FMO DATABASE

FMODB ID: 85QGY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5606692.26951
FMO2-HF: Nuclear repulsion	5471343.503407
FMO2-HF: Total energy	-135348.766103
FMO2-MP2: Total energy	-135742.942349

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.
-12.957	-6.201	10.421	-4.544	-12.632	-0.023

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 : -0.013 / q_NPA : -0.005

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	0.017	0.018	3.801	-1.162	0.934	-0.027	-0.984	-1.084	0.002
4	A	37	ASP	-1	-0.889	-0.919	6.035	0.520	0.520	0.000	0.000	0.000	0.000
5	A	38	SER	0	0.043	0.018	8.634	0.102	0.102	0.000	0.000	0.000	0.000
6	A	39	ASP	-1	-0.845	-0.910	11.460	0.124	0.124	0.000	0.000	0.000	0.000
7	A	40	ARG	1	0.784	0.883	14.465	-0.020	-0.020	0.000	0.000	0.000	0.000
8	A	41	TYR	0	-0.038	-0.045	12.569	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	42	ARG	1	0.943	0.965	13.717	0.167	0.167	0.000	0.000	0.000	0.000
10	A	43	PRO	0	0.007	-0.001	11.410	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	44	THR	0	-0.036	-0.037	12.452	-0.101	-0.101	0.000	0.000	0.000	0.000
12	A	45	ASP	-1	-0.823	-0.889	14.268	-0.246	-0.246	0.000	0.000	0.000	0.000
13	A	46	THR	0	-0.002	-0.025	13.567	-0.086	-0.086	0.000	0.000	0.000	0.000
14	A	47	TYR	0	0.013	-0.016	6.471	0.049	0.049	0.000	0.000	0.000	0.000
15	A	48	ALA	0	0.019	0.013	12.853	0.098	0.098	0.000	0.000	0.000	0.000
16	A	49	GLU	-1	-0.845	-0.905	16.325	-0.238	-0.238	0.000	0.000	0.000	0.000
17	A	50	VAL	0	-0.007	0.001	12.142	0.051	0.051	0.000	0.000	0.000	0.000
18	A	51	ALA	0	-0.012	-0.004	15.095	0.066	0.066	0.000	0.000	0.000	0.000
19	A	52	CYS	0	-0.026	-0.015	16.344	0.038	0.038	0.000	0.000	0.000	0.000
20	A	53	ASP	-1	-0.759	-0.813	17.772	0.005	0.005	0.000	0.000	0.000	0.000
21	A	54	LYS	1	0.830	0.910	13.762	-0.167	-0.167	0.000	0.000	0.000	0.000
22	A	55	VAL	0	0.008	0.006	18.320	0.021	0.021	0.000	0.000	0.000	0.000
23	A	56	CYS	0	-0.071	-0.041	20.891	0.003	0.003	0.000	0.000	0.000	0.000
24	A	57	ARG	1	0.855	0.928	17.195	-0.074	-0.074	0.000	0.000	0.000	0.000
25	A	58	ALA	0	-0.034	-0.009	21.029	0.013	0.013	0.000	0.000	0.000	0.000
26	A	59	TYR	0	-0.005	-0.027	22.924	0.006	0.006	0.000	0.000	0.000	0.000
27	A	60	GLU	-1	-0.920	-0.965	24.960	0.023	0.023	0.000	0.000	0.000	0.000
28	A	61	GLY	0	0.013	0.012	25.566	0.002	0.002	0.000	0.000	0.000	0.000
29	A	62	LEU	0	-0.121	-0.058	26.658	0.005	0.005	0.000	0.000	0.000	0.000
30	A	63	GLY	0	-0.036	-0.006	29.021	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	64	ALA	0	-0.062	-0.041	29.643	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	65	ASP	-1	-0.926	-0.961	31.570	0.013	0.013	0.000	0.000	0.000	0.000
33	A	66	GLY	0	-0.030	-0.018	33.391	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	67	GLY	0	-0.029	-0.015	31.155	0.003	0.003	0.000	0.000	0.000	0.000
35	A	68	ASP	-1	-0.910	-0.955	28.633	-0.062	-0.062	0.000	0.000	0.000	0.000
36	A	69	ARG	1	0.932	0.934	21.721	0.064	0.064	0.000	0.000	0.000	0.000
37	A	70	GLU	-1	-0.895	-0.945	25.943	-0.141	-0.141	0.000	0.000	0.000	0.000
38	A	71	SER	0	-0.020	-0.019	26.786	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	72	LEU	0	0.003	0.017	23.028	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	73	LEU	0	0.058	0.021	20.399	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	74	ALA	0	-0.009	0.002	22.150	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	75	PHE	0	-0.018	-0.012	22.939	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	76	LEU	0	0.017	0.004	18.851	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	77	ARG	1	0.841	0.898	18.832	0.239	0.239	0.000	0.000	0.000	0.000
45	A	78	ASP	-1	-0.830	-0.890	19.703	-0.203	-0.203	0.000	0.000	0.000	0.000
46	A	79	LEU	0	-0.032	-0.010	19.187	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	80	THR	0	-0.050	-0.052	14.893	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	81	ASP	-1	-0.929	-0.928	15.895	-0.398	-0.398	0.000	0.000	0.000	0.000
49	A	82	PRO	0	-0.027	-0.025	16.107	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	83	TRP	0	0.011	-0.034	11.514	-0.061	-0.061	0.000	0.000	0.000	0.000
51	A	84	GLY	0	0.049	0.025	12.870	-0.076	-0.076	0.000	0.000	0.000	0.000
52	A	85	GLU	-1	-0.807	-0.881	14.957	-0.322	-0.322	0.000	0.000	0.000	0.000
53	A	86	LEU	0	-0.061	-0.020	10.579	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	87	PRO	0	0.001	0.006	11.263	0.080	0.080	0.000	0.000	0.000	0.000
55	A	88	VAL	0	0.052	0.022	8.596	-0.250	-0.250	0.000	0.000	0.000	0.000
56	A	89	GLY	0	-0.008	-0.006	7.836	-0.177	-0.177	0.000	0.000	0.000	0.000
57	A	90	THR	0	-0.112	-0.044	7.263	-0.075	-0.075	0.000	0.000	0.000	0.000
58	A	91	PRO	0	-0.034	-0.009	2.565	-1.172	-0.058	1.714	-0.792	-2.035	-0.002
59	A	92	PRO	0	0.001	0.012	2.205	-0.793	0.012	1.055	-0.367	-1.493	-0.002
60	A	93	GLU	-1	-0.983	-0.997	2.580	-7.049	-6.325	2.059	-1.259	-1.524	-0.016
61	A	94	ASP	-1	-0.945	-0.958	4.185	-2.200	-1.904	0.003	-0.066	-0.233	0.000
62	A	95	ALA	0	-0.007	-0.011	2.219	-1.288	-1.423	4.011	-1.360	-2.516	0.004
63	A	96	CYS	0	-0.077	-0.015	3.018	1.194	-0.095	0.124	1.486	-0.322	-0.001
64	A	97	TRP	0	-0.023	-0.009	6.054	0.667	0.667	0.000	0.000	0.000	0.000
65	A	98	VAL	0	-0.049	-0.019	9.142	0.107	0.107	0.000	0.000	0.000	0.000
66	A	99	SER	0	-0.037	-0.028	7.838	-0.122	-0.122	0.000	0.000	0.000	0.000
67	A	100	ILE	0	-0.016	-0.012	7.469	0.349	0.349	0.000	0.000	0.000	0.000
68	A	101	ASP	-1	-0.770	-0.874	5.640	1.498	1.498	0.000	0.000	0.000	0.000
69	A	102	GLY	0	0.012	-0.002	3.199	0.937	2.292	0.931	-0.895	-1.390	-0.005
70	A	103	MET	0	-0.026	0.000	4.116	-2.297	-2.259	0.002	0.188	-0.229	-0.001
71	A	104	PRO	0	0.020	0.008	6.529	0.018	0.018	0.000	0.000	0.000	0.000
72	A	105	LEU	0	-0.032	-0.032	8.523	-0.032	-0.032	0.000	0.000	0.000	0.000
73	A	106	GLU	-1	-0.806	-0.898	10.907	0.525	0.525	0.000	0.000	0.000	0.000
74	A	107	THR	0	-0.013	0.006	13.345	-0.094	-0.094	0.000	0.000	0.000	0.000
75	A	108	SER	0	-0.018	-0.001	16.718	0.033	0.033	0.000	0.000	0.000	0.000
76	A	109	VAL	0	0.045	0.036	19.524	-0.029	-0.029	0.000	0.000	0.000	0.000
77	A	110	ALA	0	-0.047	-0.026	23.064	0.016	0.016	0.000	0.000	0.000	0.000
78	A	111	TRP	0	0.057	0.022	24.423	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	112	ALA	0	0.010	-0.022	29.184	0.004	0.004	0.000	0.000	0.000	0.000
80	A	113	GLY	0	-0.002	0.006	32.001	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	114	ARG	1	0.925	0.953	35.312	-0.046	-0.046	0.000	0.000	0.000	0.000
82	A	115	LYS	1	0.942	0.989	32.331	-0.044	-0.044	0.000	0.000	0.000	0.000
83	A	116	ALA	0	0.055	0.022	28.536	0.007	0.007	0.000	0.000	0.000	0.000
84	A	117	GLY	0	0.005	0.013	27.632	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	118	VAL	0	0.034	0.025	22.124	0.017	0.017	0.000	0.000	0.000	0.000
86	A	119	ARG	1	0.812	0.881	21.167	-0.122	-0.122	0.000	0.000	0.000	0.000
87	A	120	LEU	0	0.009	0.018	15.393	0.023	0.023	0.000	0.000	0.000	0.000
88	A	121	SER	0	-0.001	-0.009	14.753	-0.046	-0.046	0.000	0.000	0.000	0.000
89	A	122	LEU	0	-0.013	-0.012	12.815	0.013	0.013	0.000	0.000	0.000	0.000
90	A	123	GLU	-1	-0.775	-0.906	8.855	-0.207	-0.207	0.000	0.000	0.000	0.000
91	A	124	SER	0	-0.044	-0.043	9.947	-0.121	-0.121	0.000	0.000	0.000	0.000
92	A	125	PRO	0	0.070	0.020	6.536	0.021	0.021	0.000	0.000	0.000	0.000
93	A	126	ARG	1	0.782	0.863	6.809	0.220	0.220	0.000	0.000	0.000	0.000
94	A	127	GLY	0	0.109	0.079	9.115	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	128	PRO	0	-0.003	-0.012	10.217	0.103	0.103	0.000	0.000	0.000	0.000
96	A	129	ALA	0	0.106	0.035	11.647	0.018	0.018	0.000	0.000	0.000	0.000
97	A	130	LYS	1	0.815	0.918	12.487	0.343	0.343	0.000	0.000	0.000	0.000
98	A	131	ARG	1	0.931	0.962	13.399	0.761	0.761	0.000	0.000	0.000	0.000
99	A	132	ARG	1	0.788	0.897	5.361	1.575	1.575	0.000	0.000	0.000	0.000
100	A	133	MET	0	-0.017	0.011	12.538	0.084	0.084	0.000	0.000	0.000	0.000
101	A	134	GLU	-1	-0.876	-0.944	15.657	-0.318	-0.318	0.000	0.000	0.000	0.000
102	A	135	ASP	-1	-0.737	-0.808	13.659	-0.603	-0.603	0.000	0.000	0.000	0.000
103	A	136	GLY	0	0.015	0.014	15.897	0.040	0.040	0.000	0.000	0.000	0.000
104	A	137	MET	0	-0.006	-0.004	17.080	0.033	0.033	0.000	0.000	0.000	0.000
105	A	138	ALA	0	-0.004	-0.002	19.674	0.032	0.032	0.000	0.000	0.000	0.000
106	A	139	LEU	0	0.003	0.007	17.631	0.026	0.026	0.000	0.000	0.000	0.000
107	A	140	THR	0	0.057	0.012	20.582	0.025	0.025	0.000	0.000	0.000	0.000
108	A	141	ARG	1	0.747	0.828	22.816	0.178	0.178	0.000	0.000	0.000	0.000
109	A	142	ARG	1	0.842	0.930	20.532	0.250	0.250	0.000	0.000	0.000	0.000
110	A	143	LEU	0	-0.014	-0.005	21.784	0.011	0.011	0.000	0.000	0.000	0.000
111	A	144	ALA	0	-0.015	0.000	25.716	0.013	0.013	0.000	0.000	0.000	0.000
112	A	145	GLY	0	-0.001	0.003	28.802	0.008	0.008	0.000	0.000	0.000	0.000
113	A	146	ARG	1	0.766	0.885	24.553	0.145	0.145	0.000	0.000	0.000	0.000
114	A	147	PRO	0	0.035	0.000	30.376	0.005	0.005	0.000	0.000	0.000	0.000
115	A	148	GLY	0	-0.015	-0.007	31.652	0.003	0.003	0.000	0.000	0.000	0.000
116	A	149	VAL	0	-0.046	-0.014	27.503	0.006	0.006	0.000	0.000	0.000	0.000
117	A	150	SER	0	-0.045	-0.022	30.156	0.000	0.000	0.000	0.000	0.000	0.000
118	A	151	VAL	0	0.042	0.009	26.492	0.004	0.004	0.000	0.000	0.000	0.000
119	A	152	ASP	-1	-0.879	-0.934	28.797	-0.062	-0.062	0.000	0.000	0.000	0.000
120	A	153	PRO	0	-0.013	-0.007	29.761	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	154	CYS	0	0.066	0.013	24.545	0.000	0.000	0.000	0.000	0.000	0.000
122	A	155	LEU	0	-0.036	-0.021	26.456	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	156	ARG	1	0.903	0.967	28.402	0.045	0.045	0.000	0.000	0.000	0.000
124	A	157	VAL	0	0.022	0.018	26.279	0.004	0.004	0.000	0.000	0.000	0.000
125	A	158	GLU	-1	-0.768	-0.836	23.232	-0.148	-0.148	0.000	0.000	0.000	0.000
126	A	159	ASP	-1	-0.820	-0.868	24.079	-0.083	-0.083	0.000	0.000	0.000	0.000
127	A	160	LEU	0	-0.012	0.007	25.677	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	161	PHE	0	-0.066	-0.041	20.973	0.012	0.012	0.000	0.000	0.000	0.000
129	A	162	THR	0	-0.036	-0.036	19.955	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	163	ASP	-1	-0.816	-0.930	20.538	-0.131	-0.131	0.000	0.000	0.000	0.000
131	A	164	ASP	-1	-0.864	-0.936	20.229	-0.263	-0.263	0.000	0.000	0.000	0.000
132	A	165	ASP	-1	-0.929	-0.966	19.297	-0.244	-0.244	0.000	0.000	0.000	0.000
133	A	166	PRO	0	-0.033	-0.002	15.603	0.027	0.027	0.000	0.000	0.000	0.000
134	A	167	GLN	0	0.025	0.011	16.081	-0.032	-0.032	0.000	0.000	0.000	0.000
135	A	168	GLY	0	-0.019	-0.012	15.078	0.008	0.008	0.000	0.000	0.000	0.000
136	A	169	TYR	0	-0.016	-0.022	10.197	-0.040	-0.040	0.000	0.000	0.000	0.000
137	A	170	PHE	0	0.043	0.020	10.294	-0.047	-0.047	0.000	0.000	0.000	0.000
138	A	171	THR	0	0.004	0.010	12.583	0.010	0.010	0.000	0.000	0.000	0.000
139	A	172	ILE	0	0.012	-0.006	14.694	0.046	0.046	0.000	0.000	0.000	0.000
140	A	173	ALA	0	-0.002	0.021	13.437	-0.043	-0.043	0.000	0.000	0.000	0.000
141	A	174	HIS	0	0.007	-0.002	15.241	0.011	0.011	0.000	0.000	0.000	0.000
142	A	175	ALA	0	-0.009	0.002	16.754	0.020	0.020	0.000	0.000	0.000	0.000
143	A	176	VAL	0	-0.024	0.004	19.231	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	177	ALA	0	0.002	-0.007	21.881	0.019	0.019	0.000	0.000	0.000	0.000
145	A	178	TRP	0	0.035	0.022	20.925	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	179	THR	0	-0.025	-0.011	27.389	0.011	0.011	0.000	0.000	0.000	0.000
147	A	180	PRO	0	0.040	0.007	30.947	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	181	GLY	0	0.016	0.020	33.843	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	182	GLY	0	0.005	0.013	32.275	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	183	HIS	0	-0.032	-0.024	30.853	0.000	0.000	0.000	0.000	0.000	0.000
151	A	184	PRO	0	-0.009	0.001	26.535	0.007	0.007	0.000	0.000	0.000	0.000
152	A	185	ARG	1	0.807	0.898	26.995	0.004	0.004	0.000	0.000	0.000	0.000
153	A	186	TYR	0	0.077	0.021	22.580	0.001	0.001	0.000	0.000	0.000	0.000
154	A	187	LYS	1	0.824	0.931	21.514	-0.049	-0.049	0.000	0.000	0.000	0.000
155	A	188	ILE	0	0.033	0.014	19.698	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	189	PHE	0	-0.027	-0.030	16.870	0.031	0.031	0.000	0.000	0.000	0.000
157	A	190	LEU	0	0.012	-0.002	17.986	-0.031	-0.031	0.000	0.000	0.000	0.000
158	A	191	ASN	0	0.060	0.024	16.033	0.064	0.064	0.000	0.000	0.000	0.000
159	A	192	PRO	0	0.000	0.002	18.647	-0.023	-0.023	0.000	0.000	0.000	0.000
160	A	193	ALA	0	-0.019	-0.010	18.849	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	194	VAL	0	0.000	0.019	18.167	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	195	ARG	1	0.748	0.864	19.252	0.114	0.114	0.000	0.000	0.000	0.000
163	A	196	GLY	0	0.030	0.024	20.525	0.007	0.007	0.000	0.000	0.000	0.000
164	A	197	ARG	1	0.807	0.842	19.760	-0.148	-0.148	0.000	0.000	0.000	0.000
165	A	198	GLU	-1	-0.899	-0.951	22.782	0.015	0.015	0.000	0.000	0.000	0.000
166	A	199	GLN	0	0.043	0.027	25.165	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	200	ALA	0	0.019	0.026	23.255	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	201	ALA	0	0.018	0.008	24.975	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	202	ALA	0	0.029	0.022	28.294	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	203	ARG	1	0.890	0.934	24.507	0.057	0.057	0.000	0.000	0.000	0.000
171	A	204	THR	0	-0.027	-0.032	25.996	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	205	GLU	-1	-0.889	-0.927	27.698	0.016	0.016	0.000	0.000	0.000	0.000
173	A	206	GLU	-1	-0.826	-0.911	30.702	-0.039	-0.039	0.000	0.000	0.000	0.000
174	A	207	ALA	0	0.013	-0.005	28.007	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	208	MET	0	-0.023	-0.013	30.055	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	209	ILE	0	-0.015	-0.003	32.054	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	210	ARG	1	0.706	0.819	30.256	0.051	0.051	0.000	0.000	0.000	0.000
178	A	211	LEU	0	-0.091	-0.039	29.172	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	212	GLY	0	-0.012	0.004	33.865	0.002	0.002	0.000	0.000	0.000	0.000
180	A	213	LEU	0	-0.066	-0.043	32.254	0.004	0.004	0.000	0.000	0.000	0.000
181	A	214	GLU	-1	-0.779	-0.889	35.698	0.008	0.008	0.000	0.000	0.000	0.000
182	A	215	GLN	0	-0.036	-0.010	37.385	0.002	0.002	0.000	0.000	0.000	0.000
183	A	216	PRO	0	0.024	0.012	35.784	0.003	0.003	0.000	0.000	0.000	0.000
184	A	217	TRP	0	-0.025	-0.033	29.246	0.007	0.007	0.000	0.000	0.000	0.000
185	A	218	ARG	1	0.875	0.930	35.030	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	219	ALA	0	0.043	0.036	38.014	0.003	0.003	0.000	0.000	0.000	0.000
187	A	220	LEU	0	-0.028	-0.013	31.004	0.004	0.004	0.000	0.000	0.000	0.000
188	A	221	THR	0	0.024	0.006	34.547	0.006	0.006	0.000	0.000	0.000	0.000
189	A	222	GLU	-1	-0.947	-0.980	35.553	0.033	0.033	0.000	0.000	0.000	0.000
190	A	223	HIS	0	-0.081	-0.036	35.825	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	224	LEU	0	-0.071	-0.036	31.445	0.006	0.006	0.000	0.000	0.000	0.000
192	A	225	GLY	0	-0.024	-0.006	35.383	0.004	0.004	0.000	0.000	0.000	0.000
193	A	226	GLY	0	-0.034	-0.015	37.044	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	227	ALA	0	-0.024	-0.011	34.056	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	228	TYR	0	-0.016	-0.033	28.833	0.008	0.008	0.000	0.000	0.000	0.000
196	A	229	GLY	0	0.032	0.027	28.703	0.000	0.000	0.000	0.000	0.000	0.000
197	A	230	PRO	0	0.033	-0.009	25.301	0.003	0.003	0.000	0.000	0.000	0.000
198	A	231	GLU	-1	-0.820	-0.897	25.748	0.124	0.124	0.000	0.000	0.000	0.000
199	A	232	HIS	0	0.002	0.003	26.949	0.014	0.014	0.000	0.000	0.000	0.000
200	A	233	GLU	-1	-0.758	-0.821	22.813	0.120	0.120	0.000	0.000	0.000	0.000
201	A	234	PRO	0	0.021	-0.003	23.694	0.015	0.015	0.000	0.000	0.000	0.000
202	A	235	ALA	0	-0.009	0.006	18.911	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	236	ALA	0	0.002	-0.008	18.224	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	237	LEU	0	-0.012	0.017	20.108	0.006	0.006	0.000	0.000	0.000	0.000
205	A	238	ALA	0	-0.014	-0.013	21.214	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	239	MET	0	-0.013	0.011	22.856	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	240	ASP	-1	-0.774	-0.861	24.736	0.017	0.017	0.000	0.000	0.000	0.000
208	A	241	LEU	0	-0.021	-0.003	23.505	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	242	VAL	0	0.016	0.008	27.690	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	243	PRO	0	0.020	0.013	31.272	0.002	0.002	0.000	0.000	0.000	0.000
211	A	244	GLY	0	0.006	-0.004	34.696	0.003	0.003	0.000	0.000	0.000	0.000
212	A	245	ASP	-1	-0.858	-0.946	36.401	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	246	ASP	-1	-0.857	-0.925	33.795	0.007	0.007	0.000	0.000	0.000	0.000
214	A	247	PHE	0	-0.037	-0.004	29.512	0.003	0.003	0.000	0.000	0.000	0.000
215	A	248	ARG	1	0.771	0.833	25.984	-0.033	-0.033	0.000	0.000	0.000	0.000
216	A	249	VAL	0	0.030	0.022	27.076	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	250	GLN	0	-0.014	0.001	24.569	0.001	0.001	0.000	0.000	0.000	0.000
218	A	251	VAL	0	0.062	0.033	24.965	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	252	TYR	0	-0.041	-0.023	21.447	0.000	0.000	0.000	0.000	0.000	0.000
220	A	253	LEU	0	-0.015	-0.004	23.312	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	254	ALA	0	0.022	0.007	20.897	0.013	0.013	0.000	0.000	0.000	0.000
222	A	255	HIS	0	-0.031	-0.014	22.890	-0.020	-0.020	0.000	0.000	0.000	0.000
223	A	256	SER	0	-0.011	-0.011	23.170	0.019	0.019	0.000	0.000	0.000	0.000
224	A	257	GLY	0	-0.018	-0.009	24.718	-0.016	-0.016	0.000	0.000	0.000	0.000
225	A	258	VAL	0	-0.006	-0.004	27.238	-0.014	-0.014	0.000	0.000	0.000	0.000
226	A	259	SER	0	0.038	0.013	28.538	0.008	0.008	0.000	0.000	0.000	0.000
227	A	260	ALA	0	0.048	0.012	30.024	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	261	GLU	-1	-0.843	-0.902	30.893	0.126	0.126	0.000	0.000	0.000	0.000
229	A	262	ALA	0	0.005	0.005	32.963	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	263	ILE	0	0.020	0.011	27.081	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	264	ASP	-1	-0.789	-0.891	31.138	0.096	0.096	0.000	0.000	0.000	0.000
232	A	265	ALA	0	0.031	0.017	33.506	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	266	LYS	1	0.831	0.920	30.863	-0.114	-0.114	0.000	0.000	0.000	0.000
234	A	267	SER	0	-0.041	-0.029	32.075	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	268	ALA	0	-0.044	-0.027	34.133	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	269	VAL	0	0.002	0.019	35.835	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	270	ALA	0	-0.056	-0.033	34.510	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	271	ALA	0	-0.037	-0.021	36.488	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	272	ASP	-1	-0.885	-0.943	36.201	0.063	0.063	0.000	0.000	0.000	0.000
240	A	273	HIS	1	0.853	0.935	33.622	-0.088	-0.088	0.000	0.000	0.000	0.000
241	A	274	VAL	0	0.037	0.026	36.676	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	275	PRO	0	0.074	0.043	37.076	0.007	0.007	0.000	0.000	0.000	0.000
243	A	276	GLY	0	-0.001	0.000	36.866	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	277	SER	0	-0.060	-0.043	34.383	0.008	0.008	0.000	0.000	0.000	0.000
245	A	278	PHE	0	0.030	-0.001	30.416	0.007	0.007	0.000	0.000	0.000	0.000
246	A	279	ALA	0	0.019	0.009	30.668	0.011	0.011	0.000	0.000	0.000	0.000
247	A	280	ARG	1	0.868	0.929	32.017	-0.090	-0.090	0.000	0.000	0.000	0.000
248	A	281	ALA	0	0.033	0.037	28.779	0.006	0.006	0.000	0.000	0.000	0.000
249	A	282	LEU	0	0.009	0.008	25.647	0.012	0.012	0.000	0.000	0.000	0.000
250	A	283	ARG	1	0.878	0.919	27.719	-0.117	-0.117	0.000	0.000	0.000	0.000
251	A	284	GLY	0	-0.018	-0.005	29.896	0.005	0.005	0.000	0.000	0.000	0.000
252	A	285	ILE	0	-0.014	-0.003	24.483	0.004	0.004	0.000	0.000	0.000	0.000
253	A	286	ASN	0	0.002	-0.010	21.503	0.006	0.006	0.000	0.000	0.000	0.000
254	A	287	GLY	0	-0.038	0.005	25.186	0.012	0.012	0.000	0.000	0.000	0.000
255	A	288	ALA	0	-0.017	-0.012	27.119	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	289	ASP	-1	-0.851	-0.936	25.748	0.200	0.200	0.000	0.000	0.000	0.000
257	A	290	ASP	-1	-0.950	-0.992	25.895	0.226	0.226	0.000	0.000	0.000	0.000
258	A	291	THR	0	0.068	0.046	22.215	0.011	0.011	0.000	0.000	0.000	0.000
259	A	292	PRO	0	0.007	-0.011	19.398	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	293	GLU	-1	-0.836	-0.921	16.598	0.487	0.487	0.000	0.000	0.000	0.000
261	A	294	TRP	0	0.042	0.029	18.140	0.018	0.018	0.000	0.000	0.000	0.000
262	A	295	LYS	1	0.796	0.901	20.511	-0.252	-0.252	0.000	0.000	0.000	0.000
263	A	296	ARG	1	0.835	0.922	12.440	-0.693	-0.693	0.000	0.000	0.000	0.000
264	A	297	LYS	1	0.818	0.923	13.395	-0.583	-0.583	0.000	0.000	0.000	0.000
265	A	298	PRO	0	0.033	0.031	17.453	-0.015	-0.015	0.000	0.000	0.000	0.000
266	A	299	PRO	0	0.023	-0.001	20.389	0.012	0.012	0.000	0.000	0.000	0.000
267	A	300	VAL	0	-0.009	0.002	19.705	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	301	THR	0	-0.022	-0.018	23.060	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	302	ALA	0	-0.032	-0.007	24.200	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	303	PHE	0	0.025	0.005	25.990	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	304	SER	0	-0.062	-0.030	28.600	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	305	PHE	0	0.037	0.011	29.642	0.000	0.000	0.000	0.000	0.000	0.000
273	A	306	GLY	0	0.073	0.026	32.114	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	307	PRO	0	0.015	0.014	34.775	0.002	0.002	0.000	0.000	0.000	0.000
275	A	308	GLY	0	0.032	0.023	37.855	0.002	0.002	0.000	0.000	0.000	0.000
276	A	309	ARG	1	0.783	0.892	36.707	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	310	ALA	0	0.020	0.008	38.641	0.001	0.001	0.000	0.000	0.000	0.000
278	A	311	VAL	0	0.028	0.013	38.132	0.000	0.000	0.000	0.000	0.000	0.000
279	A	312	PRO	0	0.003	0.024	32.834	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	313	GLY	0	-0.041	-0.011	33.377	0.002	0.002	0.000	0.000	0.000	0.000
281	A	314	ALA	0	0.052	0.007	30.445	0.002	0.002	0.000	0.000	0.000	0.000
282	A	315	THR	0	-0.074	-0.031	26.166	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	316	LEU	0	0.041	0.039	26.064	0.004	0.004	0.000	0.000	0.000	0.000
284	A	317	TYR	0	-0.016	-0.028	20.090	-0.012	-0.012	0.000	0.000	0.000	0.000
285	A	318	VAL	0	0.014	-0.001	22.683	0.006	0.006	0.000	0.000	0.000	0.000
286	A	319	PRO	0	0.003	0.007	17.946	0.010	0.010	0.000	0.000	0.000	0.000
287	A	320	MET	0	-0.022	0.008	17.222	-0.031	-0.031	0.000	0.000	0.000	0.000
288	A	321	ILE	0	0.026	0.054	11.911	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	322	PRO	0	-0.055	-0.053	12.877	0.030	0.030	0.000	0.000	0.000	0.000
290	A	323	VAL	0	-0.018	-0.018	14.813	-0.023	-0.023	0.000	0.000	0.000	0.000
291	A	324	HIS	0	-0.043	-0.019	18.083	-0.037	-0.037	0.000	0.000	0.000	0.000
292	A	325	GLY	0	-0.005	-0.013	17.024	0.046	0.046	0.000	0.000	0.000	0.000
293	A	326	SER	0	0.027	0.012	16.372	0.027	0.027	0.000	0.000	0.000	0.000
294	A	327	ASP	-1	-0.673	-0.804	15.751	0.434	0.434	0.000	0.000	0.000	0.000
295	A	328	ALA	0	0.020	0.021	18.348	-0.034	-0.034	0.000	0.000	0.000	0.000
296	A	329	ALA	0	-0.013	-0.003	20.993	-0.023	-0.023	0.000	0.000	0.000	0.000
297	A	330	ALA	0	0.004	-0.004	19.639	-0.020	-0.020	0.000	0.000	0.000	0.000
298	A	331	ARG	1	0.832	0.895	21.681	-0.209	-0.209	0.000	0.000	0.000	0.000
299	A	332	ASP	-1	-0.836	-0.900	23.663	0.179	0.179	0.000	0.000	0.000	0.000
300	A	333	ARG	1	0.811	0.890	24.858	-0.228	-0.228	0.000	0.000	0.000	0.000
301	A	334	VAL	0	0.008	0.003	23.181	-0.015	-0.015	0.000	0.000	0.000	0.000
302	A	335	ALA	0	0.029	0.015	26.388	-0.017	-0.017	0.000	0.000	0.000	0.000
303	A	336	ALA	0	-0.052	-0.027	28.864	-0.015	-0.015	0.000	0.000	0.000	0.000
304	A	337	PHE	0	0.026	0.015	29.193	-0.010	-0.010	0.000	0.000	0.000	0.000
305	A	338	LEU	0	0.025	0.001	27.630	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	339	ARG	1	0.954	0.978	31.586	-0.116	-0.116	0.000	0.000	0.000	0.000
307	A	340	SER	0	-0.080	-0.025	34.390	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	341	GLU	-1	-0.892	-0.919	33.063	0.099	0.099	0.000	0.000	0.000	0.000
309	A	342	GLY	0	-0.045	-0.013	35.921	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	343	MET	0	-0.084	-0.040	31.124	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	344	ASP	-1	-0.856	-0.938	32.211	0.090	0.090	0.000	0.000	0.000	0.000
312	A	345	ALA	0	-0.003	-0.007	29.879	0.006	0.006	0.000	0.000	0.000	0.000
313	A	346	VAL	0	-0.007	0.000	29.436	0.008	0.008	0.000	0.000	0.000	0.000
314	A	347	GLY	0	0.053	0.029	29.828	0.002	0.002	0.000	0.000	0.000	0.000
315	A	348	TYR	0	-0.081	-0.070	21.844	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	349	GLU	-1	-0.864	-0.931	25.027	0.161	0.161	0.000	0.000	0.000	0.000
317	A	350	ALA	0	0.014	0.020	25.496	0.005	0.005	0.000	0.000	0.000	0.000
318	A	351	VAL	0	-0.018	-0.017	22.064	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	352	LEU	0	-0.015	-0.013	19.311	0.008	0.008	0.000	0.000	0.000	0.000
320	A	353	ASP	-1	-0.900	-0.937	20.799	0.170	0.170	0.000	0.000	0.000	0.000
321	A	354	ALA	0	-0.043	-0.003	22.349	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	355	ILE	0	-0.039	-0.020	17.605	-0.012	-0.012	0.000	0.000	0.000	0.000
323	A	356	SER	0	-0.013	-0.020	16.723	0.025	0.025	0.000	0.000	0.000	0.000
324	A	357	ASP	-1	-0.783	-0.877	14.229	0.099	0.099	0.000	0.000	0.000	0.000
325	A	358	ARG	1	0.784	0.864	10.640	-0.371	-0.371	0.000	0.000	0.000	0.000
326	A	359	SER	0	-0.040	-0.037	16.759	0.000	0.000	0.000	0.000	0.000	0.000
327	A	360	LEU	0	0.106	0.029	18.413	0.035	0.035	0.000	0.000	0.000	0.000
328	A	361	PRO	0	-0.080	-0.053	18.595	0.033	0.033	0.000	0.000	0.000	0.000
329	A	362	GLU	-1	-0.930	-0.934	16.034	0.304	0.304	0.000	0.000	0.000	0.000
330	A	363	SER	0	-0.038	-0.006	14.212	0.039	0.039	0.000	0.000	0.000	0.000
331	A	364	HIS	0	-0.021	-0.034	11.214	0.013	0.013	0.000	0.000	0.000	0.000
332	A	365	THR	0	-0.013	-0.023	11.249	0.114	0.114	0.000	0.000	0.000	0.000
333	A	366	GLN	0	-0.011	0.008	12.962	-0.031	-0.031	0.000	0.000	0.000	0.000
334	A	367	ASN	0	0.047	0.018	13.327	0.075	0.075	0.000	0.000	0.000	0.000
335	A	368	PHE	0	-0.015	-0.032	14.800	-0.011	-0.011	0.000	0.000	0.000	0.000
336	A	369	ILE	0	0.038	0.033	18.443	-0.010	-0.010	0.000	0.000	0.000	0.000
337	A	370	SER	0	-0.021	-0.006	21.789	0.001	0.001	0.000	0.000	0.000	0.000
338	A	371	TYR	0	-0.063	-0.076	24.168	-0.006	-0.006	0.000	0.000	0.000	0.000
339	A	372	ARG	1	0.782	0.882	27.911	-0.074	-0.074	0.000	0.000	0.000	0.000
340	A	373	GLY	0	0.079	0.064	31.253	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	374	GLY	0	0.018	-0.010	34.486	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	375	ASP	-1	-0.885	-0.940	38.019	0.055	0.055	0.000	0.000	0.000	0.000
343	A	376	SER	0	-0.102	-0.056	36.664	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	377	PRO	0	-0.004	0.019	33.657	0.001	0.001	0.000	0.000	0.000	0.000
345	A	378	ARG	1	0.870	0.912	29.363	-0.070	-0.070	0.000	0.000	0.000	0.000
346	A	379	PHE	0	0.079	0.039	24.554	0.006	0.006	0.000	0.000	0.000	0.000
347	A	380	SER	0	-0.087	-0.033	23.163	-0.018	-0.018	0.000	0.000	0.000	0.000
348	A	381	VAL	0	0.074	0.057	19.329	0.013	0.013	0.000	0.000	0.000	0.000
349	A	382	TYR	0	-0.082	-0.045	16.426	-0.048	-0.048	0.000	0.000	0.000	0.000
350	A	383	LEU	0	0.044	0.017	14.948	0.043	0.043	0.000	0.000	0.000	0.000
351	A	384	ALA	0	0.032	0.019	9.574	-0.048	-0.048	0.000	0.000	0.000	0.000
352	A	385	PRO	0	-0.051	-0.036	9.438	-0.081	-0.081	0.000	0.000	0.000	0.000
353	A	386	GLY	0	0.023	0.013	9.599	-0.092	-0.092	0.000	0.000	0.000	0.000
354	A	387	VAL	0	-0.039	-0.010	7.490	-0.112	-0.112	0.000	0.000	0.000	0.000
355	A	388	TYR	0	-0.029	-0.033	2.485	-2.279	-0.527	0.549	-0.495	-1.806	-0.002

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