FMO DATABASE

FMODB ID: 85K6Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2164883.233935
FMO2-HF: Nuclear repulsion	2084109.272124
FMO2-HF: Total energy	-80773.961811
FMO2-MP2: Total energy	-81010.961724

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.
-2.994	-1.464	-0.005	-0.652	-0.873	0.001

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 : 0.001 / q_NPA : -0.031

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	-0.029	-0.011	3.728	-2.299	-1.122	-0.006	-0.572	-0.599	0.001
4	A	4	LEU	0	0.030	0.002	6.500	0.034	0.034	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.000	-0.006	10.220	-0.009	-0.009	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.774	-0.863	13.203	0.412	0.412	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.068	-0.053	16.787	0.023	0.023	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.021	-0.003	19.805	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.001	0.019	22.899	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.935	0.959	24.607	-0.169	-0.169	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.026	-0.001	28.129	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.053	-0.028	31.302	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.078	0.034	33.645	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.002	-0.019	36.019	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.005	0.006	36.907	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.090	-0.044	35.550	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.041	0.018	32.606	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.048	0.001	26.097	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.046	-0.050	24.883	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.019	0.003	21.657	0.008	0.008	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.022	-0.019	18.761	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.028	-0.005	14.343	0.022	0.022	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.900	0.952	12.938	-0.602	-0.602	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.062	0.029	10.274	0.115	0.115	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.051	-0.044	7.252	0.034	0.034	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.042	0.027	3.741	0.093	0.232	0.001	-0.045	-0.095	0.000
27	A	27	PHE	0	-0.019	-0.014	4.178	0.016	0.230	0.000	-0.035	-0.179	0.000
28	A	28	SER	0	0.010	0.007	6.425	-0.158	-0.158	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.044	0.001	7.946	-0.184	-0.184	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.020	0.007	11.098	0.031	0.031	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.045	-0.026	13.957	0.020	0.020	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.053	0.006	11.178	0.022	0.022	0.000	0.000	0.000	0.000
33	A	33	TRP	0	0.030	0.031	15.728	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.002	-0.012	13.035	0.042	0.042	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.002	-0.002	16.266	-0.057	-0.057	0.000	0.000	0.000	0.000
36	A	36	TRP	0	0.022	0.015	17.419	0.027	0.027	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.002	0.001	19.130	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.847	0.929	20.790	-0.135	-0.135	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.031	0.006	21.999	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.042	0.022	24.748	0.005	0.005	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.024	-0.022	27.540	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.004	0.011	28.031	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.916	0.966	27.971	-0.117	-0.117	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.035	0.011	26.276	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.003	0.003	20.081	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.898	-0.953	24.013	0.130	0.130	0.000	0.000	0.000	0.000
47	A	47	TRP	0	-0.028	-0.020	20.976	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.080	-0.051	23.148	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.021	-0.014	23.040	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.050	-0.012	19.996	0.018	0.018	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.021	-0.015	19.346	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.017	0.006	18.100	0.020	0.020	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.822	0.908	13.790	-0.355	-0.355	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.019	0.022	18.187	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.083	-0.032	19.679	-0.023	-0.023	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.079	0.030	22.681	0.008	0.008	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.053	-0.024	24.185	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.888	-0.935	23.939	0.157	0.157	0.000	0.000	0.000	0.000
59	A	59	TRP	0	-0.010	0.002	24.382	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.015	0.016	25.248	0.015	0.015	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.041	0.029	27.587	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.040	-0.049	29.274	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	TRP	0	0.023	0.011	27.244	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.013	0.017	28.783	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.935	0.969	30.787	-0.093	-0.093	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.035	0.022	32.388	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.855	0.919	32.416	-0.118	-0.118	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.009	-0.012	26.780	0.008	0.008	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.025	-0.018	27.964	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.004	0.012	21.660	0.011	0.011	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.006	-0.005	23.246	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.803	-0.901	18.000	0.290	0.290	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.032	-0.017	18.687	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.066	0.026	17.094	0.028	0.028	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.034	-0.010	12.522	0.025	0.025	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.093	-0.017	13.324	0.021	0.021	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.009	0.018	15.871	-0.028	-0.028	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.018	0.004	18.280	0.018	0.018	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.042	0.021	21.445	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.917	0.968	23.800	-0.148	-0.148	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.009	0.001	26.251	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.007	-0.016	29.768	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.036	0.017	32.984	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.047	0.006	32.070	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.010	-0.003	33.998	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	86	THR	0	0.035	0.006	34.258	0.005	0.005	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.875	-0.920	34.155	0.105	0.105	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.797	-0.879	30.323	0.134	0.134	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.058	-0.034	29.175	0.012	0.012	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.013	0.008	26.031	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.063	-0.022	21.566	0.014	0.014	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.031	-0.031	21.532	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.045	0.021	15.936	0.015	0.015	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.028	0.001	12.873	0.024	0.024	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.015	0.011	10.084	-0.033	-0.033	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.790	-0.911	12.080	0.305	0.305	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.014	-0.023	8.011	-0.034	-0.034	0.000	0.000	0.000	0.000
98	A	99	THR	0	-0.067	-0.025	11.398	0.022	0.022	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.863	-0.912	14.518	0.234	0.234	0.000	0.000	0.000	0.000
100	A	101	ASN	0	-0.097	-0.059	17.162	-0.024	-0.024	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.025	0.021	18.749	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	103	TYR	0	-0.046	-0.032	13.737	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	104	PHE	0	-0.036	-0.022	13.725	0.028	0.028	0.000	0.000	0.000	0.000
104	A	105	THR	0	0.030	0.028	9.420	-0.045	-0.045	0.000	0.000	0.000	0.000
105	A	106	ILE	0	0.004	0.008	5.571	-0.045	-0.045	0.000	0.000	0.000	0.000
106	A	107	TRP	0	0.024	-0.001	8.962	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.017	0.025	10.246	0.034	0.034	0.000	0.000	0.000	0.000
108	A	109	PRO	0	-0.076	-0.050	12.304	-0.040	-0.040	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.062	0.055	14.725	-0.039	-0.039	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.080	-0.062	17.907	0.009	0.009	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.002	-0.009	20.887	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.013	0.013	24.397	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	114	THR	0	-0.030	-0.032	27.125	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.030	0.025	30.640	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	SER	0	0.012	-0.005	33.614	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	117	SER	0	0.033	0.012	36.884	0.003	0.003	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.027	0.011	38.530	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	119	SER	0	0.030	0.002	38.275	0.004	0.004	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.089	-0.034	33.994	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.926	0.976	36.501	-0.101	-0.101	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.050	0.032	35.522	0.006	0.006	0.000	0.000	0.000	0.000
122	A	123	PRO	0	-0.010	-0.028	33.517	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	124	SER	0	-0.059	-0.016	36.734	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.019	-0.014	35.316	0.001	0.001	0.000	0.000	0.000	0.000
125	A	126	PHE	0	-0.014	-0.003	38.648	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	127	PRO	0	0.041	0.019	39.920	0.003	0.003	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.056	-0.005	38.594	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.012	-0.018	41.922	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	PRO	0	0.098	0.067	42.261	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	131	SER	0	-0.067	-0.047	44.674	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.067	0.033	47.544	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.885	0.936	49.178	-0.042	-0.042	0.000	0.000	0.000	0.000
133	A	134	SER	0	0.039	0.023	43.966	0.002	0.002	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.002	0.003	44.802	0.001	0.001	0.000	0.000	0.000	0.000
135	A	136	SER	0	0.031	0.026	44.125	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	137	GLY	0	-0.033	-0.011	46.236	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.048	0.017	44.263	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.056	-0.031	39.461	0.001	0.001	0.000	0.000	0.000	0.000
139	A	140	ALA	0	0.024	0.005	40.840	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	141	ALA	0	0.007	0.017	38.839	0.003	0.003	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.022	0.006	37.175	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.040	-0.007	36.767	0.004	0.004	0.000	0.000	0.000	0.000
143	A	144	CYS	0	-0.083	-0.029	32.099	0.003	0.003	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.026	0.015	36.087	0.005	0.005	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.017	-0.018	33.362	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.943	0.970	36.586	-0.074	-0.074	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.835	-0.937	38.973	0.084	0.084	0.000	0.000	0.000	0.000
148	A	149	TYR	0	-0.046	-0.019	31.189	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	150	PHE	0	0.048	0.025	34.729	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	151	PRO	0	-0.002	0.004	30.630	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.783	-0.901	28.182	0.165	0.165	0.000	0.000	0.000	0.000
152	A	153	PRO	0	-0.025	-0.012	24.841	0.006	0.006	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.011	-0.033	27.721	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	155	THR	0	-0.064	-0.033	23.432	0.006	0.006	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.017	0.001	26.543	0.003	0.003	0.000	0.000	0.000	0.000
156	A	157	SER	0	0.003	0.013	25.436	0.008	0.008	0.000	0.000	0.000	0.000
157	A	158	TRP	0	0.039	0.004	27.388	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	159	ASN	0	0.045	0.012	28.626	0.005	0.005	0.000	0.000	0.000	0.000
159	A	160	SER	0	-0.012	-0.032	26.287	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	161	GLY	0	-0.007	0.006	24.213	0.011	0.011	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.005	0.016	24.608	0.003	0.003	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.057	-0.018	26.883	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	164	THR	0	0.036	0.005	23.847	0.003	0.003	0.000	0.000	0.000	0.000
164	A	165	SER	0	-0.001	-0.014	27.114	0.002	0.002	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.050	0.027	29.342	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.029	-0.001	28.415	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	168	HIS	0	-0.046	-0.024	29.077	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	THR	0	-0.019	-0.017	27.879	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	170	PHE	0	0.006	0.017	29.422	0.002	0.002	0.000	0.000	0.000	0.000
170	A	171	PRO	0	0.010	0.000	29.697	0.005	0.005	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.005	0.012	30.875	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	173	VAL	0	-0.010	-0.016	32.816	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.021	0.006	36.111	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	175	GLN	0	-0.013	-0.014	37.835	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	176	SER	0	0.028	-0.005	41.520	0.001	0.001	0.000	0.000	0.000	0.000
176	A	177	SER	0	-0.026	-0.003	43.277	0.000	0.000	0.000	0.000	0.000	0.000
177	A	178	GLY	0	0.035	0.021	40.978	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.112	-0.038	38.729	0.006	0.006	0.000	0.000	0.000	0.000
179	A	180	TYR	0	0.033	0.011	32.595	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.001	-0.006	36.356	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	182	LEU	0	0.043	0.033	30.833	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	SER	0	0.025	-0.018	34.250	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	184	SER	0	-0.002	0.025	30.425	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	185	VAL	0	0.010	-0.007	33.152	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.051	0.029	32.493	0.005	0.005	0.000	0.000	0.000	0.000
186	A	187	THR	0	-0.045	-0.014	34.547	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.028	0.007	35.426	0.002	0.002	0.000	0.000	0.000	0.000
188	A	189	PRO	0	0.045	0.019	37.323	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	190	SER	0	-0.035	-0.024	40.576	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	SER	0	0.053	0.026	43.168	0.001	0.001	0.000	0.000	0.000	0.000
191	A	192	SER	0	-0.030	-0.015	39.945	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.007	-0.021	41.246	0.003	0.003	0.000	0.000	0.000	0.000
193	A	194	GLY	0	0.026	0.025	43.188	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	THR	0	-0.015	-0.016	41.048	0.001	0.001	0.000	0.000	0.000	0.000
195	A	196	GLN	0	-0.003	0.008	35.309	0.004	0.004	0.000	0.000	0.000	0.000
196	A	197	THR	0	-0.001	0.004	38.025	0.002	0.002	0.000	0.000	0.000	0.000
197	A	198	TYR	0	0.032	0.011	34.751	0.005	0.005	0.000	0.000	0.000	0.000
198	A	199	ILE	0	0.004	-0.010	32.463	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	201	ASN	0	0.023	0.015	28.178	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	202	VAL	0	0.009	0.000	28.565	0.012	0.012	0.000	0.000	0.000	0.000
201	A	203	ASN	0	0.009	-0.008	24.814	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	204	HIS	0	0.050	0.044	27.862	0.003	0.003	0.000	0.000	0.000	0.000
203	A	205	LYS	1	1.013	0.993	20.860	-0.326	-0.326	0.000	0.000	0.000	0.000
204	A	206	PRO	0	-0.016	0.002	27.256	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	207	SER	0	0.005	0.017	29.571	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	208	ASN	0	-0.054	-0.023	29.769	0.004	0.004	0.000	0.000	0.000	0.000
207	A	209	THR	0	-0.031	-0.034	30.540	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	210	LYS	1	0.922	0.951	25.461	-0.198	-0.198	0.000	0.000	0.000	0.000
209	A	211	VAL	0	-0.002	0.010	30.787	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	212	ASP	-1	-0.795	-0.899	30.948	0.143	0.143	0.000	0.000	0.000	0.000
211	A	213	LYS	1	0.893	0.965	33.884	-0.087	-0.087	0.000	0.000	0.000	0.000
212	A	214	LYS	1	0.961	0.978	36.234	-0.062	-0.062	0.000	0.000	0.000	0.000
213	A	215	ALA	0	-0.023	-0.015	38.453	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	216	GLU	-1	-0.879	-0.950	40.255	0.055	0.055	0.000	0.000	0.000	0.000
215	A	217	PRO	0	-0.031	-0.019	43.241	0.000	0.000	0.000	0.000	0.000	0.000
216	A	218	LYS	1	0.829	0.929	46.082	-0.049	-0.049	0.000	0.000	0.000	0.000
217	A	219	SER	0	0.032	0.017	48.667	0.001	0.001	0.000	0.000	0.000	0.000
218	A	220	CYS	0	0.007	0.019	51.655	-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)