	0.000	0.000
233	D	234	TYR	0	-0.042	-0.013	6.234	0.118	0.118	0.000	0.000	0.000	0.000
234	D	235	GLU	-1	-0.922	-0.964	3.921	-1.681	-1.319	0.002	-0.177	-0.187	-0.001
235	D	236	ALA	0	-0.063	-0.029	7.894	0.018	0.018	0.000	0.000	0.000	0.000
236	D	237	GLY	0	-0.007	0.018	11.413	-0.019	-0.019	0.000	0.000	0.000	0.000
237	D	238	ARG	1	0.902	0.956	13.417	-0.215	-0.215	0.000	0.000	0.000	0.000
238	D	239	ILE	0	0.013	0.002	15.986	0.006	0.006	0.000	0.000	0.000	0.000
239	D	240	PRO	0	0.032	0.016	19.688	0.009	0.009	0.000	0.000	0.000	0.000
240	D	241	LEU	0	0.020	0.006	21.548	-0.012	-0.012	0.000	0.000	0.000	0.000
241	D	242	LYS	1	0.920	0.970	24.325	-0.057	-0.057	0.000	0.000	0.000	0.000
242	D	243	GLN	0	0.076	0.031	27.621	-0.005	-0.005	0.000	0.000	0.000	0.000
243	D	244	TYR	0	-0.011	-0.024	30.194	-0.006	-0.006	0.000	0.000	0.000	0.000
244	D	245	GLY	0	0.011	0.019	33.503	-0.004	-0.004	0.000	0.000	0.000	0.000
245	D	246	THR	0	0.013	0.016	34.813	-0.003	-0.003	0.000	0.000	0.000	0.000
246	D	247	ALA	0	0.061	0.012	36.252	0.003	0.003	0.000	0.000	0.000	0.000
247	D	248	SER	0	-0.068	-0.032	34.661	0.002	0.002	0.000	0.000	0.000	0.000
248	D	249	SER	0	-0.061	-0.030	31.786	0.005	0.005	0.000	0.000	0.000	0.000
249	D	250	PRO	0	0.019	0.025	33.063	0.002	0.002	0.000	0.000	0.000	0.000

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