FMO DATABASE

FMODB ID: N9LZQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5617040.369085
FMO2-HF: Nuclear repulsion	5481691.303712
FMO2-HF: Total energy	-135349.065373
FMO2-MP2: Total energy	-135743.166546

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.
-12.645	-6.969	10.493	-3.924	-12.244	-0.021

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 : -0.001 / q_NPA : 0.003

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	0.035	0.028	3.882	-0.586	1.058	-0.016	-0.792	-0.836	0.002
4	A	37	ASP	-1	-0.866	-0.900	6.203	0.528	0.528	0.000	0.000	0.000	0.000
5	A	38	SER	0	0.039	0.011	8.735	0.100	0.100	0.000	0.000	0.000	0.000
6	A	39	ASP	-1	-0.845	-0.901	11.780	0.176	0.176	0.000	0.000	0.000	0.000
7	A	40	ARG	1	0.780	0.885	14.777	-0.108	-0.108	0.000	0.000	0.000	0.000
8	A	41	TYR	0	-0.032	-0.041	12.695	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	42	ARG	1	0.923	0.958	13.963	0.100	0.100	0.000	0.000	0.000	0.000
10	A	43	PRO	0	-0.002	-0.009	11.211	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	44	THR	0	-0.027	-0.035	12.286	-0.082	-0.082	0.000	0.000	0.000	0.000
12	A	45	ASP	-1	-0.802	-0.883	14.577	-0.165	-0.165	0.000	0.000	0.000	0.000
13	A	46	THR	0	-0.012	-0.034	13.667	-0.034	-0.034	0.000	0.000	0.000	0.000
14	A	47	TYR	0	0.016	-0.015	6.876	0.010	0.010	0.000	0.000	0.000	0.000
15	A	48	ALA	0	0.027	0.012	13.263	0.084	0.084	0.000	0.000	0.000	0.000
16	A	49	GLU	-1	-0.849	-0.893	16.690	-0.129	-0.129	0.000	0.000	0.000	0.000
17	A	50	VAL	0	-0.006	0.002	12.297	0.038	0.038	0.000	0.000	0.000	0.000
18	A	51	ALA	0	-0.002	-0.001	15.439	0.051	0.051	0.000	0.000	0.000	0.000
19	A	52	CYS	0	-0.023	-0.009	16.480	0.020	0.020	0.000	0.000	0.000	0.000
20	A	53	ASP	-1	-0.755	-0.814	17.925	0.089	0.089	0.000	0.000	0.000	0.000
21	A	54	LYS	1	0.810	0.893	13.971	-0.296	-0.296	0.000	0.000	0.000	0.000
22	A	55	VAL	0	0.011	0.000	18.439	0.010	0.010	0.000	0.000	0.000	0.000
23	A	56	CYS	0	-0.083	-0.041	20.964	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	57	ARG	1	0.843	0.903	17.492	-0.161	-0.161	0.000	0.000	0.000	0.000
25	A	58	ALA	0	-0.020	0.002	21.244	0.008	0.008	0.000	0.000	0.000	0.000
26	A	59	TYR	0	0.003	-0.020	23.095	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	60	GLU	-1	-0.929	-0.972	24.885	0.076	0.076	0.000	0.000	0.000	0.000
28	A	61	GLY	0	0.018	0.002	25.729	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	62	LEU	0	-0.110	-0.057	26.747	0.001	0.001	0.000	0.000	0.000	0.000
30	A	63	GLY	0	-0.043	-0.008	29.000	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	64	ALA	0	-0.054	-0.034	29.964	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	65	ASP	-1	-0.923	-0.959	31.860	0.046	0.046	0.000	0.000	0.000	0.000
33	A	66	GLY	0	-0.027	-0.017	33.442	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	67	GLY	0	-0.026	-0.013	31.058	0.004	0.004	0.000	0.000	0.000	0.000
35	A	68	ASP	-1	-0.893	-0.946	29.058	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	69	ARG	1	0.908	0.929	21.466	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	70	GLU	-1	-0.854	-0.931	26.039	-0.073	-0.073	0.000	0.000	0.000	0.000
38	A	71	SER	0	-0.035	-0.011	26.988	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	72	LEU	0	0.000	0.003	23.333	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	73	LEU	0	0.036	0.017	20.673	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	74	ALA	0	-0.013	-0.008	22.426	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	75	PHE	0	-0.024	-0.014	23.419	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	76	LEU	0	0.009	-0.002	19.131	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	77	ARG	1	0.830	0.889	19.155	0.158	0.158	0.000	0.000	0.000	0.000
45	A	78	ASP	-1	-0.815	-0.887	19.939	-0.133	-0.133	0.000	0.000	0.000	0.000
46	A	79	LEU	0	-0.026	-0.010	19.298	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	80	THR	0	-0.019	-0.032	15.124	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	81	ASP	-1	-0.906	-0.921	16.034	-0.302	-0.302	0.000	0.000	0.000	0.000
49	A	82	PRO	0	-0.051	-0.031	16.149	0.003	0.003	0.000	0.000	0.000	0.000
50	A	83	TRP	0	-0.002	-0.028	11.945	-0.058	-0.058	0.000	0.000	0.000	0.000
51	A	84	GLY	0	0.038	0.009	13.150	-0.045	-0.045	0.000	0.000	0.000	0.000
52	A	85	GLU	-1	-0.789	-0.867	15.156	-0.212	-0.212	0.000	0.000	0.000	0.000
53	A	86	LEU	0	-0.042	-0.013	10.785	-0.025	-0.025	0.000	0.000	0.000	0.000
54	A	87	PRO	0	-0.018	0.003	12.008	0.075	0.075	0.000	0.000	0.000	0.000
55	A	88	VAL	0	0.050	0.018	8.805	-0.178	-0.178	0.000	0.000	0.000	0.000
56	A	89	GLY	0	-0.021	-0.009	7.909	-0.055	-0.055	0.000	0.000	0.000	0.000
57	A	90	THR	0	-0.097	-0.035	7.174	-0.137	-0.137	0.000	0.000	0.000	0.000
58	A	91	PRO	0	-0.017	-0.010	2.487	-1.107	-0.152	1.814	-0.722	-2.047	-0.001
59	A	92	PRO	0	-0.015	0.011	2.252	-1.559	-0.450	0.958	-0.429	-1.637	-0.002
60	A	93	GLU	-1	-0.980	-0.997	2.542	-6.880	-6.699	2.851	-1.352	-1.680	-0.018
61	A	94	ASP	-1	-0.917	-0.947	4.136	-2.272	-2.033	0.002	-0.063	-0.178	0.000
62	A	95	ALA	0	0.003	-0.008	2.241	-1.694	-1.211	3.137	-1.203	-2.417	0.003
63	A	96	CYS	0	-0.073	-0.007	3.017	1.066	-0.438	0.123	1.699	-0.318	0.000
64	A	97	TRP	0	-0.020	-0.010	6.166	0.661	0.661	0.000	0.000	0.000	0.000
65	A	98	VAL	0	-0.052	-0.029	9.324	0.092	0.092	0.000	0.000	0.000	0.000
66	A	99	SER	0	-0.033	-0.031	7.685	-0.193	-0.193	0.000	0.000	0.000	0.000
67	A	100	ILE	0	-0.023	-0.009	7.362	0.427	0.427	0.000	0.000	0.000	0.000
68	A	101	ASP	-1	-0.773	-0.871	5.395	1.685	1.685	0.000	0.000	0.000	0.000
69	A	102	GLY	0	0.011	0.003	3.054	0.161	1.357	1.423	-1.150	-1.470	-0.003
70	A	103	MET	0	-0.007	0.003	4.111	-1.597	-1.732	0.010	0.446	-0.321	-0.001
71	A	104	PRO	0	0.024	0.003	6.477	-0.127	-0.105	-0.001	-0.002	-0.018	0.000
72	A	105	LEU	0	-0.057	-0.044	8.696	-0.141	-0.141	0.000	0.000	0.000	0.000
73	A	106	GLU	-1	-0.787	-0.881	10.662	0.626	0.626	0.000	0.000	0.000	0.000
74	A	107	THR	0	-0.023	-0.001	13.209	-0.112	-0.112	0.000	0.000	0.000	0.000
75	A	108	SER	0	-0.016	-0.024	16.654	0.027	0.027	0.000	0.000	0.000	0.000
76	A	109	VAL	0	0.019	0.016	19.468	-0.031	-0.031	0.000	0.000	0.000	0.000
77	A	110	ALA	0	-0.029	-0.010	23.152	0.016	0.016	0.000	0.000	0.000	0.000
78	A	111	TRP	0	0.031	0.014	24.698	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	112	ALA	0	0.025	-0.004	29.615	0.003	0.003	0.000	0.000	0.000	0.000
80	A	113	GLY	0	0.002	0.013	32.225	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	114	ARG	1	0.918	0.943	35.910	-0.067	-0.067	0.000	0.000	0.000	0.000
82	A	115	LYS	1	0.935	0.983	32.791	-0.077	-0.077	0.000	0.000	0.000	0.000
83	A	116	ALA	0	0.037	0.007	28.781	0.006	0.006	0.000	0.000	0.000	0.000
84	A	117	GLY	0	0.002	0.009	27.720	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	118	VAL	0	0.024	0.026	22.017	0.018	0.018	0.000	0.000	0.000	0.000
86	A	119	ARG	1	0.810	0.884	21.034	-0.192	-0.192	0.000	0.000	0.000	0.000
87	A	120	LEU	0	0.008	0.010	15.484	0.023	0.023	0.000	0.000	0.000	0.000
88	A	121	SER	0	-0.015	-0.011	14.812	-0.068	-0.068	0.000	0.000	0.000	0.000
89	A	122	LEU	0	-0.025	-0.014	13.037	0.035	0.035	0.000	0.000	0.000	0.000
90	A	123	GLU	-1	-0.764	-0.889	8.786	0.026	0.026	0.000	0.000	0.000	0.000
91	A	124	SER	0	-0.036	-0.035	10.323	-0.060	-0.060	0.000	0.000	0.000	0.000
92	A	125	PRO	0	0.062	0.018	6.818	-0.032	-0.032	0.000	0.000	0.000	0.000
93	A	126	ARG	1	0.783	0.860	6.811	0.092	0.092	0.000	0.000	0.000	0.000
94	A	127	GLY	0	0.111	0.077	9.033	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	128	PRO	0	-0.001	-0.010	9.806	0.119	0.119	0.000	0.000	0.000	0.000
96	A	129	ALA	0	0.080	0.017	11.132	0.071	0.071	0.000	0.000	0.000	0.000
97	A	130	LYS	1	0.804	0.907	11.951	0.363	0.363	0.000	0.000	0.000	0.000
98	A	131	ARG	1	0.938	0.969	13.143	0.737	0.737	0.000	0.000	0.000	0.000
99	A	132	ARG	1	0.767	0.875	5.255	1.353	1.353	0.000	0.000	0.000	0.000
100	A	133	MET	0	-0.013	0.021	12.520	0.089	0.089	0.000	0.000	0.000	0.000
101	A	134	GLU	-1	-0.875	-0.935	15.764	-0.316	-0.316	0.000	0.000	0.000	0.000
102	A	135	ASP	-1	-0.731	-0.809	13.728	-0.486	-0.486	0.000	0.000	0.000	0.000
103	A	136	GLY	0	0.015	0.019	16.032	0.043	0.043	0.000	0.000	0.000	0.000
104	A	137	MET	0	-0.012	-0.009	17.229	0.027	0.027	0.000	0.000	0.000	0.000
105	A	138	ALA	0	-0.006	0.003	19.611	0.026	0.026	0.000	0.000	0.000	0.000
106	A	139	LEU	0	0.009	0.009	17.517	0.021	0.021	0.000	0.000	0.000	0.000
107	A	140	THR	0	0.044	0.000	20.495	0.025	0.025	0.000	0.000	0.000	0.000
108	A	141	ARG	1	0.747	0.830	22.814	0.137	0.137	0.000	0.000	0.000	0.000
109	A	142	ARG	1	0.838	0.929	20.335	0.182	0.182	0.000	0.000	0.000	0.000
110	A	143	LEU	0	-0.006	0.003	21.782	0.011	0.011	0.000	0.000	0.000	0.000
111	A	144	ALA	0	-0.018	-0.011	25.607	0.010	0.010	0.000	0.000	0.000	0.000
112	A	145	GLY	0	0.008	0.016	28.686	0.006	0.006	0.000	0.000	0.000	0.000
113	A	146	ARG	1	0.756	0.871	24.761	0.082	0.082	0.000	0.000	0.000	0.000
114	A	147	PRO	0	0.003	-0.011	30.537	0.004	0.004	0.000	0.000	0.000	0.000
115	A	148	GLY	0	0.002	-0.006	32.174	0.005	0.005	0.000	0.000	0.000	0.000
116	A	149	VAL	0	-0.040	-0.009	27.848	0.007	0.007	0.000	0.000	0.000	0.000
117	A	150	SER	0	-0.068	-0.052	30.217	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	151	VAL	0	0.050	0.015	26.647	0.005	0.005	0.000	0.000	0.000	0.000
119	A	152	ASP	-1	-0.854	-0.905	29.013	-0.037	-0.037	0.000	0.000	0.000	0.000
120	A	153	PRO	0	0.000	0.011	29.693	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	154	CYS	0	0.068	0.019	24.721	0.001	0.001	0.000	0.000	0.000	0.000
122	A	155	LEU	0	-0.021	-0.020	26.864	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	156	ARG	1	0.872	0.943	28.741	0.023	0.023	0.000	0.000	0.000	0.000
124	A	157	VAL	0	0.008	0.008	26.309	0.004	0.004	0.000	0.000	0.000	0.000
125	A	158	GLU	-1	-0.768	-0.848	22.999	-0.112	-0.112	0.000	0.000	0.000	0.000
126	A	159	ASP	-1	-0.810	-0.858	23.803	-0.066	-0.066	0.000	0.000	0.000	0.000
127	A	160	LEU	0	-0.003	0.012	25.495	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	161	PHE	0	-0.048	-0.032	21.116	0.011	0.011	0.000	0.000	0.000	0.000
129	A	162	THR	0	-0.037	-0.048	19.880	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	163	ASP	-1	-0.798	-0.931	20.451	-0.121	-0.121	0.000	0.000	0.000	0.000
131	A	164	ASP	-1	-0.878	-0.933	20.092	-0.261	-0.261	0.000	0.000	0.000	0.000
132	A	165	ASP	-1	-0.890	-0.935	19.265	-0.258	-0.258	0.000	0.000	0.000	0.000
133	A	166	PRO	0	-0.014	0.006	15.544	0.025	0.025	0.000	0.000	0.000	0.000
134	A	167	GLN	0	0.008	0.003	15.910	-0.036	-0.036	0.000	0.000	0.000	0.000
135	A	168	GLY	0	0.002	-0.002	14.697	0.031	0.031	0.000	0.000	0.000	0.000
136	A	169	TYR	0	-0.033	-0.031	9.893	-0.059	-0.059	0.000	0.000	0.000	0.000
137	A	170	PHE	0	0.058	0.028	10.100	-0.026	-0.026	0.000	0.000	0.000	0.000
138	A	171	THR	0	-0.008	0.006	12.541	0.001	0.001	0.000	0.000	0.000	0.000
139	A	172	ILE	0	0.016	0.001	15.020	0.040	0.040	0.000	0.000	0.000	0.000
140	A	173	ALA	0	-0.009	0.015	13.399	-0.031	-0.031	0.000	0.000	0.000	0.000
141	A	174	HIS	0	-0.005	-0.013	15.245	0.000	0.000	0.000	0.000	0.000	0.000
142	A	175	ALA	0	0.006	0.005	16.841	0.041	0.041	0.000	0.000	0.000	0.000
143	A	176	VAL	0	-0.037	0.002	19.355	-0.026	-0.026	0.000	0.000	0.000	0.000
144	A	177	ALA	0	0.020	0.009	21.977	0.025	0.025	0.000	0.000	0.000	0.000
145	A	178	TRP	0	0.028	0.017	21.255	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	179	THR	0	-0.022	-0.020	27.835	0.008	0.008	0.000	0.000	0.000	0.000
147	A	180	PRO	0	0.042	0.009	31.341	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	181	GLY	0	0.008	0.019	34.330	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	182	GLY	0	0.004	0.013	33.014	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	183	HIS	0	-0.026	-0.017	31.497	0.001	0.001	0.000	0.000	0.000	0.000
151	A	184	PRO	0	0.009	0.017	27.040	0.008	0.008	0.000	0.000	0.000	0.000
152	A	185	ARG	1	0.765	0.865	27.277	-0.032	-0.032	0.000	0.000	0.000	0.000
153	A	186	TYR	0	0.083	0.022	22.938	0.004	0.004	0.000	0.000	0.000	0.000
154	A	187	LYS	1	0.821	0.927	21.762	-0.110	-0.110	0.000	0.000	0.000	0.000
155	A	188	ILE	0	0.031	0.021	19.817	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	189	PHE	0	-0.008	-0.015	16.930	0.024	0.024	0.000	0.000	0.000	0.000
157	A	190	LEU	0	0.005	-0.009	18.158	-0.029	-0.029	0.000	0.000	0.000	0.000
158	A	191	ASN	0	0.052	0.022	16.068	0.059	0.059	0.000	0.000	0.000	0.000
159	A	192	PRO	0	0.004	0.008	18.708	-0.025	-0.025	0.000	0.000	0.000	0.000
160	A	193	ALA	0	-0.009	-0.009	19.024	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	194	VAL	0	-0.020	0.011	18.178	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	195	ARG	1	0.728	0.843	19.296	0.119	0.119	0.000	0.000	0.000	0.000
163	A	196	GLY	0	0.033	0.025	20.811	0.002	0.002	0.000	0.000	0.000	0.000
164	A	197	ARG	1	0.798	0.846	19.611	-0.134	-0.134	0.000	0.000	0.000	0.000
165	A	198	GLU	-1	-0.884	-0.951	22.833	0.009	0.009	0.000	0.000	0.000	0.000
166	A	199	GLN	0	0.038	0.025	24.653	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	200	ALA	0	0.002	0.022	23.040	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	201	ALA	0	0.011	0.008	24.835	0.002	0.002	0.000	0.000	0.000	0.000
169	A	202	ALA	0	0.043	0.022	28.334	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	203	ARG	1	0.850	0.920	24.063	0.057	0.057	0.000	0.000	0.000	0.000
171	A	204	THR	0	-0.028	-0.033	26.049	0.001	0.001	0.000	0.000	0.000	0.000
172	A	205	GLU	-1	-0.883	-0.924	27.688	0.026	0.026	0.000	0.000	0.000	0.000
173	A	206	GLU	-1	-0.809	-0.900	30.901	-0.027	-0.027	0.000	0.000	0.000	0.000
174	A	207	ALA	0	0.018	0.004	28.129	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	208	MET	0	-0.038	-0.020	30.142	0.000	0.000	0.000	0.000	0.000	0.000
176	A	209	ILE	0	-0.028	-0.007	32.258	0.000	0.000	0.000	0.000	0.000	0.000
177	A	210	ARG	1	0.687	0.796	30.113	0.036	0.036	0.000	0.000	0.000	0.000
178	A	211	LEU	0	-0.070	-0.027	29.506	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	212	GLY	0	-0.020	-0.001	34.175	0.002	0.002	0.000	0.000	0.000	0.000
180	A	213	LEU	0	-0.056	-0.029	32.047	0.004	0.004	0.000	0.000	0.000	0.000
181	A	214	GLU	-1	-0.790	-0.890	35.770	0.019	0.019	0.000	0.000	0.000	0.000
182	A	215	GLN	0	-0.028	-0.009	37.395	0.002	0.002	0.000	0.000	0.000	0.000
183	A	216	PRO	0	0.009	0.008	35.903	0.003	0.003	0.000	0.000	0.000	0.000
184	A	217	TRP	0	-0.012	-0.028	29.174	0.008	0.008	0.000	0.000	0.000	0.000
185	A	218	ARG	1	0.857	0.928	35.057	-0.019	-0.019	0.000	0.000	0.000	0.000
186	A	219	ALA	0	0.071	0.040	37.947	0.003	0.003	0.000	0.000	0.000	0.000
187	A	220	LEU	0	-0.020	-0.009	31.151	0.004	0.004	0.000	0.000	0.000	0.000
188	A	221	THR	0	0.013	0.000	34.601	0.005	0.005	0.000	0.000	0.000	0.000
189	A	222	GLU	-1	-0.950	-0.983	35.593	0.040	0.040	0.000	0.000	0.000	0.000
190	A	223	HIS	0	-0.076	-0.038	36.047	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	224	LEU	0	-0.066	-0.037	31.421	0.006	0.006	0.000	0.000	0.000	0.000
192	A	225	GLY	0	-0.025	-0.006	35.277	0.004	0.004	0.000	0.000	0.000	0.000
193	A	226	GLY	0	-0.032	-0.014	37.324	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	227	ALA	0	-0.026	-0.013	34.000	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	228	TYR	0	-0.005	-0.013	28.829	0.010	0.010	0.000	0.000	0.000	0.000
196	A	229	GLY	0	0.035	0.013	28.231	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	230	PRO	0	0.000	-0.012	25.405	0.006	0.006	0.000	0.000	0.000	0.000
198	A	231	GLU	-1	-0.807	-0.886	26.036	0.128	0.128	0.000	0.000	0.000	0.000
199	A	232	HIS	0	0.014	0.000	27.236	0.015	0.015	0.000	0.000	0.000	0.000
200	A	233	GLU	-1	-0.754	-0.828	23.028	0.115	0.115	0.000	0.000	0.000	0.000
201	A	234	PRO	0	0.009	-0.010	23.802	0.019	0.019	0.000	0.000	0.000	0.000
202	A	235	ALA	0	0.000	0.016	18.923	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	236	ALA	0	-0.008	-0.011	18.299	0.001	0.001	0.000	0.000	0.000	0.000
204	A	237	LEU	0	-0.011	0.019	20.246	0.003	0.003	0.000	0.000	0.000	0.000
205	A	238	ALA	0	-0.013	-0.012	21.094	0.001	0.001	0.000	0.000	0.000	0.000
206	A	239	MET	0	-0.028	0.004	22.896	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	240	ASP	-1	-0.774	-0.866	24.812	0.066	0.066	0.000	0.000	0.000	0.000
208	A	241	LEU	0	-0.022	-0.001	23.583	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	242	VAL	0	0.023	0.005	27.788	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	243	PRO	0	0.016	0.009	31.475	0.001	0.001	0.000	0.000	0.000	0.000
211	A	244	GLY	0	0.015	0.004	34.959	0.003	0.003	0.000	0.000	0.000	0.000
212	A	245	ASP	-1	-0.885	-0.957	36.519	0.019	0.019	0.000	0.000	0.000	0.000
213	A	246	ASP	-1	-0.817	-0.891	34.081	0.034	0.034	0.000	0.000	0.000	0.000
214	A	247	PHE	0	-0.046	-0.012	29.694	0.006	0.006	0.000	0.000	0.000	0.000
215	A	248	ARG	1	0.781	0.846	26.527	-0.072	-0.072	0.000	0.000	0.000	0.000
216	A	249	VAL	0	0.020	0.017	27.139	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	250	GLN	0	-0.006	-0.006	24.867	0.004	0.004	0.000	0.000	0.000	0.000
218	A	251	VAL	0	0.042	0.022	24.974	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	252	TYR	0	-0.042	-0.022	21.211	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	253	LEU	0	-0.021	-0.002	22.971	0.002	0.002	0.000	0.000	0.000	0.000
221	A	254	ALA	0	0.020	0.005	21.153	0.014	0.014	0.000	0.000	0.000	0.000
222	A	255	HIS	0	-0.039	-0.017	23.125	-0.020	-0.020	0.000	0.000	0.000	0.000
223	A	256	SER	0	0.007	-0.004	23.079	0.018	0.018	0.000	0.000	0.000	0.000
224	A	257	GLY	0	-0.013	-0.010	24.549	-0.017	-0.017	0.000	0.000	0.000	0.000
225	A	258	VAL	0	-0.031	-0.006	27.181	-0.014	-0.014	0.000	0.000	0.000	0.000
226	A	259	SER	0	0.050	0.020	28.334	0.010	0.010	0.000	0.000	0.000	0.000
227	A	260	ALA	0	0.016	-0.006	29.900	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	261	GLU	-1	-0.841	-0.902	30.841	0.136	0.136	0.000	0.000	0.000	0.000
229	A	262	ALA	0	0.021	0.016	32.908	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	263	ILE	0	0.020	0.017	27.172	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	264	ASP	-1	-0.796	-0.888	31.179	0.110	0.110	0.000	0.000	0.000	0.000
232	A	265	ALA	0	0.032	0.027	33.744	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	266	LYS	1	0.829	0.911	31.308	-0.118	-0.118	0.000	0.000	0.000	0.000
234	A	267	SER	0	-0.063	-0.050	32.008	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	268	ALA	0	-0.037	-0.022	33.925	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	269	VAL	0	0.002	0.018	35.925	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	270	ALA	0	-0.059	-0.024	34.525	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	271	ALA	0	-0.019	-0.022	36.558	0.000	0.000	0.000	0.000	0.000	0.000
239	A	272	ASP	-1	-0.881	-0.926	36.069	0.083	0.083	0.000	0.000	0.000	0.000
240	A	273	HIS	1	0.856	0.920	33.684	-0.102	-0.102	0.000	0.000	0.000	0.000
241	A	274	VAL	0	0.050	0.042	36.753	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	275	PRO	0	0.043	0.023	37.269	0.007	0.007	0.000	0.000	0.000	0.000
243	A	276	GLY	0	0.025	0.003	36.411	0.000	0.000	0.000	0.000	0.000	0.000
244	A	277	SER	0	-0.032	-0.022	34.051	0.008	0.008	0.000	0.000	0.000	0.000
245	A	278	PHE	0	0.027	-0.001	30.213	0.009	0.009	0.000	0.000	0.000	0.000
246	A	279	ALA	0	0.034	0.018	30.542	0.011	0.011	0.000	0.000	0.000	0.000
247	A	280	ARG	1	0.811	0.917	32.455	-0.106	-0.106	0.000	0.000	0.000	0.000
248	A	281	ALA	0	0.041	0.029	28.585	0.007	0.007	0.000	0.000	0.000	0.000
249	A	282	LEU	0	-0.002	0.002	25.487	0.013	0.013	0.000	0.000	0.000	0.000
250	A	283	ARG	1	0.858	0.910	27.531	-0.129	-0.129	0.000	0.000	0.000	0.000
251	A	284	GLY	0	-0.004	0.006	30.024	0.003	0.003	0.000	0.000	0.000	0.000
252	A	285	ILE	0	-0.019	-0.003	24.179	0.004	0.004	0.000	0.000	0.000	0.000
253	A	286	ASN	0	0.030	0.004	21.288	0.005	0.005	0.000	0.000	0.000	0.000
254	A	287	GLY	0	-0.022	0.006	24.965	0.010	0.010	0.000	0.000	0.000	0.000
255	A	288	ALA	0	-0.015	-0.007	26.653	-0.014	-0.014	0.000	0.000	0.000	0.000
256	A	289	ASP	-1	-0.848	-0.939	25.540	0.210	0.210	0.000	0.000	0.000	0.000
257	A	290	ASP	-1	-0.928	-0.982	25.981	0.232	0.232	0.000	0.000	0.000	0.000
258	A	291	THR	0	0.034	0.028	22.537	0.018	0.018	0.000	0.000	0.000	0.000
259	A	292	PRO	0	0.010	-0.007	19.786	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	293	GLU	-1	-0.817	-0.897	16.667	0.504	0.504	0.000	0.000	0.000	0.000
261	A	294	TRP	0	0.046	0.033	18.298	0.020	0.020	0.000	0.000	0.000	0.000
262	A	295	LYS	1	0.795	0.889	20.816	-0.250	-0.250	0.000	0.000	0.000	0.000
263	A	296	ARG	1	0.825	0.908	12.345	-0.728	-0.728	0.000	0.000	0.000	0.000
264	A	297	LYS	1	0.809	0.909	13.400	-0.623	-0.623	0.000	0.000	0.000	0.000
265	A	298	PRO	0	0.037	0.035	17.262	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	299	PRO	0	-0.006	-0.016	20.316	0.013	0.013	0.000	0.000	0.000	0.000
267	A	300	VAL	0	0.004	0.008	19.802	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	301	THR	0	-0.029	-0.027	23.182	0.000	0.000	0.000	0.000	0.000	0.000
269	A	302	ALA	0	-0.019	0.004	24.005	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	303	PHE	0	0.024	0.007	25.794	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	304	SER	0	-0.071	-0.041	28.433	0.000	0.000	0.000	0.000	0.000	0.000
272	A	305	PHE	0	0.048	0.015	29.486	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	306	GLY	0	0.066	0.021	32.270	0.000	0.000	0.000	0.000	0.000	0.000
274	A	307	PRO	0	0.026	0.018	34.811	0.001	0.001	0.000	0.000	0.000	0.000
275	A	308	GLY	0	0.031	0.019	38.182	0.003	0.003	0.000	0.000	0.000	0.000
276	A	309	ARG	1	0.767	0.884	36.663	-0.036	-0.036	0.000	0.000	0.000	0.000
277	A	310	ALA	0	0.026	0.007	38.770	0.001	0.001	0.000	0.000	0.000	0.000
278	A	311	VAL	0	0.019	0.010	38.638	0.000	0.000	0.000	0.000	0.000	0.000
279	A	312	PRO	0	0.003	0.022	33.255	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	313	GLY	0	-0.025	-0.003	33.640	0.000	0.000	0.000	0.000	0.000	0.000
281	A	314	ALA	0	0.052	0.014	30.468	0.002	0.002	0.000	0.000	0.000	0.000
282	A	315	THR	0	-0.062	-0.019	26.164	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	316	LEU	0	0.035	0.042	25.895	0.006	0.006	0.000	0.000	0.000	0.000
284	A	317	TYR	0	-0.002	-0.028	20.096	-0.013	-0.013	0.000	0.000	0.000	0.000
285	A	318	VAL	0	0.015	0.007	22.437	0.003	0.003	0.000	0.000	0.000	0.000
286	A	319	PRO	0	0.010	0.010	17.568	0.014	0.014	0.000	0.000	0.000	0.000
287	A	320	MET	0	-0.050	0.002	17.270	-0.035	-0.035	0.000	0.000	0.000	0.000
288	A	321	ILE	0	0.036	0.045	11.919	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	322	PRO	0	-0.046	-0.053	13.010	0.032	0.032	0.000	0.000	0.000	0.000
290	A	323	VAL	0	-0.035	-0.024	14.776	-0.028	-0.028	0.000	0.000	0.000	0.000
291	A	324	HIS	0	-0.039	-0.009	17.925	-0.042	-0.042	0.000	0.000	0.000	0.000
292	A	325	GLY	0	0.005	-0.009	17.037	0.047	0.047	0.000	0.000	0.000	0.000
293	A	326	SER	0	0.019	0.016	16.468	0.022	0.022	0.000	0.000	0.000	0.000
294	A	327	ASP	-1	-0.678	-0.797	15.649	0.490	0.490	0.000	0.000	0.000	0.000
295	A	328	ALA	0	0.013	0.011	18.192	-0.035	-0.035	0.000	0.000	0.000	0.000
296	A	329	ALA	0	-0.023	-0.006	20.783	-0.025	-0.025	0.000	0.000	0.000	0.000
297	A	330	ALA	0	0.019	0.004	19.476	-0.020	-0.020	0.000	0.000	0.000	0.000
298	A	331	ARG	1	0.826	0.886	21.513	-0.239	-0.239	0.000	0.000	0.000	0.000
299	A	332	ASP	-1	-0.830	-0.899	23.626	0.205	0.205	0.000	0.000	0.000	0.000
300	A	333	ARG	1	0.818	0.891	24.869	-0.250	-0.250	0.000	0.000	0.000	0.000
301	A	334	VAL	0	0.007	0.007	23.182	-0.017	-0.017	0.000	0.000	0.000	0.000
302	A	335	ALA	0	0.040	0.016	26.379	-0.018	-0.018	0.000	0.000	0.000	0.000
303	A	336	ALA	0	-0.055	-0.026	28.868	-0.016	-0.016	0.000	0.000	0.000	0.000
304	A	337	PHE	0	0.020	0.015	29.192	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	338	LEU	0	0.025	0.007	27.597	-0.012	-0.012	0.000	0.000	0.000	0.000
306	A	339	ARG	1	0.935	0.970	31.550	-0.138	-0.138	0.000	0.000	0.000	0.000
307	A	340	SER	0	-0.084	-0.038	34.174	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	341	GLU	-1	-0.877	-0.909	32.982	0.116	0.116	0.000	0.000	0.000	0.000
309	A	342	GLY	0	-0.026	-0.002	35.779	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	343	MET	0	-0.081	-0.044	31.592	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	344	ASP	-1	-0.817	-0.917	31.609	0.125	0.125	0.000	0.000	0.000	0.000
312	A	345	ALA	0	0.002	-0.001	29.443	0.009	0.009	0.000	0.000	0.000	0.000
313	A	346	VAL	0	-0.018	0.001	28.989	0.009	0.009	0.000	0.000	0.000	0.000
314	A	347	GLY	0	0.060	0.025	29.445	0.003	0.003	0.000	0.000	0.000	0.000
315	A	348	TYR	0	-0.077	-0.062	21.754	0.001	0.001	0.000	0.000	0.000	0.000
316	A	349	GLU	-1	-0.857	-0.920	24.600	0.193	0.193	0.000	0.000	0.000	0.000
317	A	350	ALA	0	0.008	0.007	25.122	0.008	0.008	0.000	0.000	0.000	0.000
318	A	351	VAL	0	-0.029	-0.020	22.186	0.000	0.000	0.000	0.000	0.000	0.000
319	A	352	LEU	0	-0.012	-0.007	19.273	0.013	0.013	0.000	0.000	0.000	0.000
320	A	353	ASP	-1	-0.898	-0.944	20.791	0.218	0.218	0.000	0.000	0.000	0.000
321	A	354	ALA	0	-0.033	0.005	22.703	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	355	ILE	0	-0.041	-0.012	17.869	-0.009	-0.009	0.000	0.000	0.000	0.000
323	A	356	SER	0	-0.014	-0.016	16.938	0.041	0.041	0.000	0.000	0.000	0.000
324	A	357	ASP	-1	-0.786	-0.880	14.565	0.188	0.188	0.000	0.000	0.000	0.000
325	A	358	ARG	1	0.765	0.849	10.503	-0.440	-0.440	0.000	0.000	0.000	0.000
326	A	359	SER	0	-0.037	-0.048	17.297	0.001	0.001	0.000	0.000	0.000	0.000
327	A	360	LEU	0	0.068	0.024	18.358	0.036	0.036	0.000	0.000	0.000	0.000
328	A	361	PRO	0	-0.059	-0.052	18.692	0.032	0.032	0.000	0.000	0.000	0.000
329	A	362	GLU	-1	-0.914	-0.911	16.119	0.330	0.330	0.000	0.000	0.000	0.000
330	A	363	SER	0	-0.018	-0.009	13.969	0.043	0.043	0.000	0.000	0.000	0.000
331	A	364	HIS	0	-0.025	-0.033	11.257	0.008	0.008	0.000	0.000	0.000	0.000
332	A	365	THR	0	0.014	-0.017	11.519	0.099	0.099	0.000	0.000	0.000	0.000
333	A	366	GLN	0	-0.018	-0.010	12.977	-0.009	-0.009	0.000	0.000	0.000	0.000
334	A	367	ASN	0	0.047	0.022	13.270	0.059	0.059	0.000	0.000	0.000	0.000
335	A	368	PHE	0	-0.020	-0.031	14.418	-0.020	-0.020	0.000	0.000	0.000	0.000
336	A	369	ILE	0	0.029	0.032	18.201	-0.009	-0.009	0.000	0.000	0.000	0.000
337	A	370	SER	0	-0.002	-0.003	21.667	0.003	0.003	0.000	0.000	0.000	0.000
338	A	371	TYR	0	-0.094	-0.093	24.272	-0.007	-0.007	0.000	0.000	0.000	0.000
339	A	372	ARG	1	0.769	0.858	28.057	-0.102	-0.102	0.000	0.000	0.000	0.000
340	A	373	GLY	0	0.067	0.053	31.552	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	374	GLY	0	0.016	-0.016	34.821	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	375	ASP	-1	-0.892	-0.939	38.139	0.072	0.072	0.000	0.000	0.000	0.000
343	A	376	SER	0	-0.089	-0.047	37.017	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	377	PRO	0	-0.022	0.012	34.288	0.003	0.003	0.000	0.000	0.000	0.000
345	A	378	ARG	1	0.892	0.924	29.793	-0.095	-0.095	0.000	0.000	0.000	0.000
346	A	379	PHE	0	0.074	0.038	24.468	0.004	0.004	0.000	0.000	0.000	0.000
347	A	380	SER	0	-0.085	-0.040	23.165	-0.016	-0.016	0.000	0.000	0.000	0.000
348	A	381	VAL	0	0.069	0.051	19.326	0.011	0.011	0.000	0.000	0.000	0.000
349	A	382	TYR	0	-0.051	-0.016	16.632	-0.046	-0.046	0.000	0.000	0.000	0.000
350	A	383	LEU	0	0.034	0.018	14.984	0.040	0.040	0.000	0.000	0.000	0.000
351	A	384	ALA	0	0.052	0.030	9.592	-0.037	-0.037	0.000	0.000	0.000	0.000
352	A	385	PRO	0	-0.050	-0.029	9.568	-0.097	-0.097	0.000	0.000	0.000	0.000
353	A	386	GLY	0	0.015	0.017	9.957	-0.116	-0.116	0.000	0.000	0.000	0.000
354	A	387	VAL	0	-0.037	-0.015	7.890	-0.127	-0.127	0.000	0.000	0.000	0.000
355	A	388	TYR	0	-0.046	-0.041	3.081	-1.621	-0.135	0.192	-0.356	-1.322	-0.001

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