FMO DATABASE

FMODB ID: JLKR9

Calculation Name: 2X7L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2X7L

Chain ID: A

ChEMBL ID:

UniProt ID: P04616

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	218
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2169097.227961
FMO2-HF: Nuclear repulsion	2088321.03791
FMO2-HF: Total energy	-80776.190052
FMO2-MP2: Total energy	-81013.071769

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:1:GLN)

Summations of interaction energy for fragment #1(A:1:GLN)

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.
-2.18	-0.283	0.018	-0.768	-1.145	0.002

Interaction energy analysis for fragmet #1(A:1:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / q_NPA : 0.009

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	3	GLN	0	-0.023	-0.010	3.877	-0.934	0.387	-0.009	-0.596	-0.715	0.002
4	A	4	LEU	0	0.012	0.014	6.260	0.256	0.256	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.020	0.005	10.090	0.117	0.117	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.767	-0.864	12.652	0.133	0.133	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.040	-0.044	16.392	0.084	0.084	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.024	0.016	19.520	-0.026	-0.026	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.015	0.009	22.719	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.897	0.945	24.584	-0.102	-0.102	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.007	0.015	27.984	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.021	-0.015	31.504	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.052	0.028	33.786	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.009	-0.016	36.479	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.015	0.020	37.125	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.045	-0.028	35.872	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.012	0.011	32.689	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.033	-0.002	26.361	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.040	-0.026	24.697	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.018	0.018	21.563	0.021	0.021	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.005	-0.004	18.981	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.003	0.007	14.431	0.005	0.005	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.830	0.929	12.488	-0.427	-0.427	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.029	0.008	10.020	0.025	0.025	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.021	-0.016	6.997	0.301	0.301	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.035	0.006	3.306	-0.517	-0.266	0.024	-0.110	-0.164	0.000
27	A	27	PHE	0	-0.039	-0.030	3.980	-1.155	-0.830	0.003	-0.062	-0.266	0.000
28	A	28	SER	0	-0.048	-0.016	5.690	0.445	0.445	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.014	0.006	7.077	0.212	0.212	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.002	-0.010	10.543	0.022	0.022	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.032	-0.022	13.203	0.066	0.066	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.014	0.009	10.937	-0.054	-0.054	0.000	0.000	0.000	0.000
33	A	33	TRP	0	-0.006	0.001	15.439	0.061	0.061	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.024	-0.011	13.682	-0.045	-0.045	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.004	-0.001	16.514	0.065	0.065	0.000	0.000	0.000	0.000
36	A	36	TRP	0	0.008	-0.002	17.749	0.012	0.012	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.004	-0.002	19.283	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.758	0.861	21.109	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.004	-0.005	22.731	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.056	0.037	24.980	0.014	0.014	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.008	-0.004	28.128	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.021	0.022	28.417	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.839	0.916	28.381	-0.050	-0.050	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.066	0.033	26.814	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.001	0.002	20.658	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.829	-0.901	24.485	0.010	0.010	0.000	0.000	0.000	0.000
47	A	47	TRP	0	-0.007	-0.008	21.515	0.015	0.015	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.030	-0.022	23.741	0.007	0.007	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.026	0.000	23.707	0.006	0.006	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.058	-0.015	20.574	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.021	-0.009	19.508	0.021	0.021	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.041	-0.014	17.676	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.839	0.914	13.414	0.202	0.202	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.017	0.012	17.871	0.019	0.019	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.070	-0.048	19.355	0.016	0.016	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.053	0.025	22.547	0.005	0.005	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.023	0.000	23.860	0.008	0.008	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.826	-0.890	24.119	-0.050	-0.050	0.000	0.000	0.000	0.000
59	A	59	TRP	0	-0.039	-0.019	24.936	0.004	0.004	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.040	-0.056	25.867	0.004	0.004	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.022	0.020	27.828	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.039	-0.034	29.409	0.006	0.006	0.000	0.000	0.000	0.000
63	A	63	TRP	0	0.033	0.011	27.643	0.005	0.005	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.011	0.014	29.158	0.006	0.006	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.964	0.976	31.210	0.030	0.030	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.023	0.022	32.553	0.003	0.003	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.815	0.869	32.651	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.002	-0.005	27.272	0.008	0.008	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.025	-0.019	28.122	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.006	0.015	22.083	0.014	0.014	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.007	-0.005	23.198	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.768	-0.883	18.426	-0.095	-0.095	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.008	-0.006	18.602	0.023	0.023	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.074	0.024	16.397	-0.029	-0.029	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.021	-0.015	12.766	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.033	-0.019	13.135	0.058	0.058	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.018	0.014	16.000	0.013	0.013	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.055	-0.027	18.287	0.034	0.034	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.032	0.012	21.228	-0.022	-0.022	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.908	0.947	23.787	-0.038	-0.038	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.025	0.016	26.644	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.000	-0.021	29.892	0.008	0.008	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.020	0.005	32.986	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.068	-0.001	32.146	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.022	-0.011	33.991	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	THR	0	0.029	-0.018	34.301	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.881	-0.923	34.270	0.037	0.037	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.770	-0.829	30.445	0.024	0.024	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.030	-0.010	29.432	0.009	0.009	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.016	0.006	26.305	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.042	-0.004	21.008	0.018	0.018	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.007	-0.028	21.722	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.026	0.004	16.603	0.030	0.030	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.023	0.001	13.475	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.008	0.011	10.837	0.038	0.038	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.734	-0.850	12.330	-0.417	-0.417	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.036	-0.008	8.088	0.106	0.106	0.000	0.000	0.000	0.000
98	A	99	THR	0	-0.048	-0.044	11.221	-0.028	-0.028	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.802	-0.882	14.240	-0.325	-0.325	0.000	0.000	0.000	0.000
100	A	101	ASN	0	-0.073	-0.049	17.205	0.031	0.031	0.000	0.000	0.000	0.000
101	A	102	GLY	0	-0.007	0.007	18.500	0.030	0.030	0.000	0.000	0.000	0.000
102	A	103	TYR	0	-0.060	-0.035	14.229	0.031	0.031	0.000	0.000	0.000	0.000
103	A	104	PHE	0	-0.046	-0.028	14.414	-0.038	-0.038	0.000	0.000	0.000	0.000
104	A	105	THR	0	0.039	0.008	9.880	0.070	0.070	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.007	0.003	6.194	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	107	TRP	0	-0.006	-0.019	9.463	0.122	0.122	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.027	0.030	10.461	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	109	PRO	0	-0.049	-0.033	12.084	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.025	0.008	14.682	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.072	-0.045	17.862	0.040	0.040	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.001	-0.002	20.906	-0.023	-0.023	0.000	0.000	0.000	0.000
112	A	113	VAL	0	0.010	0.017	24.530	0.008	0.008	0.000	0.000	0.000	0.000
113	A	114	THR	0	-0.077	-0.051	27.255	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.011	0.020	30.843	0.003	0.003	0.000	0.000	0.000	0.000
115	A	116	SER	0	0.024	-0.001	33.995	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	117	SER	0	0.025	0.008	37.288	0.003	0.003	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.024	0.006	38.297	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	SER	0	0.032	0.006	37.734	0.004	0.004	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.064	-0.048	33.501	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.847	0.916	36.017	-0.105	-0.105	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.059	0.031	34.949	0.004	0.004	0.000	0.000	0.000	0.000
122	A	123	PRO	0	-0.033	-0.020	33.285	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	124	SER	0	-0.009	-0.006	36.450	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.027	-0.007	35.538	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	126	PHE	0	0.001	-0.008	38.685	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	127	PRO	0	0.026	0.019	39.989	0.003	0.003	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.039	-0.018	38.513	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.027	0.006	41.779	0.002	0.002	0.000	0.000	0.000	0.000
129	A	130	PRO	0	0.074	0.054	42.189	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	131	SER	0	-0.009	-0.017	44.501	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.034	0.020	47.330	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.869	0.922	48.427	-0.061	-0.061	0.000	0.000	0.000	0.000
133	A	134	SER	0	0.017	0.024	43.344	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	135	THR	0	0.003	0.004	44.435	0.003	0.003	0.000	0.000	0.000	0.000
135	A	136	SER	0	0.022	0.026	43.713	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.007	0.004	45.690	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.020	0.028	44.218	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.029	-0.017	39.372	0.004	0.004	0.000	0.000	0.000	0.000
139	A	140	ALA	0	0.019	0.002	40.735	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	141	ALA	0	0.018	0.018	38.827	0.006	0.006	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.019	0.000	36.898	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.043	0.007	36.479	0.005	0.005	0.000	0.000	0.000	0.000
143	A	144	CYS	0	-0.077	-0.001	32.195	0.004	0.004	0.000	0.000	0.000	0.000
144	A	145	LEU	0	0.015	0.026	36.046	0.003	0.003	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.016	-0.020	33.402	0.003	0.003	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.891	0.916	36.331	-0.079	-0.079	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.790	-0.867	38.968	0.086	0.086	0.000	0.000	0.000	0.000
148	A	149	TYR	0	-0.043	-0.036	31.332	0.001	0.001	0.000	0.000	0.000	0.000
149	A	150	PHE	0	0.056	0.028	34.666	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	151	PRO	0	0.011	0.021	30.626	0.001	0.001	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.777	-0.876	28.423	0.148	0.148	0.000	0.000	0.000	0.000
152	A	153	PRO	0	-0.016	-0.008	24.435	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.003	-0.013	27.498	0.007	0.007	0.000	0.000	0.000	0.000
154	A	155	THR	0	-0.047	-0.022	23.261	0.006	0.006	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.006	-0.010	26.444	0.002	0.002	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.019	-0.001	25.489	0.010	0.010	0.000	0.000	0.000	0.000
157	A	158	TRP	0	0.057	0.014	27.605	-0.019	-0.019	0.000	0.000	0.000	0.000
158	A	159	ASN	0	0.026	0.005	28.580	0.011	0.011	0.000	0.000	0.000	0.000
159	A	160	SER	0	-0.011	-0.018	27.105	0.003	0.003	0.000	0.000	0.000	0.000
160	A	161	GLY	0	-0.006	0.004	24.286	0.027	0.027	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.025	-0.005	24.995	0.008	0.008	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.042	-0.009	27.190	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	164	THR	0	0.019	0.002	23.846	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	165	SER	0	0.029	-0.004	26.978	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.059	0.036	28.951	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.039	-0.005	28.145	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	168	HIS	0	-0.061	-0.037	29.070	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	169	THR	0	0.018	0.010	27.801	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	170	PHE	0	-0.018	0.004	29.143	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	PRO	0	0.011	-0.007	29.318	0.006	0.006	0.000	0.000	0.000	0.000
171	A	172	ALA	0	-0.004	0.017	30.510	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	173	VAL	0	-0.015	-0.011	32.462	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.027	-0.010	35.938	0.002	0.002	0.000	0.000	0.000	0.000
174	A	175	GLN	0	-0.029	-0.023	37.653	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	176	SER	0	0.030	-0.002	41.295	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	SER	0	-0.011	0.001	43.074	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	178	GLY	0	0.015	0.014	40.847	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.046	-0.013	38.539	0.004	0.004	0.000	0.000	0.000	0.000
179	A	180	TYR	0	0.025	0.009	32.648	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.004	-0.004	36.481	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	LEU	0	0.010	0.025	30.470	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	183	SER	0	0.026	0.000	34.274	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	184	SER	0	-0.009	-0.003	30.393	0.001	0.001	0.000	0.000	0.000	0.000
184	A	185	VAL	0	0.015	-0.007	33.102	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.031	0.017	32.447	0.009	0.009	0.000	0.000	0.000	0.000
186	A	187	THR	0	-0.027	-0.007	34.232	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.001	-0.001	35.118	0.008	0.008	0.000	0.000	0.000	0.000
188	A	189	PRO	0	0.052	0.017	37.021	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	190	SER	0	-0.045	-0.035	40.247	0.002	0.002	0.000	0.000	0.000	0.000
190	A	191	SER	0	0.010	0.000	43.420	0.001	0.001	0.000	0.000	0.000	0.000
191	A	192	SER	0	0.019	0.007	39.199	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.032	-0.016	41.138	0.006	0.006	0.000	0.000	0.000	0.000
193	A	194	GLY	0	0.011	-0.002	43.011	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	195	THR	0	-0.014	0.000	42.287	0.002	0.002	0.000	0.000	0.000	0.000
195	A	196	GLN	0	0.008	0.005	35.703	0.006	0.006	0.000	0.000	0.000	0.000
196	A	197	THR	0	-0.035	-0.002	37.626	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	198	TYR	0	0.033	-0.002	35.121	0.010	0.010	0.000	0.000	0.000	0.000
198	A	199	ILE	0	0.002	-0.015	33.306	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	201	ASN	0	0.025	-0.012	28.452	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	202	VAL	0	-0.002	-0.005	28.847	0.009	0.009	0.000	0.000	0.000	0.000
201	A	203	ASN	0	-0.056	-0.038	26.117	0.019	0.019	0.000	0.000	0.000	0.000
202	A	204	HIS	0	0.037	0.041	28.178	0.001	0.001	0.000	0.000	0.000	0.000
203	A	205	LYS	1	1.019	1.006	21.262	-0.362	-0.362	0.000	0.000	0.000	0.000
204	A	206	PRO	0	0.019	0.019	27.140	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	207	SER	0	0.003	0.004	29.639	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	208	ASN	0	-0.013	-0.007	29.463	0.012	0.012	0.000	0.000	0.000	0.000
207	A	209	THR	0	0.024	0.013	30.495	0.009	0.009	0.000	0.000	0.000	0.000
208	A	210	LYS	1	0.839	0.901	27.372	-0.224	-0.224	0.000	0.000	0.000	0.000
209	A	211	VAL	0	0.014	0.018	31.028	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	212	ASP	-1	-0.787	-0.880	31.258	0.207	0.207	0.000	0.000	0.000	0.000
211	A	213	LYS	1	0.888	0.946	33.976	-0.126	-0.126	0.000	0.000	0.000	0.000
212	A	214	LYS	1	0.885	0.936	36.358	-0.114	-0.114	0.000	0.000	0.000	0.000
213	A	215	ALA	0	-0.024	-0.014	38.546	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	216	GLU	-1	-0.772	-0.875	40.180	0.111	0.111	0.000	0.000	0.000	0.000
215	A	217	PRO	0	0.011	0.005	43.267	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	218	LYS	1	0.789	0.872	46.092	-0.079	-0.079	0.000	0.000	0.000	0.000
217	A	219	SER	0	-0.002	0.010	48.585	0.001	0.001	0.000	0.000	0.000	0.000
218	A	220	CYS	0	0.034	0.026	51.463	-0.001	-0.001	0.000	0.000	0.000	0.000

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