FMO DATABASE

FMODB ID: 1NZKZ

Calculation Name: 4P9F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4P9F

Chain ID: A

ChEMBL ID:

UniProt ID: T9SVH4

Base Structure: X-ray

Registration Date: 2023-09-24

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	212
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2555086.305656
FMO2-HF: Nuclear repulsion	2469549.363089
FMO2-HF: Total energy	-85536.942567
FMO2-MP2: Total energy	-85783.226616

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:9:MET)

Summations of interaction energy for fragment #1(A:9: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.
-0.581	1.505	0.002	-1.042	-1.045	0.005

Interaction energy analysis for fragmet #1(A:9:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / 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	11	SER	0	0.002	-0.003	3.683	-0.959	1.127	0.002	-1.042	-1.045	0.005
4	A	12	LEU	0	0.046	0.014	5.950	0.207	0.207	0.000	0.000	0.000	0.000
5	A	13	THR	0	-0.026	-0.027	9.441	0.063	0.063	0.000	0.000	0.000	0.000
6	A	14	LEU	0	-0.005	0.005	5.383	0.093	0.093	0.000	0.000	0.000	0.000
7	A	15	GLN	0	-0.050	-0.025	9.164	-0.130	-0.130	0.000	0.000	0.000	0.000
8	A	16	VAL	0	0.059	0.021	10.810	0.193	0.193	0.000	0.000	0.000	0.000
9	A	17	GLU	-1	-0.849	-0.913	11.254	-0.919	-0.919	0.000	0.000	0.000	0.000
10	A	18	ASN	0	0.020	-0.002	9.518	0.316	0.316	0.000	0.000	0.000	0.000
11	A	19	ASP	-1	-0.812	-0.885	13.537	-0.828	-0.828	0.000	0.000	0.000	0.000
12	A	20	LEU	0	-0.040	-0.026	16.058	0.105	0.105	0.000	0.000	0.000	0.000
13	A	21	LYS	1	0.875	0.933	12.544	0.917	0.917	0.000	0.000	0.000	0.000
14	A	22	HIS	0	0.038	0.044	17.263	0.046	0.046	0.000	0.000	0.000	0.000
15	A	23	GLN	0	0.016	-0.012	18.892	0.080	0.080	0.000	0.000	0.000	0.000
16	A	24	LEU	0	-0.032	-0.016	20.596	0.044	0.044	0.000	0.000	0.000	0.000
17	A	25	SER	0	-0.022	-0.028	20.233	0.040	0.040	0.000	0.000	0.000	0.000
18	A	26	ILE	0	-0.040	-0.013	22.343	0.027	0.027	0.000	0.000	0.000	0.000
19	A	27	GLY	0	0.029	0.032	24.911	0.024	0.024	0.000	0.000	0.000	0.000
20	A	28	ALA	0	0.019	0.020	24.845	0.018	0.018	0.000	0.000	0.000	0.000
21	A	29	LEU	0	-0.083	-0.045	22.740	0.014	0.014	0.000	0.000	0.000	0.000
22	A	30	LYS	1	0.810	0.895	27.053	0.180	0.180	0.000	0.000	0.000	0.000
23	A	31	PRO	0	0.034	0.000	30.097	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	32	GLY	0	0.062	0.054	31.412	0.005	0.005	0.000	0.000	0.000	0.000
25	A	33	ALA	0	-0.064	-0.025	29.539	0.004	0.004	0.000	0.000	0.000	0.000
26	A	34	ARG	1	0.853	0.909	29.211	0.167	0.167	0.000	0.000	0.000	0.000
27	A	35	LEU	0	0.026	0.020	23.587	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	36	ILE	0	-0.029	-0.027	26.335	0.010	0.010	0.000	0.000	0.000	0.000
29	A	37	THR	0	0.015	-0.011	20.660	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	38	LYS	1	0.789	0.871	22.350	0.202	0.202	0.000	0.000	0.000	0.000
31	A	39	ASN	0	0.044	0.021	24.002	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	40	LEU	0	0.060	0.033	19.986	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	41	ALA	0	-0.003	-0.006	19.425	-0.037	-0.037	0.000	0.000	0.000	0.000
34	A	42	GLU	-1	-0.802	-0.880	20.310	-0.268	-0.268	0.000	0.000	0.000	0.000
35	A	43	GLN	0	-0.045	-0.032	23.027	0.016	0.016	0.000	0.000	0.000	0.000
36	A	44	LEU	0	-0.004	0.009	17.016	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	45	GLY	0	-0.011	0.014	18.045	-0.043	-0.043	0.000	0.000	0.000	0.000
38	A	46	MET	0	-0.046	-0.021	13.567	-0.051	-0.051	0.000	0.000	0.000	0.000
39	A	47	SER	0	0.015	-0.004	15.882	0.056	0.056	0.000	0.000	0.000	0.000
40	A	48	ILE	0	0.031	0.005	17.197	-0.039	-0.039	0.000	0.000	0.000	0.000
41	A	49	THR	0	-0.028	-0.020	13.873	0.004	0.004	0.000	0.000	0.000	0.000
42	A	50	PRO	0	0.063	0.041	11.910	0.029	0.029	0.000	0.000	0.000	0.000
43	A	51	VAL	0	0.066	0.030	13.751	-0.037	-0.037	0.000	0.000	0.000	0.000
44	A	52	ARG	1	0.885	0.938	16.173	0.320	0.320	0.000	0.000	0.000	0.000
45	A	53	GLU	-1	-0.849	-0.923	12.444	-0.469	-0.469	0.000	0.000	0.000	0.000
46	A	54	ALA	0	0.022	0.025	14.174	0.012	0.012	0.000	0.000	0.000	0.000
47	A	55	LEU	0	0.000	0.003	15.285	0.031	0.031	0.000	0.000	0.000	0.000
48	A	56	LEU	0	-0.008	-0.013	17.740	0.035	0.035	0.000	0.000	0.000	0.000
49	A	57	ARG	1	0.881	0.938	9.068	0.992	0.992	0.000	0.000	0.000	0.000
50	A	58	LEU	0	0.053	0.039	16.686	0.037	0.037	0.000	0.000	0.000	0.000
51	A	59	VAL	0	-0.030	-0.006	18.987	0.038	0.038	0.000	0.000	0.000	0.000
52	A	60	SER	0	-0.089	-0.050	18.094	0.030	0.030	0.000	0.000	0.000	0.000
53	A	61	VAL	0	0.036	0.021	17.758	0.031	0.031	0.000	0.000	0.000	0.000
54	A	62	ASN	0	-0.095	-0.052	20.735	0.022	0.022	0.000	0.000	0.000	0.000
55	A	63	ALA	0	0.013	0.007	20.660	0.011	0.011	0.000	0.000	0.000	0.000
56	A	64	LEU	0	-0.022	-0.006	21.200	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	65	SER	0	-0.012	-0.002	24.147	0.024	0.024	0.000	0.000	0.000	0.000
58	A	66	VAL	0	0.021	0.009	24.969	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	67	ALA	0	0.014	0.011	27.198	0.014	0.014	0.000	0.000	0.000	0.000
60	A	68	PRO	0	0.019	0.000	29.250	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	69	ALA	0	0.002	-0.001	30.518	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	70	GLN	0	0.008	-0.003	25.455	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	71	ALA	0	0.001	0.021	25.678	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	72	PHE	0	0.013	0.011	21.860	0.007	0.007	0.000	0.000	0.000	0.000
65	A	73	THR	0	-0.002	-0.005	26.331	0.003	0.003	0.000	0.000	0.000	0.000
66	A	74	VAL	0	0.025	0.026	26.083	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	75	PRO	0	-0.012	-0.002	26.002	0.019	0.019	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.858	-0.935	28.976	-0.159	-0.159	0.000	0.000	0.000	0.000
69	A	77	VAL	0	-0.040	-0.006	29.145	0.011	0.011	0.000	0.000	0.000	0.000
70	A	78	GLY	0	0.043	0.029	32.222	0.004	0.004	0.000	0.000	0.000	0.000
71	A	79	LYS	1	0.924	0.978	35.066	0.096	0.096	0.000	0.000	0.000	0.000
72	A	80	ARG	1	0.957	0.989	36.498	0.083	0.083	0.000	0.000	0.000	0.000
73	A	81	GLN	0	0.060	0.017	31.667	0.004	0.004	0.000	0.000	0.000	0.000
74	A	82	LEU	0	0.039	0.030	31.697	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	83	ASP	-1	-0.854	-0.912	33.121	-0.101	-0.101	0.000	0.000	0.000	0.000
76	A	84	GLU	-1	-1.022	-1.008	30.852	-0.116	-0.116	0.000	0.000	0.000	0.000
77	A	85	ILE	0	0.028	0.005	27.335	0.002	0.002	0.000	0.000	0.000	0.000
78	A	86	ASN	0	0.022	0.014	29.407	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	87	ARG	1	0.927	0.956	31.693	0.083	0.083	0.000	0.000	0.000	0.000
80	A	88	ILE	0	-0.017	0.005	27.386	0.006	0.006	0.000	0.000	0.000	0.000
81	A	89	ARG	1	0.895	0.926	26.587	0.172	0.172	0.000	0.000	0.000	0.000
82	A	90	TYR	0	0.013	0.013	28.015	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	91	GLU	-1	-0.781	-0.874	30.669	-0.070	-0.070	0.000	0.000	0.000	0.000
84	A	92	LEU	0	-0.017	0.003	24.594	0.004	0.004	0.000	0.000	0.000	0.000
85	A	93	GLU	-1	-0.690	-0.810	25.328	-0.191	-0.191	0.000	0.000	0.000	0.000
86	A	94	LEU	0	-0.010	0.006	26.998	0.003	0.003	0.000	0.000	0.000	0.000
87	A	95	MET	0	-0.040	-0.011	27.171	0.012	0.012	0.000	0.000	0.000	0.000
88	A	96	ALA	0	0.017	0.002	23.639	0.008	0.008	0.000	0.000	0.000	0.000
89	A	97	VAL	0	0.032	0.011	25.463	0.005	0.005	0.000	0.000	0.000	0.000
90	A	98	ALA	0	-0.005	0.003	27.814	0.008	0.008	0.000	0.000	0.000	0.000
91	A	99	LEU	0	-0.011	-0.003	25.078	0.011	0.011	0.000	0.000	0.000	0.000
92	A	100	ALA	0	0.037	0.025	24.711	0.009	0.009	0.000	0.000	0.000	0.000
93	A	101	VAL	0	0.006	0.013	25.921	0.006	0.006	0.000	0.000	0.000	0.000
94	A	102	GLU	-1	-0.901	-0.931	28.545	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	103	ASN	0	-0.036	-0.022	24.013	0.020	0.020	0.000	0.000	0.000	0.000
96	A	104	LEU	0	-0.031	0.005	24.358	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	105	THR	0	-0.040	-0.055	24.598	0.013	0.013	0.000	0.000	0.000	0.000
98	A	106	PRO	0	0.015	-0.028	26.977	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	107	GLN	0	-0.026	-0.008	23.069	0.010	0.010	0.000	0.000	0.000	0.000
100	A	108	ASP	-1	-0.717	-0.818	21.976	-0.117	-0.117	0.000	0.000	0.000	0.000
101	A	109	LEU	0	-0.058	-0.028	24.479	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	110	ALA	0	-0.032	-0.006	27.088	0.003	0.003	0.000	0.000	0.000	0.000
103	A	111	GLU	-1	-0.829	-0.907	20.680	-0.193	-0.193	0.000	0.000	0.000	0.000
104	A	112	LEU	0	-0.024	-0.020	24.002	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	113	GLN	0	-0.051	-0.033	26.368	0.003	0.003	0.000	0.000	0.000	0.000
106	A	114	GLU	-1	-0.843	-0.903	26.122	-0.174	-0.174	0.000	0.000	0.000	0.000
107	A	115	LEU	0	-0.032	-0.026	22.136	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	116	LEU	0	0.016	0.007	26.444	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	117	GLU	-1	-0.837	-0.906	30.058	-0.131	-0.131	0.000	0.000	0.000	0.000
110	A	118	LYS	1	0.757	0.863	26.195	0.175	0.175	0.000	0.000	0.000	0.000
111	A	119	LEU	0	-0.012	0.010	28.660	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	120	GLN	0	-0.001	-0.022	30.023	0.001	0.001	0.000	0.000	0.000	0.000
113	A	121	GLN	0	-0.028	-0.020	30.765	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	122	ALA	0	-0.051	-0.022	29.430	0.001	0.001	0.000	0.000	0.000	0.000
115	A	123	GLN	0	0.024	-0.010	31.564	0.005	0.005	0.000	0.000	0.000	0.000
116	A	124	GLU	-1	-0.876	-0.931	34.624	-0.115	-0.115	0.000	0.000	0.000	0.000
117	A	125	LYS	1	0.776	0.881	29.850	0.213	0.213	0.000	0.000	0.000	0.000
118	A	126	GLY	0	0.014	0.017	35.537	0.000	0.000	0.000	0.000	0.000	0.000
119	A	127	ASP	-1	-0.864	-0.934	29.294	-0.242	-0.242	0.000	0.000	0.000	0.000
120	A	128	MET	0	0.037	0.013	30.569	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	129	GLU	-1	-0.891	-0.939	24.108	-0.344	-0.344	0.000	0.000	0.000	0.000
122	A	130	GLN	0	0.011	-0.004	23.912	-0.033	-0.033	0.000	0.000	0.000	0.000
123	A	131	ILE	0	-0.001	0.014	27.025	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	132	ILE	0	0.006	0.015	25.782	0.000	0.000	0.000	0.000	0.000	0.000
125	A	133	ASN	0	0.013	-0.010	20.875	-0.030	-0.030	0.000	0.000	0.000	0.000
126	A	134	VAL	0	-0.003	-0.001	22.974	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	135	ASN	0	0.031	0.033	24.902	0.022	0.022	0.000	0.000	0.000	0.000
128	A	136	ARG	1	0.814	0.909	17.100	0.474	0.474	0.000	0.000	0.000	0.000
129	A	137	LEU	0	-0.005	-0.008	18.292	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	138	PHE	0	0.028	0.008	21.329	0.006	0.006	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.862	0.922	23.931	0.191	0.191	0.000	0.000	0.000	0.000
132	A	140	LEU	0	-0.005	-0.001	16.292	0.013	0.013	0.000	0.000	0.000	0.000
133	A	141	ALA	0	-0.006	0.005	19.503	0.001	0.001	0.000	0.000	0.000	0.000
134	A	142	ILE	0	-0.018	-0.005	20.513	0.025	0.025	0.000	0.000	0.000	0.000
135	A	143	TYR	0	-0.021	-0.058	20.906	0.021	0.021	0.000	0.000	0.000	0.000
136	A	144	HIS	0	0.046	0.028	15.100	0.059	0.059	0.000	0.000	0.000	0.000
137	A	145	ARG	1	0.837	0.916	18.627	0.117	0.117	0.000	0.000	0.000	0.000
138	A	146	SER	0	-0.030	-0.037	21.248	0.027	0.027	0.000	0.000	0.000	0.000
139	A	147	ASN	0	-0.052	-0.024	19.113	0.012	0.012	0.000	0.000	0.000	0.000
140	A	148	MET	0	0.010	0.011	19.633	0.033	0.033	0.000	0.000	0.000	0.000
141	A	149	PRO	0	0.047	0.014	14.151	-0.028	-0.028	0.000	0.000	0.000	0.000
142	A	150	ILE	0	0.006	0.000	16.267	-0.046	-0.046	0.000	0.000	0.000	0.000
143	A	151	LEU	0	-0.014	0.011	17.623	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	152	CYS	0	-0.023	-0.007	17.069	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	153	GLU	-1	-0.886	-0.927	13.942	-0.459	-0.459	0.000	0.000	0.000	0.000
146	A	154	MET	0	0.035	0.015	16.832	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	155	ILE	0	-0.010	-0.001	20.152	0.008	0.008	0.000	0.000	0.000	0.000
148	A	156	GLU	-1	-0.807	-0.897	16.265	-0.512	-0.512	0.000	0.000	0.000	0.000
149	A	157	GLN	0	-0.090	-0.064	17.542	0.017	0.017	0.000	0.000	0.000	0.000
150	A	158	LEU	0	-0.040	-0.018	20.170	0.016	0.016	0.000	0.000	0.000	0.000
151	A	159	TRP	0	-0.049	-0.046	20.281	0.008	0.008	0.000	0.000	0.000	0.000
152	A	160	VAL	0	-0.010	-0.003	18.728	0.006	0.006	0.000	0.000	0.000	0.000
153	A	161	ARG	1	0.866	0.932	22.200	0.216	0.216	0.000	0.000	0.000	0.000
154	A	162	MET	0	-0.029	-0.011	24.893	0.019	0.019	0.000	0.000	0.000	0.000
155	A	163	GLY	0	0.044	0.031	25.276	0.012	0.012	0.000	0.000	0.000	0.000
156	A	164	PRO	0	0.009	-0.001	25.811	0.009	0.009	0.000	0.000	0.000	0.000
157	A	165	GLY	0	0.011	0.009	28.693	0.011	0.011	0.000	0.000	0.000	0.000
158	A	166	LEU	0	0.003	-0.001	27.234	0.014	0.014	0.000	0.000	0.000	0.000
159	A	167	HIS	0	-0.025	-0.001	29.941	0.017	0.017	0.000	0.000	0.000	0.000
160	A	168	TYR	0	0.004	-0.017	31.641	0.005	0.005	0.000	0.000	0.000	0.000
161	A	169	LEU	0	-0.004	-0.011	31.217	0.008	0.008	0.000	0.000	0.000	0.000
162	A	170	TYR	0	-0.039	-0.044	27.618	0.005	0.005	0.000	0.000	0.000	0.000
163	A	171	GLU	-1	-0.852	-0.909	34.283	-0.158	-0.158	0.000	0.000	0.000	0.000
164	A	172	ALA	0	-0.028	-0.009	37.484	0.008	0.008	0.000	0.000	0.000	0.000
165	A	173	ILE	0	-0.055	-0.016	36.859	0.008	0.008	0.000	0.000	0.000	0.000
166	A	174	ASN	0	-0.003	-0.014	37.748	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	175	PRO	0	0.037	0.013	35.666	0.003	0.003	0.000	0.000	0.000	0.000
168	A	176	ALA	0	0.002	0.013	37.570	0.001	0.001	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.882	-0.928	40.675	-0.098	-0.098	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.064	-0.035	35.060	0.001	0.001	0.000	0.000	0.000	0.000
171	A	179	ARG	1	0.804	0.899	37.433	0.104	0.104	0.000	0.000	0.000	0.000
172	A	180	GLU	-1	-0.925	-0.960	38.815	-0.085	-0.085	0.000	0.000	0.000	0.000
173	A	181	HIS	0	0.050	0.025	36.160	0.002	0.002	0.000	0.000	0.000	0.000
174	A	182	ILE	0	0.007	0.015	32.977	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.791	-0.887	35.416	-0.098	-0.098	0.000	0.000	0.000	0.000
176	A	184	ASN	0	0.009	-0.012	36.274	0.007	0.007	0.000	0.000	0.000	0.000
177	A	185	TYR	0	-0.043	-0.041	29.011	0.001	0.001	0.000	0.000	0.000	0.000
178	A	186	HIS	0	0.028	0.016	32.939	0.000	0.000	0.000	0.000	0.000	0.000
179	A	187	LEU	0	-0.009	-0.001	35.117	0.005	0.005	0.000	0.000	0.000	0.000
180	A	188	LEU	0	0.006	0.012	29.883	0.005	0.005	0.000	0.000	0.000	0.000
181	A	189	LEU	0	-0.019	-0.005	29.559	0.004	0.004	0.000	0.000	0.000	0.000
182	A	190	ALA	0	-0.029	-0.019	32.308	0.006	0.006	0.000	0.000	0.000	0.000
183	A	191	ALA	0	0.021	0.010	34.678	0.006	0.006	0.000	0.000	0.000	0.000
184	A	192	LEU	0	0.003	-0.022	28.424	0.006	0.006	0.000	0.000	0.000	0.000
185	A	193	LYS	1	0.867	0.936	31.856	0.091	0.091	0.000	0.000	0.000	0.000
186	A	194	ALA	0	-0.034	-0.017	33.435	0.007	0.007	0.000	0.000	0.000	0.000
187	A	195	LYS	1	0.801	0.907	29.756	0.059	0.059	0.000	0.000	0.000	0.000
188	A	196	ASP	-1	-0.808	-0.891	34.623	-0.047	-0.047	0.000	0.000	0.000	0.000
189	A	197	LYS	1	0.840	0.886	31.085	0.028	0.028	0.000	0.000	0.000	0.000
190	A	198	GLU	-1	-0.941	-0.945	34.819	-0.050	-0.050	0.000	0.000	0.000	0.000
191	A	199	GLY	0	0.052	0.021	37.293	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	200	CYS	0	-0.061	-0.035	31.931	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	201	ARG	1	0.789	0.851	31.516	0.062	0.062	0.000	0.000	0.000	0.000
194	A	202	HIS	0	-0.010	-0.005	34.369	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	203	CYS	0	0.000	-0.009	34.870	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	204	LEU	0	-0.013	-0.005	28.493	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	205	ALA	0	0.046	0.016	32.684	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	206	GLU	-1	-0.877	-0.922	35.051	-0.083	-0.083	0.000	0.000	0.000	0.000
199	A	207	ILE	0	-0.028	-0.011	31.333	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	208	MET	0	-0.106	-0.040	30.836	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	209	GLN	0	-0.039	-0.024	33.410	0.000	0.000	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.009	0.007	34.915	0.006	0.006	0.000	0.000	0.000	0.000
203	A	211	ASN	0	0.017	-0.005	31.175	0.006	0.006	0.000	0.000	0.000	0.000
204	A	212	ILE	0	-0.033	-0.018	33.231	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	213	ALA	0	-0.012	-0.011	35.628	0.001	0.001	0.000	0.000	0.000	0.000
206	A	214	ILE	0	-0.009	0.004	35.593	0.004	0.004	0.000	0.000	0.000	0.000
207	A	215	LEU	0	0.003	0.006	31.737	0.001	0.001	0.000	0.000	0.000	0.000
208	A	216	TYR	0	-0.043	-0.075	35.688	0.000	0.000	0.000	0.000	0.000	0.000
209	A	217	GLN	0	0.020	0.025	39.028	0.004	0.004	0.000	0.000	0.000	0.000
210	A	218	GLN	0	-0.076	-0.043	34.399	0.001	0.001	0.000	0.000	0.000	0.000
211	A	219	TYR	0	-0.068	-0.047	34.732	0.003	0.003	0.000	0.000	0.000	0.000
212	A	220	ASN	0	-0.050	-0.009	41.475	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:MET)