FMO DATABASE

FMODB ID: 4JG9N

Calculation Name: 4BVY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BVY

Chain ID: A

ChEMBL ID:

UniProt ID: O43324

Base Structure: X-ray

Registration Date: 2023-09-23

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	211
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2445531.602369
FMO2-HF: Nuclear repulsion	2364191.89431
FMO2-HF: Total energy	-81339.708059
FMO2-MP2: Total energy	-81578.482136

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:MET)

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

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.
-44.896	-40.936	46.304	-19.717	-30.545	-0.101

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : 0.021

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	LEU	0	-0.009	0.003	3.881	-0.330	1.545	-0.015	-0.916	-0.943	0.003
4	A	4	PHE	0	0.007	-0.006	5.996	-0.135	-0.135	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.015	-0.009	9.231	0.144	0.144	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.042	-0.053	12.329	-0.008	-0.008	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.778	-0.882	16.122	-0.091	-0.091	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.001	0.007	19.358	0.020	0.020	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.046	-0.025	16.680	0.019	0.019	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.055	0.027	17.757	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.033	0.006	16.194	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	CYS	0	-0.032	-0.029	13.137	0.058	0.058	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.013	0.025	13.174	-0.043	-0.043	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.025	0.029	14.031	-0.037	-0.037	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.002	-0.017	8.906	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.031	-0.012	8.932	-0.097	-0.097	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.019	0.017	10.677	-0.123	-0.123	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.013	-0.002	9.298	-0.033	-0.033	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.015	0.001	6.177	-0.027	-0.027	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.037	-0.016	6.399	-0.446	-0.446	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.831	0.892	7.857	-0.058	-0.058	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.050	0.029	3.155	-0.144	0.146	0.052	-0.078	-0.264	0.000
23	A	23	ARG	1	0.937	0.966	5.121	1.099	1.149	-0.001	0.000	-0.048	0.000
24	A	24	GLY	0	0.004	0.005	8.042	0.272	0.272	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.855	0.933	6.468	0.135	0.135	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.010	0.006	2.346	-0.098	-0.203	2.112	-0.574	-1.432	0.000
27	A	27	GLU	-1	-0.948	-0.966	3.243	-1.527	-0.349	0.038	-0.313	-0.902	-0.001
28	A	28	VAL	0	-0.012	-0.019	2.182	-11.705	-9.452	5.884	-3.327	-4.811	-0.042
29	A	29	LEU	0	0.004	0.004	3.720	1.054	2.014	0.006	-0.284	-0.682	0.001
30	A	30	ILE	0	0.005	-0.003	5.748	0.134	0.134	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.008	-0.007	8.433	0.145	0.145	0.000	0.000	0.000	0.000
32	A	32	THR	0	0.001	-0.010	10.246	0.073	0.073	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.031	0.005	12.903	0.009	0.009	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.054	0.042	15.410	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.009	-0.012	17.760	0.023	0.023	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.025	-0.027	19.938	0.016	0.016	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.784	-0.881	16.360	0.050	0.050	0.000	0.000	0.000	0.000
38	A	38	CYS	0	-0.041	-0.025	16.157	0.026	0.026	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.009	0.004	11.309	0.007	0.007	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.010	0.005	11.133	0.034	0.034	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.008	-0.008	12.270	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.006	0.012	12.511	-0.031	-0.031	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.026	-0.007	14.733	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.011	-0.007	18.010	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.937	0.960	19.832	-0.197	-0.197	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.038	0.031	17.598	0.031	0.031	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.908	0.952	13.886	-0.348	-0.348	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.010	0.035	12.858	0.010	0.010	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.001	-0.007	10.351	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.051	-0.030	8.015	0.106	0.106	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.016	0.003	2.449	-2.266	-1.153	1.654	-0.527	-2.240	0.004
52	A	52	GLN	0	0.024	0.017	4.373	0.192	0.473	-0.001	-0.041	-0.240	0.000
53	A	53	LEU	0	0.034	0.005	2.402	-3.469	-1.048	3.818	-2.162	-4.076	-0.017
54	A	54	ASP	-1	-0.824	-0.919	1.854	-20.897	-21.903	14.379	-5.817	-7.558	-0.074
55	A	55	SER	0	-0.042	-0.009	3.803	0.566	0.789	0.008	-0.066	-0.165	0.000
56	A	56	GLY	0	0.007	0.007	6.204	0.138	0.138	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.045	-0.026	7.481	-0.026	-0.026	0.000	0.000	0.000	0.000
58	A	58	TYR	0	0.032	0.003	6.976	0.134	0.134	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.004	0.017	6.645	-0.182	-0.182	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.028	-0.005	8.882	-0.143	-0.143	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.016	0.004	11.681	-0.176	-0.176	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.073	0.044	12.074	0.187	0.187	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.061	0.007	11.858	0.106	0.106	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.010	0.004	11.938	0.023	0.023	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.032	-0.015	6.609	0.302	0.302	0.000	0.000	0.000	0.000
66	A	66	CYS	0	-0.039	-0.006	7.438	0.141	0.141	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.868	0.912	9.253	-0.696	-0.696	0.000	0.000	0.000	0.000
68	A	68	TYR	0	0.001	-0.024	2.179	-5.686	-12.440	17.043	-5.270	-5.019	0.026
69	A	69	PHE	0	0.020	-0.006	2.428	-0.595	0.070	0.577	-0.136	-1.105	0.002
70	A	70	PHE	0	0.028	0.013	5.857	-0.363	-0.363	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.012	0.023	8.681	-0.122	-0.122	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.062	-0.025	2.446	-1.247	-0.731	0.750	-0.206	-1.060	-0.003
73	A	73	SER	0	-0.096	-0.059	6.873	-0.299	-0.299	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.000	0.006	9.503	-0.087	-0.087	0.000	0.000	0.000	0.000
75	A	75	TRP	0	-0.013	-0.004	11.891	0.020	0.020	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.873	-0.939	13.215	0.514	0.514	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.049	-0.029	14.953	0.037	0.037	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.769	-0.846	17.230	0.222	0.222	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.820	-0.929	20.313	0.293	0.293	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.022	0.021	22.987	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.055	-0.074	16.662	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.048	-0.029	18.865	0.085	0.085	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.025	0.021	20.425	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	TRP	0	0.002	-0.007	21.026	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.009	-0.019	15.045	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.960	-0.963	19.653	0.290	0.290	0.000	0.000	0.000	0.000
87	A	87	TRP	0	-0.007	0.000	22.346	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.825	-0.901	18.800	0.320	0.320	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.001	-0.011	20.194	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.087	-0.059	22.117	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.894	-0.934	25.836	0.127	0.127	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.044	-0.016	23.411	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.009	-0.017	20.172	-0.035	-0.035	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.022	0.012	24.620	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.034	0.022	27.921	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.009	-0.010	24.100	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.037	-0.027	25.863	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.025	-0.009	27.785	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.018	0.018	30.354	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.024	0.001	25.319	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.019	-0.033	29.629	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	102	TYR	0	0.013	-0.008	31.559	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.006	0.015	30.683	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.071	-0.039	29.044	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.069	-0.033	30.678	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	GLN	0	-0.016	-0.011	33.338	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.018	0.014	35.821	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.843	0.931	37.280	-0.056	-0.056	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.912	0.928	37.192	-0.022	-0.022	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.068	0.048	38.319	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.739	-0.864	38.005	0.047	0.047	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.881	-0.920	39.098	0.049	0.049	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.058	-0.015	33.441	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.023	0.008	33.697	0.008	0.008	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.033	0.015	35.238	0.005	0.005	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.070	-0.045	33.272	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.025	0.016	29.754	0.009	0.009	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.792	0.879	32.541	-0.041	-0.041	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.938	0.975	33.867	-0.096	-0.096	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.025	0.015	29.432	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.033	0.005	29.026	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	THR	0	0.029	-0.011	31.126	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	123	HIS	0	-0.074	-0.026	29.170	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.041	0.037	26.403	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.753	-0.877	28.971	0.047	0.047	0.000	0.000	0.000	0.000
126	A	126	HIS	0	-0.094	-0.070	31.648	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.008	-0.017	28.917	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.025	-0.002	26.171	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.025	-0.026	29.986	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.862	0.939	32.807	-0.069	-0.069	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.056	-0.004	26.612	0.006	0.006	0.000	0.000	0.000	0.000
132	A	132	ASN	0	-0.043	-0.041	31.222	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	133	CYS	0	-0.021	0.024	26.506	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.045	-0.020	26.046	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.019	-0.007	22.145	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.011	-0.026	21.482	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.003	-0.002	21.155	0.011	0.011	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.038	0.030	22.832	0.006	0.006	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.873	-0.967	23.710	0.040	0.040	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.064	-0.020	18.979	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.800	-0.851	16.618	-0.023	-0.023	0.000	0.000	0.000	0.000
142	A	142	SER	0	0.014	-0.007	16.278	0.008	0.008	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.020	-0.003	11.908	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.045	0.008	14.804	0.008	0.008	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.733	-0.849	18.247	0.100	0.100	0.000	0.000	0.000	0.000
146	A	146	ILE	0	0.019	0.006	12.963	-0.016	-0.016	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.023	-0.018	14.364	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.020	0.008	16.522	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	149	TRP	0	-0.031	-0.013	16.668	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.018	-0.028	17.150	-0.018	-0.018	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.034	-0.019	18.208	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.031	0.007	20.465	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.006	0.008	21.244	-0.018	-0.018	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.047	-0.043	21.599	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.029	-0.005	24.497	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.019	-0.001	26.413	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	157	GLN	0	-0.020	-0.007	25.752	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.901	-0.940	27.698	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	PRO	0	0.036	0.002	31.415	0.007	0.007	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.042	-0.003	33.850	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.065	-0.053	31.849	0.006	0.006	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.020	-0.004	29.770	0.008	0.008	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.035	-0.001	33.002	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.896	-0.967	35.990	0.010	0.010	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.848	-0.914	37.583	0.034	0.034	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.084	-0.014	33.483	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.030	-0.001	33.507	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.011	0.016	31.726	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.010	-0.012	27.789	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	HIS	0	0.022	0.008	28.736	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.017	0.009	29.533	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	172	TRP	0	-0.016	0.001	22.015	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	173	PHE	0	0.027	0.009	23.733	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.015	-0.003	25.049	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.024	-0.007	24.012	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.012	-0.007	19.526	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.012	-0.014	20.967	-0.017	-0.017	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.097	-0.058	23.009	-0.017	-0.017	0.000	0.000	0.000	0.000
179	A	179	GLN	0	-0.033	-0.016	18.190	-0.026	-0.026	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.789	-0.867	16.583	-0.375	-0.375	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.017	0.000	13.508	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	182	CYS	0	-0.010	0.004	15.480	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	GLN	0	0.019	0.020	17.554	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.843	0.884	12.958	0.454	0.454	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.012	0.018	14.538	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.041	0.005	15.933	0.018	0.018	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.008	-0.004	19.387	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.051	-0.038	14.299	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.040	-0.019	16.223	0.011	0.011	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.020	-0.019	18.653	0.019	0.019	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.807	0.908	19.269	0.119	0.119	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.006	-0.004	23.342	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	GLN	0	-0.026	-0.014	25.696	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.058	0.041	26.516	0.008	0.008	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.060	0.015	26.406	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.022	-0.015	27.549	0.008	0.008	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.031	-0.006	23.968	0.004	0.004	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.035	0.018	22.668	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.926	0.988	25.175	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	200	PRO	0	0.006	-0.007	24.798	0.008	0.008	0.000	0.000	0.000	0.000
201	A	201	TYR	0	0.001	0.001	19.994	0.013	0.013	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.029	-0.002	24.007	0.014	0.014	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.039	-0.018	26.841	0.003	0.003	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.829	0.920	22.816	-0.085	-0.085	0.000	0.000	0.000	0.000
205	A	205	GLN	0	-0.042	-0.007	23.108	0.028	0.028	0.000	0.000	0.000	0.000
206	A	206	PRO	0	-0.015	-0.015	26.825	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	207	GLN	0	0.040	0.035	29.959	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	208	PRO	0	-0.006	0.015	33.020	0.007	0.007	0.000	0.000	0.000	0.000
209	A	209	SER	0	0.027	0.018	33.868	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.000	-0.002	36.608	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.021	-0.012	38.965	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:MET)