FMO DATABASE

FMODB ID: G6V81

Calculation Name: 4YZK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4YZK

Chain ID: A

ChEMBL ID:

UniProt ID: A0A077

Base Structure: X-ray

Registration Date: 2023-06-22

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	355
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5606924.733228
FMO2-HF: Nuclear repulsion	5471576.852044
FMO2-HF: Total energy	-135347.881183
FMO2-MP2: Total energy	-135741.976859

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:34:MET)

Summations of interaction energy for fragment #1(A:34: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.
-12.678	-5.154	9.696	-4.715	-12.504	-0.022

Interaction energy analysis for fragmet #1(A:34:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.011

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	36	PHE	0	0.016	0.016	3.801	-1.003	1.041	-0.028	-0.946	-1.071	0.000
4	A	37	ASP	-1	-0.960	-0.990	5.959	0.317	0.317	0.000	0.000	0.000	0.000
5	A	38	SER	0	0.021	0.012	8.574	0.143	0.143	0.000	0.000	0.000	0.000
6	A	39	ASP	-1	-0.862	-0.930	11.408	0.038	0.038	0.000	0.000	0.000	0.000
7	A	40	ARG	1	0.732	0.848	14.405	0.030	0.030	0.000	0.000	0.000	0.000
8	A	41	TYR	0	-0.036	-0.051	12.493	0.002	0.002	0.000	0.000	0.000	0.000
9	A	42	ARG	1	0.945	0.962	13.652	0.218	0.218	0.000	0.000	0.000	0.000
10	A	43	PRO	0	0.019	0.005	11.421	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	44	THR	0	-0.038	-0.041	12.379	-0.103	-0.103	0.000	0.000	0.000	0.000
12	A	45	ASP	-1	-0.810	-0.874	14.193	-0.305	-0.305	0.000	0.000	0.000	0.000
13	A	46	THR	0	0.023	0.015	13.269	-0.094	-0.094	0.000	0.000	0.000	0.000
14	A	47	TYR	0	0.020	-0.011	6.112	0.056	0.056	0.000	0.000	0.000	0.000
15	A	48	ALA	0	0.022	0.015	12.691	0.103	0.103	0.000	0.000	0.000	0.000
16	A	49	GLU	-1	-0.903	-0.964	16.265	-0.264	-0.264	0.000	0.000	0.000	0.000
17	A	50	VAL	0	-0.001	0.006	12.163	0.053	0.053	0.000	0.000	0.000	0.000
18	A	51	ALA	0	-0.004	-0.006	14.954	0.071	0.071	0.000	0.000	0.000	0.000
19	A	52	CYS	0	-0.054	-0.015	16.221	0.048	0.048	0.000	0.000	0.000	0.000
20	A	53	ASP	-1	-0.752	-0.818	17.685	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	54	LYS	1	0.864	0.950	13.733	-0.128	-0.128	0.000	0.000	0.000	0.000
22	A	55	VAL	0	0.007	0.008	18.187	0.025	0.025	0.000	0.000	0.000	0.000
23	A	56	CYS	0	-0.053	-0.035	20.710	0.006	0.006	0.000	0.000	0.000	0.000
24	A	57	ARG	1	0.851	0.932	16.935	-0.044	-0.044	0.000	0.000	0.000	0.000
25	A	58	ALA	0	-0.016	0.000	20.860	0.014	0.014	0.000	0.000	0.000	0.000
26	A	59	TYR	0	-0.009	-0.027	22.717	0.008	0.008	0.000	0.000	0.000	0.000
27	A	60	GLU	-1	-0.942	-0.969	25.297	0.011	0.011	0.000	0.000	0.000	0.000
28	A	61	GLY	0	0.011	0.012	25.460	0.002	0.002	0.000	0.000	0.000	0.000
29	A	62	LEU	0	-0.121	-0.060	26.458	0.006	0.006	0.000	0.000	0.000	0.000
30	A	63	GLY	0	-0.032	-0.004	28.810	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	64	ALA	0	-0.056	-0.037	29.464	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	65	ASP	-1	-0.935	-0.971	31.372	0.010	0.010	0.000	0.000	0.000	0.000
33	A	66	GLY	0	-0.045	-0.022	32.946	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	67	GLY	0	-0.011	-0.006	30.507	0.004	0.004	0.000	0.000	0.000	0.000
35	A	68	ASP	-1	-0.886	-0.941	28.362	-0.068	-0.068	0.000	0.000	0.000	0.000
36	A	69	ARG	1	0.959	0.962	21.968	0.086	0.086	0.000	0.000	0.000	0.000
37	A	70	GLU	-1	-0.919	-0.962	25.841	-0.160	-0.160	0.000	0.000	0.000	0.000
38	A	71	SER	0	-0.018	-0.011	26.718	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	72	LEU	0	0.001	0.016	22.873	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	73	LEU	0	0.079	0.017	20.244	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	74	ALA	0	0.001	0.007	22.099	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	75	PHE	0	-0.023	-0.011	22.626	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	76	LEU	0	0.012	-0.002	18.776	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	77	ARG	1	0.938	0.989	18.801	0.253	0.253	0.000	0.000	0.000	0.000
45	A	78	ASP	-1	-0.889	-0.928	19.711	-0.202	-0.202	0.000	0.000	0.000	0.000
46	A	79	LEU	0	-0.061	-0.033	19.026	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	80	THR	0	-0.056	-0.057	14.965	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	81	ASP	-1	-0.932	-0.925	15.929	-0.395	-0.395	0.000	0.000	0.000	0.000
49	A	82	PRO	0	-0.033	-0.029	16.100	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	83	TRP	0	0.017	-0.028	11.628	-0.062	-0.062	0.000	0.000	0.000	0.000
51	A	84	GLY	0	0.048	0.019	12.906	-0.084	-0.084	0.000	0.000	0.000	0.000
52	A	85	GLU	-1	-0.878	-0.954	14.967	-0.368	-0.368	0.000	0.000	0.000	0.000
53	A	86	LEU	0	-0.074	-0.028	10.509	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	87	PRO	0	-0.004	0.001	11.260	0.075	0.075	0.000	0.000	0.000	0.000
55	A	88	VAL	0	0.053	0.026	8.535	-0.265	-0.265	0.000	0.000	0.000	0.000
56	A	89	GLY	0	-0.009	-0.005	7.780	-0.231	-0.231	0.000	0.000	0.000	0.000
57	A	90	THR	0	-0.108	-0.042	7.116	-0.144	-0.144	0.000	0.000	0.000	0.000
58	A	91	PRO	0	-0.042	-0.007	2.334	-1.079	-0.102	1.841	-0.783	-2.035	-0.002
59	A	92	PRO	0	-0.005	0.004	2.142	-0.525	-0.017	1.403	-0.388	-1.522	-0.003
60	A	93	GLU	-1	-0.975	-0.994	2.846	-6.329	-5.133	0.885	-0.954	-1.127	-0.011
61	A	94	ASP	-1	-0.939	-0.953	4.494	-1.833	-1.638	0.000	-0.032	-0.162	0.000
62	A	95	ALA	0	-0.014	-0.012	2.223	-1.455	-1.183	3.163	-1.248	-2.188	0.005
63	A	96	CYS	0	-0.075	-0.012	3.042	1.005	0.092	0.089	1.122	-0.298	0.000
64	A	97	TRP	0	-0.004	-0.003	6.035	0.645	0.645	0.000	0.000	0.000	0.000
65	A	98	VAL	0	-0.038	-0.011	8.984	0.102	0.102	0.000	0.000	0.000	0.000
66	A	99	SER	0	-0.026	-0.025	7.862	-0.120	-0.120	0.000	0.000	0.000	0.000
67	A	100	ILE	0	-0.014	-0.013	7.371	0.367	0.367	0.000	0.000	0.000	0.000
68	A	101	ASP	-1	-0.782	-0.881	5.453	1.590	1.590	0.000	0.000	0.000	0.000
69	A	102	GLY	0	0.011	-0.004	3.111	1.062	2.555	1.464	-1.202	-1.754	-0.008
70	A	103	MET	0	-0.024	0.001	3.983	-2.435	-2.480	0.003	0.304	-0.262	-0.001
71	A	104	PRO	0	0.029	0.011	6.371	0.042	0.042	0.000	0.000	0.000	0.000
72	A	105	LEU	0	-0.029	-0.036	8.454	-0.031	-0.031	0.000	0.000	0.000	0.000
73	A	106	GLU	-1	-0.820	-0.908	10.758	0.593	0.593	0.000	0.000	0.000	0.000
74	A	107	THR	0	-0.014	0.007	13.198	-0.098	-0.098	0.000	0.000	0.000	0.000
75	A	108	SER	0	-0.026	-0.002	16.547	0.036	0.036	0.000	0.000	0.000	0.000
76	A	109	VAL	0	0.048	0.033	19.361	-0.031	-0.031	0.000	0.000	0.000	0.000
77	A	110	ALA	0	-0.055	-0.026	22.889	0.017	0.017	0.000	0.000	0.000	0.000
78	A	111	TRP	0	0.074	0.025	24.400	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	112	ALA	0	-0.007	-0.035	29.019	0.005	0.005	0.000	0.000	0.000	0.000
80	A	113	GLY	0	-0.002	0.010	31.852	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	114	ARG	1	0.925	0.955	35.154	-0.050	-0.050	0.000	0.000	0.000	0.000
82	A	115	LYS	1	0.964	1.001	31.834	-0.051	-0.051	0.000	0.000	0.000	0.000
83	A	116	ALA	0	0.055	0.019	28.309	0.008	0.008	0.000	0.000	0.000	0.000
84	A	117	GLY	0	-0.007	0.007	27.471	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	118	VAL	0	0.042	0.030	21.940	0.018	0.018	0.000	0.000	0.000	0.000
86	A	119	ARG	1	0.817	0.885	21.103	-0.133	-0.133	0.000	0.000	0.000	0.000
87	A	120	LEU	0	0.018	0.022	15.306	0.023	0.023	0.000	0.000	0.000	0.000
88	A	121	SER	0	0.002	-0.010	14.796	-0.045	-0.045	0.000	0.000	0.000	0.000
89	A	122	LEU	0	-0.008	-0.007	12.752	0.010	0.010	0.000	0.000	0.000	0.000
90	A	123	GLU	-1	-0.822	-0.942	9.737	-0.036	-0.036	0.000	0.000	0.000	0.000
91	A	124	SER	0	-0.048	-0.042	9.953	-0.125	-0.125	0.000	0.000	0.000	0.000
92	A	125	PRO	0	0.077	0.023	6.610	0.023	0.023	0.000	0.000	0.000	0.000
93	A	126	ARG	1	0.787	0.885	6.964	0.234	0.234	0.000	0.000	0.000	0.000
94	A	127	GLY	0	0.108	0.073	9.288	0.013	0.013	0.000	0.000	0.000	0.000
95	A	128	PRO	0	0.010	0.000	10.428	0.076	0.076	0.000	0.000	0.000	0.000
96	A	129	ALA	0	0.112	0.038	11.817	0.011	0.011	0.000	0.000	0.000	0.000
97	A	130	LYS	1	0.901	0.971	12.665	0.305	0.305	0.000	0.000	0.000	0.000
98	A	131	ARG	1	0.909	0.942	13.589	0.711	0.711	0.000	0.000	0.000	0.000
99	A	132	ARG	1	0.815	0.920	5.547	1.351	1.351	0.000	0.000	0.000	0.000
100	A	133	MET	0	0.000	0.004	12.682	0.071	0.071	0.000	0.000	0.000	0.000
101	A	134	GLU	-1	-0.889	-0.952	15.783	-0.269	-0.269	0.000	0.000	0.000	0.000
102	A	135	ASP	-1	-0.748	-0.827	13.810	-0.558	-0.558	0.000	0.000	0.000	0.000
103	A	136	GLY	0	0.016	0.009	16.002	0.035	0.035	0.000	0.000	0.000	0.000
104	A	137	MET	0	-0.004	-0.004	17.155	0.031	0.031	0.000	0.000	0.000	0.000
105	A	138	ALA	0	0.002	0.002	19.775	0.028	0.028	0.000	0.000	0.000	0.000
106	A	139	LEU	0	0.000	0.005	17.739	0.022	0.022	0.000	0.000	0.000	0.000
107	A	140	THR	0	0.058	0.017	20.635	0.024	0.024	0.000	0.000	0.000	0.000
108	A	141	ARG	1	0.741	0.826	22.861	0.153	0.153	0.000	0.000	0.000	0.000
109	A	142	ARG	1	0.868	0.944	20.618	0.234	0.234	0.000	0.000	0.000	0.000
110	A	143	LEU	0	-0.027	-0.013	21.834	0.010	0.010	0.000	0.000	0.000	0.000
111	A	144	ALA	0	-0.006	0.003	25.734	0.012	0.012	0.000	0.000	0.000	0.000
112	A	145	GLY	0	-0.002	0.002	28.832	0.008	0.008	0.000	0.000	0.000	0.000
113	A	146	ARG	1	0.827	0.925	23.960	0.132	0.132	0.000	0.000	0.000	0.000
114	A	147	PRO	0	0.036	-0.007	30.373	0.006	0.006	0.000	0.000	0.000	0.000
115	A	148	GLY	0	-0.010	0.004	31.617	0.003	0.003	0.000	0.000	0.000	0.000
116	A	149	VAL	0	-0.042	-0.011	27.657	0.007	0.007	0.000	0.000	0.000	0.000
117	A	150	SER	0	-0.026	-0.010	30.131	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	151	VAL	0	0.051	0.013	26.519	0.005	0.005	0.000	0.000	0.000	0.000
119	A	152	ASP	-1	-0.905	-0.947	28.833	-0.051	-0.051	0.000	0.000	0.000	0.000
120	A	153	PRO	0	-0.034	-0.011	29.668	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	154	CYS	0	0.042	0.005	24.111	0.002	0.002	0.000	0.000	0.000	0.000
122	A	155	LEU	0	0.003	-0.011	26.447	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	156	ARG	1	0.901	0.964	28.464	0.029	0.029	0.000	0.000	0.000	0.000
124	A	157	VAL	0	0.018	0.008	26.212	0.004	0.004	0.000	0.000	0.000	0.000
125	A	158	GLU	-1	-0.753	-0.834	23.276	-0.120	-0.120	0.000	0.000	0.000	0.000
126	A	159	ASP	-1	-0.841	-0.894	24.165	-0.055	-0.055	0.000	0.000	0.000	0.000
127	A	160	LEU	0	-0.015	0.009	25.782	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	161	PHE	0	-0.069	-0.045	20.973	0.014	0.014	0.000	0.000	0.000	0.000
129	A	162	THR	0	-0.051	-0.031	20.112	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	163	ASP	-1	-0.844	-0.951	20.678	-0.093	-0.093	0.000	0.000	0.000	0.000
131	A	164	ASP	-1	-0.887	-0.953	20.385	-0.212	-0.212	0.000	0.000	0.000	0.000
132	A	165	ASP	-1	-0.993	-0.998	19.378	-0.211	-0.211	0.000	0.000	0.000	0.000
133	A	166	PRO	0	-0.037	-0.001	15.842	0.032	0.032	0.000	0.000	0.000	0.000
134	A	167	GLN	0	-0.003	-0.011	16.195	-0.033	-0.033	0.000	0.000	0.000	0.000
135	A	168	GLY	0	-0.027	-0.014	15.156	0.006	0.006	0.000	0.000	0.000	0.000
136	A	169	TYR	0	-0.019	-0.025	10.086	-0.040	-0.040	0.000	0.000	0.000	0.000
137	A	170	PHE	0	0.034	0.018	10.349	-0.037	-0.037	0.000	0.000	0.000	0.000
138	A	171	THR	0	-0.002	0.010	12.640	0.005	0.005	0.000	0.000	0.000	0.000
139	A	172	ILE	0	0.012	0.003	14.788	0.041	0.041	0.000	0.000	0.000	0.000
140	A	173	ALA	0	0.012	0.026	13.481	-0.038	-0.038	0.000	0.000	0.000	0.000
141	A	174	HIS	0	0.000	-0.008	15.241	0.009	0.009	0.000	0.000	0.000	0.000
142	A	175	ALA	0	-0.008	0.003	16.696	0.020	0.020	0.000	0.000	0.000	0.000
143	A	176	VAL	0	-0.020	0.004	19.160	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	177	ALA	0	-0.008	-0.013	21.778	0.019	0.019	0.000	0.000	0.000	0.000
145	A	178	TRP	0	0.045	0.029	20.959	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	179	THR	0	-0.050	-0.027	27.278	0.011	0.011	0.000	0.000	0.000	0.000
147	A	180	PRO	0	0.056	0.014	30.828	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	181	GLY	0	-0.005	0.009	33.703	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	182	GLY	0	0.028	0.023	32.230	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	183	HIS	0	-0.055	-0.045	30.709	0.000	0.000	0.000	0.000	0.000	0.000
151	A	184	PRO	0	-0.014	-0.005	26.446	0.008	0.008	0.000	0.000	0.000	0.000
152	A	185	ARG	1	0.926	0.979	26.914	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	186	TYR	0	0.089	0.038	22.473	0.000	0.000	0.000	0.000	0.000	0.000
154	A	187	LYS	1	0.835	0.931	21.144	-0.071	-0.071	0.000	0.000	0.000	0.000
155	A	188	ILE	0	0.031	0.010	19.600	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	189	PHE	0	-0.042	-0.035	16.855	0.030	0.030	0.000	0.000	0.000	0.000
157	A	190	LEU	0	0.019	0.000	17.996	-0.028	-0.028	0.000	0.000	0.000	0.000
158	A	191	ASN	0	0.053	0.019	15.913	0.058	0.058	0.000	0.000	0.000	0.000
159	A	192	PRO	0	0.003	0.007	18.677	-0.025	-0.025	0.000	0.000	0.000	0.000
160	A	193	ALA	0	-0.018	-0.011	18.811	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	194	VAL	0	0.005	0.021	18.232	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	195	ARG	1	0.839	0.926	19.339	0.058	0.058	0.000	0.000	0.000	0.000
163	A	196	GLY	0	0.014	0.013	20.621	0.005	0.005	0.000	0.000	0.000	0.000
164	A	197	ARG	1	0.812	0.855	20.021	-0.207	-0.207	0.000	0.000	0.000	0.000
165	A	198	GLU	-1	-0.901	-0.950	22.824	0.064	0.064	0.000	0.000	0.000	0.000
166	A	199	GLN	0	0.036	0.021	25.266	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	200	ALA	0	0.024	0.030	23.332	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	201	ALA	0	0.015	-0.003	25.009	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	202	ALA	0	0.028	0.021	28.312	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	203	ARG	1	0.893	0.939	24.606	0.015	0.015	0.000	0.000	0.000	0.000
171	A	204	THR	0	-0.015	-0.018	25.858	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	205	GLU	-1	-0.887	-0.931	27.717	0.035	0.035	0.000	0.000	0.000	0.000
173	A	206	GLU	-1	-0.863	-0.920	30.613	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	207	ALA	0	0.013	-0.007	28.027	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	208	MET	0	-0.031	-0.018	30.107	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	209	ILE	0	0.001	0.006	32.061	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	210	ARG	1	0.737	0.842	30.261	0.026	0.026	0.000	0.000	0.000	0.000
178	A	211	LEU	0	-0.092	-0.041	29.181	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	212	GLY	0	-0.014	0.004	33.880	0.001	0.001	0.000	0.000	0.000	0.000
180	A	213	LEU	0	-0.062	-0.040	32.224	0.003	0.003	0.000	0.000	0.000	0.000
181	A	214	GLU	-1	-0.839	-0.937	35.681	0.024	0.024	0.000	0.000	0.000	0.000
182	A	215	GLN	0	-0.041	-0.018	37.381	0.003	0.003	0.000	0.000	0.000	0.000
183	A	216	PRO	0	0.024	0.014	35.728	0.003	0.003	0.000	0.000	0.000	0.000
184	A	217	TRP	0	-0.018	-0.022	29.464	0.008	0.008	0.000	0.000	0.000	0.000
185	A	218	ARG	1	0.952	0.989	35.003	-0.024	-0.024	0.000	0.000	0.000	0.000
186	A	219	ALA	0	0.039	0.033	37.991	0.003	0.003	0.000	0.000	0.000	0.000
187	A	220	LEU	0	-0.032	-0.013	30.929	0.004	0.004	0.000	0.000	0.000	0.000
188	A	221	THR	0	0.015	-0.014	34.570	0.007	0.007	0.000	0.000	0.000	0.000
189	A	222	GLU	-1	-0.956	-0.982	35.521	0.049	0.049	0.000	0.000	0.000	0.000
190	A	223	HIS	0	-0.085	-0.036	35.655	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	224	LEU	0	-0.083	-0.039	31.449	0.006	0.006	0.000	0.000	0.000	0.000
192	A	225	GLY	0	-0.022	-0.006	35.410	0.005	0.005	0.000	0.000	0.000	0.000
193	A	226	GLY	0	-0.032	-0.015	37.053	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	227	ALA	0	-0.017	-0.008	33.985	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	228	TYR	0	-0.014	-0.020	28.755	0.008	0.008	0.000	0.000	0.000	0.000
196	A	229	GLY	0	0.032	0.026	28.692	0.002	0.002	0.000	0.000	0.000	0.000
197	A	230	PRO	0	0.026	-0.012	25.519	0.003	0.003	0.000	0.000	0.000	0.000
198	A	231	GLU	-1	-0.865	-0.928	25.777	0.150	0.150	0.000	0.000	0.000	0.000
199	A	232	HIS	0	0.018	0.007	26.968	0.014	0.014	0.000	0.000	0.000	0.000
200	A	233	GLU	-1	-0.752	-0.826	22.451	0.173	0.173	0.000	0.000	0.000	0.000
201	A	234	PRO	0	0.014	-0.007	23.727	0.017	0.017	0.000	0.000	0.000	0.000
202	A	235	ALA	0	-0.001	0.009	18.840	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	236	ALA	0	-0.001	-0.010	18.159	0.003	0.003	0.000	0.000	0.000	0.000
204	A	237	LEU	0	-0.010	0.016	20.079	0.003	0.003	0.000	0.000	0.000	0.000
205	A	238	ALA	0	-0.014	-0.009	21.194	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	239	MET	0	-0.007	0.007	22.819	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	240	ASP	-1	-0.820	-0.908	24.703	0.032	0.032	0.000	0.000	0.000	0.000
208	A	241	LEU	0	-0.033	-0.013	23.484	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	242	VAL	0	-0.006	-0.002	27.669	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	243	PRO	0	0.014	0.008	31.242	0.002	0.002	0.000	0.000	0.000	0.000
211	A	244	GLY	0	0.003	-0.006	34.676	0.003	0.003	0.000	0.000	0.000	0.000
212	A	245	ASP	-1	-0.874	-0.954	36.367	0.010	0.010	0.000	0.000	0.000	0.000
213	A	246	ASP	-1	-0.959	-0.983	33.872	0.016	0.016	0.000	0.000	0.000	0.000
214	A	247	PHE	0	-0.043	-0.007	29.378	0.003	0.003	0.000	0.000	0.000	0.000
215	A	248	ARG	1	0.869	0.914	26.711	-0.056	-0.056	0.000	0.000	0.000	0.000
216	A	249	VAL	0	0.036	0.023	26.949	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	250	GLN	0	-0.047	-0.019	24.495	0.000	0.000	0.000	0.000	0.000	0.000
218	A	251	VAL	0	0.077	0.042	24.920	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	252	TYR	0	-0.035	-0.024	21.501	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	253	LEU	0	-0.021	-0.005	23.257	0.000	0.000	0.000	0.000	0.000	0.000
221	A	254	ALA	0	0.026	0.010	20.888	0.012	0.012	0.000	0.000	0.000	0.000
222	A	255	HIS	0	-0.031	-0.012	22.890	-0.022	-0.022	0.000	0.000	0.000	0.000
223	A	256	SER	0	-0.020	-0.015	23.204	0.019	0.019	0.000	0.000	0.000	0.000
224	A	257	GLY	0	-0.017	-0.011	24.767	-0.017	-0.017	0.000	0.000	0.000	0.000
225	A	258	VAL	0	0.012	0.005	27.280	-0.017	-0.017	0.000	0.000	0.000	0.000
226	A	259	SER	0	0.055	0.042	28.536	0.010	0.010	0.000	0.000	0.000	0.000
227	A	260	ALA	0	0.060	0.017	29.984	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	261	GLU	-1	-0.851	-0.927	30.850	0.143	0.143	0.000	0.000	0.000	0.000
229	A	262	ALA	0	0.015	0.008	32.930	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	263	ILE	0	0.010	0.006	27.031	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	264	ASP	-1	-0.806	-0.907	31.092	0.113	0.113	0.000	0.000	0.000	0.000
232	A	265	ALA	0	0.034	0.015	33.441	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	266	LYS	1	0.858	0.942	30.587	-0.139	-0.139	0.000	0.000	0.000	0.000
234	A	267	SER	0	-0.043	-0.028	32.021	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	268	ALA	0	-0.031	-0.020	34.087	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	269	VAL	0	0.003	0.020	35.748	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	270	ALA	0	-0.059	-0.035	34.453	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	271	ALA	0	-0.038	-0.026	36.439	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	272	ASP	-1	-0.963	-0.979	36.233	0.072	0.072	0.000	0.000	0.000	0.000
240	A	273	HIS	1	0.857	0.940	33.359	-0.104	-0.104	0.000	0.000	0.000	0.000
241	A	274	VAL	0	0.045	0.027	36.591	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	275	PRO	0	0.063	0.032	36.978	0.008	0.008	0.000	0.000	0.000	0.000
243	A	276	GLY	0	0.004	0.004	36.795	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	277	SER	0	-0.057	-0.032	34.338	0.009	0.009	0.000	0.000	0.000	0.000
245	A	278	PHE	0	0.026	0.000	30.278	0.007	0.007	0.000	0.000	0.000	0.000
246	A	279	ALA	0	0.013	0.003	30.587	0.012	0.012	0.000	0.000	0.000	0.000
247	A	280	ARG	1	0.871	0.923	31.929	-0.102	-0.102	0.000	0.000	0.000	0.000
248	A	281	ALA	0	0.029	0.036	28.574	0.005	0.005	0.000	0.000	0.000	0.000
249	A	282	LEU	0	0.006	0.002	25.552	0.013	0.013	0.000	0.000	0.000	0.000
250	A	283	ARG	1	0.862	0.915	27.619	-0.132	-0.132	0.000	0.000	0.000	0.000
251	A	284	GLY	0	-0.019	-0.006	29.780	0.005	0.005	0.000	0.000	0.000	0.000
252	A	285	ILE	0	-0.016	-0.008	24.286	0.003	0.003	0.000	0.000	0.000	0.000
253	A	286	ASN	0	0.000	-0.006	21.478	0.006	0.006	0.000	0.000	0.000	0.000
254	A	287	GLY	0	-0.043	0.004	25.070	0.013	0.013	0.000	0.000	0.000	0.000
255	A	288	ALA	0	-0.021	-0.013	27.015	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	289	ASP	-1	-0.868	-0.950	25.683	0.229	0.229	0.000	0.000	0.000	0.000
257	A	290	ASP	-1	-0.964	-0.988	25.877	0.251	0.251	0.000	0.000	0.000	0.000
258	A	291	THR	0	0.009	0.013	22.131	0.013	0.013	0.000	0.000	0.000	0.000
259	A	292	PRO	0	0.011	-0.015	19.345	0.002	0.002	0.000	0.000	0.000	0.000
260	A	293	GLU	-1	-0.922	-0.979	16.714	0.525	0.525	0.000	0.000	0.000	0.000
261	A	294	TRP	0	0.043	0.043	18.110	0.021	0.021	0.000	0.000	0.000	0.000
262	A	295	LYS	1	0.897	0.946	20.501	-0.274	-0.274	0.000	0.000	0.000	0.000
263	A	296	ARG	1	0.900	0.965	12.383	-0.791	-0.791	0.000	0.000	0.000	0.000
264	A	297	LYS	1	0.809	0.908	13.147	-0.657	-0.657	0.000	0.000	0.000	0.000
265	A	298	PRO	0	0.029	0.031	17.449	-0.021	-0.021	0.000	0.000	0.000	0.000
266	A	299	PRO	0	0.025	0.000	20.353	0.013	0.013	0.000	0.000	0.000	0.000
267	A	300	VAL	0	0.001	0.009	19.699	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	301	THR	0	-0.026	-0.020	23.013	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	302	ALA	0	-0.034	-0.009	24.165	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	303	PHE	0	0.021	0.003	25.946	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	304	SER	0	-0.080	-0.036	28.531	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	305	PHE	0	0.053	0.012	29.562	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	306	GLY	0	0.067	0.025	32.062	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	307	PRO	0	0.012	0.014	34.724	0.002	0.002	0.000	0.000	0.000	0.000
275	A	308	GLY	0	0.022	0.011	37.818	0.001	0.001	0.000	0.000	0.000	0.000
276	A	309	ARG	1	0.845	0.938	36.504	-0.027	-0.027	0.000	0.000	0.000	0.000
277	A	310	ALA	0	0.021	0.010	38.589	0.001	0.001	0.000	0.000	0.000	0.000
278	A	311	VAL	0	0.019	0.011	38.081	0.001	0.001	0.000	0.000	0.000	0.000
279	A	312	PRO	0	0.004	0.022	32.785	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	313	GLY	0	-0.043	-0.013	33.320	0.001	0.001	0.000	0.000	0.000	0.000
281	A	314	ALA	0	0.068	0.016	30.392	0.003	0.003	0.000	0.000	0.000	0.000
282	A	315	THR	0	-0.098	-0.041	26.172	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	316	LEU	0	0.043	0.040	25.906	0.005	0.005	0.000	0.000	0.000	0.000
284	A	317	TYR	0	-0.015	-0.016	20.057	-0.010	-0.010	0.000	0.000	0.000	0.000
285	A	318	VAL	0	0.011	-0.005	22.569	0.008	0.008	0.000	0.000	0.000	0.000
286	A	319	PRO	0	-0.002	0.007	17.959	0.009	0.009	0.000	0.000	0.000	0.000
287	A	320	MET	0	-0.011	0.009	17.005	-0.034	-0.034	0.000	0.000	0.000	0.000
288	A	321	ILE	0	0.033	0.060	11.677	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	322	PRO	0	-0.055	-0.052	12.790	0.039	0.039	0.000	0.000	0.000	0.000
290	A	323	VAL	0	-0.008	-0.009	14.696	-0.022	-0.022	0.000	0.000	0.000	0.000
291	A	324	HIS	0	-0.040	-0.021	17.941	-0.041	-0.041	0.000	0.000	0.000	0.000
292	A	325	GLY	0	-0.007	-0.013	16.861	0.051	0.051	0.000	0.000	0.000	0.000
293	A	326	SER	0	0.014	0.003	16.154	0.026	0.026	0.000	0.000	0.000	0.000
294	A	327	ASP	-1	-0.658	-0.800	15.604	0.446	0.446	0.000	0.000	0.000	0.000
295	A	328	ALA	0	-0.006	0.010	18.117	-0.035	-0.035	0.000	0.000	0.000	0.000
296	A	329	ALA	0	0.004	0.004	20.800	-0.023	-0.023	0.000	0.000	0.000	0.000
297	A	330	ALA	0	0.005	-0.004	19.470	-0.019	-0.019	0.000	0.000	0.000	0.000
298	A	331	ARG	1	0.921	0.957	21.485	-0.218	-0.218	0.000	0.000	0.000	0.000
299	A	332	ASP	-1	-0.841	-0.909	23.444	0.182	0.182	0.000	0.000	0.000	0.000
300	A	333	ARG	1	0.810	0.891	24.591	-0.245	-0.245	0.000	0.000	0.000	0.000
301	A	334	VAL	0	0.010	0.007	22.941	-0.015	-0.015	0.000	0.000	0.000	0.000
302	A	335	ALA	0	0.034	0.017	26.204	-0.018	-0.018	0.000	0.000	0.000	0.000
303	A	336	ALA	0	-0.043	-0.023	28.659	-0.016	-0.016	0.000	0.000	0.000	0.000
304	A	337	PHE	0	0.023	0.011	29.013	-0.010	-0.010	0.000	0.000	0.000	0.000
305	A	338	LEU	0	0.026	0.000	27.397	-0.012	-0.012	0.000	0.000	0.000	0.000
306	A	339	ARG	1	0.953	0.979	31.405	-0.120	-0.120	0.000	0.000	0.000	0.000
307	A	340	SER	0	-0.114	-0.040	34.209	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	341	GLU	-1	-0.877	-0.933	33.080	0.107	0.107	0.000	0.000	0.000	0.000
309	A	342	GLY	0	-0.048	-0.014	35.757	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	343	MET	0	-0.095	-0.047	30.863	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	344	ASP	-1	-0.867	-0.940	31.906	0.091	0.091	0.000	0.000	0.000	0.000
312	A	345	ALA	0	-0.007	-0.012	29.671	0.006	0.006	0.000	0.000	0.000	0.000
313	A	346	VAL	0	-0.005	0.005	29.211	0.008	0.008	0.000	0.000	0.000	0.000
314	A	347	GLY	0	0.047	0.024	29.613	0.001	0.001	0.000	0.000	0.000	0.000
315	A	348	TYR	0	-0.086	-0.084	21.581	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	349	GLU	-1	-0.935	-0.973	24.806	0.157	0.157	0.000	0.000	0.000	0.000
317	A	350	ALA	0	0.020	0.023	25.314	0.003	0.003	0.000	0.000	0.000	0.000
318	A	351	VAL	0	-0.027	-0.020	21.851	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	352	LEU	0	-0.018	-0.016	19.261	0.007	0.007	0.000	0.000	0.000	0.000
320	A	353	ASP	-1	-0.903	-0.942	20.803	0.161	0.161	0.000	0.000	0.000	0.000
321	A	354	ALA	0	-0.032	0.000	22.342	-0.008	-0.008	0.000	0.000	0.000	0.000
322	A	355	ILE	0	-0.042	-0.023	17.541	-0.016	-0.016	0.000	0.000	0.000	0.000
323	A	356	SER	0	-0.043	-0.038	16.721	0.022	0.022	0.000	0.000	0.000	0.000
324	A	357	ASP	-1	-0.789	-0.894	13.975	0.070	0.070	0.000	0.000	0.000	0.000
325	A	358	ARG	1	0.907	0.976	11.146	-0.350	-0.350	0.000	0.000	0.000	0.000
326	A	359	SER	0	0.010	0.009	16.741	0.013	0.013	0.000	0.000	0.000	0.000
327	A	360	LEU	0	0.096	0.023	18.273	0.033	0.033	0.000	0.000	0.000	0.000
328	A	361	PRO	0	-0.077	-0.053	18.341	0.036	0.036	0.000	0.000	0.000	0.000
329	A	362	GLU	-1	-0.967	-0.975	15.935	0.292	0.292	0.000	0.000	0.000	0.000
330	A	363	SER	0	-0.053	-0.027	13.944	0.034	0.034	0.000	0.000	0.000	0.000
331	A	364	HIS	0	-0.008	-0.024	10.940	0.019	0.019	0.000	0.000	0.000	0.000
332	A	365	THR	0	-0.010	-0.014	11.025	0.125	0.125	0.000	0.000	0.000	0.000
333	A	366	GLN	0	0.011	0.030	12.735	-0.028	-0.028	0.000	0.000	0.000	0.000
334	A	367	ASN	0	0.054	0.033	13.180	0.084	0.084	0.000	0.000	0.000	0.000
335	A	368	PHE	0	-0.023	-0.032	14.648	-0.011	-0.011	0.000	0.000	0.000	0.000
336	A	369	ILE	0	0.040	0.032	18.305	-0.013	-0.013	0.000	0.000	0.000	0.000
337	A	370	SER	0	-0.045	-0.024	21.638	0.002	0.002	0.000	0.000	0.000	0.000
338	A	371	TYR	0	-0.045	-0.047	24.040	-0.008	-0.008	0.000	0.000	0.000	0.000
339	A	372	ARG	1	0.863	0.928	27.781	-0.090	-0.090	0.000	0.000	0.000	0.000
340	A	373	GLY	0	0.069	0.058	31.134	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	374	GLY	0	0.040	-0.001	34.356	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	375	ASP	-1	-0.880	-0.935	37.893	0.062	0.062	0.000	0.000	0.000	0.000
343	A	376	SER	0	-0.099	-0.055	36.548	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	377	PRO	0	-0.005	0.022	33.531	0.003	0.003	0.000	0.000	0.000	0.000
345	A	378	ARG	1	0.864	0.902	29.124	-0.085	-0.085	0.000	0.000	0.000	0.000
346	A	379	PHE	0	0.084	0.041	24.358	0.007	0.007	0.000	0.000	0.000	0.000
347	A	380	SER	0	-0.081	-0.030	22.867	-0.020	-0.020	0.000	0.000	0.000	0.000
348	A	381	VAL	0	0.067	0.056	19.134	0.015	0.015	0.000	0.000	0.000	0.000
349	A	382	TYR	0	-0.077	-0.043	16.163	-0.048	-0.048	0.000	0.000	0.000	0.000
350	A	383	LEU	0	0.035	0.010	14.724	0.045	0.045	0.000	0.000	0.000	0.000
351	A	384	ALA	0	0.028	0.019	9.339	-0.053	-0.053	0.000	0.000	0.000	0.000
352	A	385	PRO	0	-0.064	-0.045	9.275	-0.086	-0.086	0.000	0.000	0.000	0.000
353	A	386	GLY	0	0.022	0.013	9.608	-0.091	-0.091	0.000	0.000	0.000	0.000
354	A	387	VAL	0	-0.032	-0.004	7.244	-0.125	-0.125	0.000	0.000	0.000	0.000
355	A	388	TYR	0	-0.010	-0.023	2.438	-2.900	-1.103	0.876	-0.588	-2.085	-0.002

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Interactive mode: IFIE and PIEDA for fragment #1(A:34:MET)