FMO DATABASE

FMODB ID: N967Q

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	OptHSide
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	-2164751.31404
FMO2-HF: Nuclear repulsion	2083976.163662
FMO2-HF: Total energy	-80775.150377
FMO2-MP2: Total energy	-81012.086326

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.
-1.904	-0.291	-0.006	-0.711	-0.899	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 : 0.043 / q_NPA : 0.004

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	-0.034	-0.010	3.783	-1.031	0.292	-0.007	-0.632	-0.685	0.002
4	A	4	LEU	0	0.028	0.007	6.559	-0.016	-0.016	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.012	-0.001	10.282	0.132	0.132	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.775	-0.871	13.255	0.102	0.102	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.066	-0.054	16.836	0.062	0.062	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.030	0.004	19.856	-0.026	-0.026	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.004	0.017	22.943	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.936	0.959	24.648	-0.070	-0.070	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.016	0.000	28.180	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.054	-0.028	31.295	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.063	0.018	33.690	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.004	-0.022	36.074	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.001	0.007	36.959	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.063	-0.017	35.577	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.031	0.013	32.739	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.044	-0.005	26.271	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.039	-0.034	24.917	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.019	0.012	21.716	0.015	0.015	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.007	-0.016	19.162	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.008	0.004	14.480	0.010	0.010	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.864	0.930	12.788	-0.334	-0.334	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.050	0.021	10.301	0.054	0.054	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.054	-0.037	7.411	0.181	0.181	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.059	0.031	3.779	-0.005	0.096	0.001	-0.047	-0.056	0.000
27	A	27	PHE	0	-0.027	-0.018	4.262	-1.068	-0.879	0.000	-0.032	-0.158	0.000
28	A	28	SER	0	-0.027	-0.003	6.146	0.378	0.378	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.013	0.014	7.705	0.191	0.191	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.026	0.001	10.841	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.036	-0.019	13.815	0.023	0.023	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.037	0.002	10.784	-0.036	-0.036	0.000	0.000	0.000	0.000
33	A	33	TRP	0	0.025	0.027	15.094	0.049	0.049	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.014	-0.014	13.353	-0.032	-0.032	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.003	-0.003	16.260	0.054	0.054	0.000	0.000	0.000	0.000
36	A	36	TRP	0	0.015	0.004	17.507	0.015	0.015	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.001	0.003	19.055	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.807	0.905	20.852	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.015	-0.012	22.176	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.044	0.028	24.793	0.012	0.012	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.000	-0.022	27.572	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.003	0.012	28.052	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.900	0.963	27.997	-0.074	-0.074	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.050	0.024	26.313	0.008	0.008	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.007	0.007	20.353	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.841	-0.911	24.065	0.029	0.029	0.000	0.000	0.000	0.000
47	A	47	TRP	0	-0.031	-0.021	20.990	0.012	0.012	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.074	-0.050	23.231	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.022	-0.008	23.128	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.050	-0.011	20.014	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.022	-0.014	19.021	0.015	0.015	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.038	-0.014	17.368	-0.023	-0.023	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.774	0.878	13.828	0.334	0.334	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.005	0.013	18.068	0.015	0.015	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.086	-0.039	19.722	0.023	0.023	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.083	0.035	22.748	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.048	-0.011	23.670	0.016	0.016	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.829	-0.878	23.633	-0.080	-0.080	0.000	0.000	0.000	0.000
59	A	59	TRP	0	-0.030	-0.016	24.478	0.012	0.012	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.020	-0.043	25.305	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.041	0.030	27.659	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.049	-0.048	29.368	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	TRP	0	0.038	0.011	27.213	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.012	0.017	28.851	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.938	0.969	30.875	0.026	0.026	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.041	0.023	32.484	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.810	0.870	32.397	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.007	-0.007	26.962	0.007	0.007	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.005	-0.005	28.046	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.001	0.016	21.766	0.010	0.010	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.014	-0.007	23.269	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.783	-0.884	18.210	-0.206	-0.206	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.020	-0.016	18.734	0.013	0.013	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.058	0.024	17.128	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.032	-0.005	12.931	-0.047	-0.047	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.042	-0.004	13.433	0.037	0.037	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.006	0.024	15.956	0.021	0.021	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.008	0.003	18.316	0.030	0.030	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.035	0.019	21.445	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.901	0.952	23.884	0.009	0.009	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.006	0.006	26.266	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.013	-0.010	29.844	0.007	0.007	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.053	0.024	33.065	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.073	-0.006	32.153	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.014	-0.002	34.065	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	THR	0	0.048	-0.012	34.316	0.003	0.003	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.888	-0.925	34.204	0.040	0.040	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.793	-0.852	30.394	0.027	0.027	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.020	0.006	29.230	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.002	-0.001	26.084	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.032	-0.007	20.962	0.011	0.011	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.058	-0.047	21.588	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.019	0.008	16.389	0.023	0.023	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.017	-0.003	12.953	0.012	0.012	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.019	0.016	10.177	0.018	0.018	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.759	-0.882	12.175	-0.265	-0.265	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.027	-0.010	7.514	0.080	0.080	0.000	0.000	0.000	0.000
98	A	99	THR	0	-0.056	-0.035	10.828	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.825	-0.896	13.858	-0.311	-0.311	0.000	0.000	0.000	0.000
100	A	101	ASN	0	-0.109	-0.059	16.732	0.038	0.038	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.019	0.020	18.385	0.026	0.026	0.000	0.000	0.000	0.000
102	A	103	TYR	0	-0.040	-0.029	13.595	0.031	0.031	0.000	0.000	0.000	0.000
103	A	104	PHE	0	-0.043	-0.023	13.820	-0.035	-0.035	0.000	0.000	0.000	0.000
104	A	105	THR	0	0.027	0.007	9.480	0.056	0.056	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.001	0.006	5.810	0.084	0.084	0.000	0.000	0.000	0.000
106	A	107	TRP	0	0.005	-0.012	9.034	0.044	0.044	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.015	0.029	10.290	0.020	0.020	0.000	0.000	0.000	0.000
108	A	109	PRO	0	-0.049	-0.039	12.190	0.011	0.011	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.027	0.026	14.744	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.068	-0.052	17.941	0.025	0.025	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.005	-0.003	20.922	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.006	0.014	24.429	0.002	0.002	0.000	0.000	0.000	0.000
113	A	114	THR	0	-0.038	-0.028	27.168	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.011	0.015	30.678	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	SER	0	0.014	-0.006	33.660	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	117	SER	0	0.024	0.013	36.924	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.023	0.007	38.583	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	119	SER	0	0.028	0.006	38.305	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.070	-0.030	33.944	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.858	0.933	36.554	-0.099	-0.099	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.061	0.030	35.565	0.006	0.006	0.000	0.000	0.000	0.000
122	A	123	PRO	0	-0.010	-0.016	33.704	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	124	SER	0	-0.040	-0.017	36.777	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.022	-0.013	35.477	0.002	0.002	0.000	0.000	0.000	0.000
125	A	126	PHE	0	-0.001	0.002	38.685	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	127	PRO	0	0.046	0.022	39.952	0.005	0.005	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.042	-0.007	38.842	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.027	-0.013	41.952	0.003	0.003	0.000	0.000	0.000	0.000
129	A	130	PRO	0	0.074	0.058	42.461	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	131	SER	0	-0.050	-0.023	44.699	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.086	0.043	47.567	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.875	0.933	49.088	-0.072	-0.072	0.000	0.000	0.000	0.000
133	A	134	SER	0	0.059	0.031	43.903	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	135	THR	0	0.000	0.005	44.734	0.005	0.005	0.000	0.000	0.000	0.000
135	A	136	SER	0	0.028	0.021	44.068	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	137	GLY	0	-0.025	-0.004	46.163	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.037	0.010	44.178	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.049	-0.027	39.455	0.005	0.005	0.000	0.000	0.000	0.000
139	A	140	ALA	0	0.022	0.007	40.801	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	141	ALA	0	0.007	0.018	38.831	0.007	0.007	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.036	-0.005	36.913	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.041	0.001	36.797	0.008	0.008	0.000	0.000	0.000	0.000
143	A	144	CYS	0	-0.065	-0.019	32.127	0.006	0.006	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.024	0.016	36.121	0.004	0.004	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.016	-0.018	33.424	0.001	0.001	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.877	0.909	36.625	-0.085	-0.085	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.786	-0.881	39.014	0.087	0.087	0.000	0.000	0.000	0.000
148	A	149	TYR	0	-0.033	-0.020	31.360	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	PHE	0	0.056	0.027	34.733	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	151	PRO	0	0.004	0.014	30.641	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.777	-0.880	28.381	0.159	0.159	0.000	0.000	0.000	0.000
152	A	153	PRO	0	-0.028	-0.015	24.693	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.021	-0.024	27.704	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	155	THR	0	-0.061	-0.036	23.487	0.007	0.007	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.019	0.002	26.582	0.008	0.008	0.000	0.000	0.000	0.000
156	A	157	SER	0	0.001	0.012	25.349	0.019	0.019	0.000	0.000	0.000	0.000
157	A	158	TRP	0	0.021	0.002	27.417	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	159	ASN	0	0.022	-0.001	28.647	0.012	0.012	0.000	0.000	0.000	0.000
159	A	160	SER	0	-0.008	-0.026	26.354	0.003	0.003	0.000	0.000	0.000	0.000
160	A	161	GLY	0	-0.015	-0.001	24.199	0.023	0.023	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.007	0.016	24.603	0.020	0.020	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.046	-0.017	26.785	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	164	THR	0	0.028	0.005	23.974	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	165	SER	0	0.009	-0.012	27.131	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.050	0.025	29.262	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.020	0.009	28.311	-0.014	-0.014	0.000	0.000	0.000	0.000
167	A	168	HIS	0	-0.063	-0.040	29.018	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	169	THR	0	0.016	0.000	27.747	-0.016	-0.016	0.000	0.000	0.000	0.000
169	A	170	PHE	0	-0.010	0.008	29.386	0.002	0.002	0.000	0.000	0.000	0.000
170	A	171	PRO	0	-0.002	-0.004	29.595	0.003	0.003	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.007	0.016	30.864	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	173	VAL	0	-0.026	-0.021	32.806	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.022	0.000	36.107	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	GLN	0	-0.028	-0.021	37.841	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	176	SER	0	0.036	0.002	41.523	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	SER	0	-0.026	-0.009	43.344	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	178	GLY	0	0.039	0.024	40.995	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.091	-0.033	38.743	0.004	0.004	0.000	0.000	0.000	0.000
179	A	180	TYR	0	0.044	0.026	32.678	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	181	SER	0	0.007	-0.009	36.314	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	182	LEU	0	0.032	0.034	30.520	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	SER	0	0.014	-0.015	34.210	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	184	SER	0	0.009	0.016	30.367	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	VAL	0	-0.001	-0.016	33.099	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.043	0.029	32.593	0.011	0.011	0.000	0.000	0.000	0.000
186	A	187	THR	0	-0.034	-0.008	34.507	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.029	0.006	35.415	0.009	0.009	0.000	0.000	0.000	0.000
188	A	189	PRO	0	0.042	0.017	37.330	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	190	SER	0	-0.001	-0.015	40.589	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	SER	0	0.001	0.007	43.071	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	192	SER	0	-0.019	-0.006	40.016	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.004	-0.020	41.212	0.004	0.004	0.000	0.000	0.000	0.000
193	A	194	GLY	0	0.014	0.016	43.205	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	195	THR	0	0.005	-0.008	40.905	0.001	0.001	0.000	0.000	0.000	0.000
195	A	196	GLN	0	-0.022	0.000	35.088	0.008	0.008	0.000	0.000	0.000	0.000
196	A	197	THR	0	-0.015	0.004	37.839	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	TYR	0	0.029	0.013	34.875	0.012	0.012	0.000	0.000	0.000	0.000
198	A	199	ILE	0	0.011	-0.008	32.885	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	201	ASN	0	0.020	-0.007	28.259	0.000	0.000	0.000	0.000	0.000	0.000
200	A	202	VAL	0	-0.019	-0.011	28.598	0.014	0.014	0.000	0.000	0.000	0.000
201	A	203	ASN	0	0.000	-0.016	26.156	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	204	HIS	0	0.038	0.060	27.903	0.006	0.006	0.000	0.000	0.000	0.000
203	A	205	LYS	1	1.031	1.004	21.218	-0.336	-0.336	0.000	0.000	0.000	0.000
204	A	206	PRO	0	-0.012	0.000	27.130	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	207	SER	0	0.024	0.000	29.618	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	208	ASN	0	-0.042	-0.018	30.151	0.007	0.007	0.000	0.000	0.000	0.000
207	A	209	THR	0	0.006	0.004	30.913	0.007	0.007	0.000	0.000	0.000	0.000
208	A	210	LYS	1	0.849	0.906	27.408	-0.185	-0.185	0.000	0.000	0.000	0.000
209	A	211	VAL	0	-0.008	0.001	31.075	0.001	0.001	0.000	0.000	0.000	0.000
210	A	212	ASP	-1	-0.770	-0.877	31.045	0.208	0.208	0.000	0.000	0.000	0.000
211	A	213	LYS	1	0.896	0.969	34.058	-0.121	-0.121	0.000	0.000	0.000	0.000
212	A	214	LYS	1	0.900	0.935	36.338	-0.115	-0.115	0.000	0.000	0.000	0.000
213	A	215	ALA	0	-0.026	-0.015	38.538	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	216	GLU	-1	-0.793	-0.893	40.282	0.118	0.118	0.000	0.000	0.000	0.000
215	A	217	PRO	0	-0.028	-0.025	43.265	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	218	LYS	1	0.795	0.894	46.106	-0.090	-0.090	0.000	0.000	0.000	0.000
217	A	219	SER	0	0.012	0.012	48.694	0.000	0.000	0.000	0.000	0.000	0.000
218	A	220	CYS	0	0.032	0.028	51.681	0.000	0.000	0.000	0.000	0.000	0.000

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