FMO DATABASE

FMODB ID: 6G3KZ

Calculation Name: 1RXM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RXM

Chain ID: A

ChEMBL ID:

UniProt ID: O29912

Base Structure: X-ray

Registration Date: 2023-09-26

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	245
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3070327.580341
FMO2-HF: Nuclear repulsion	2974868.52173
FMO2-HF: Total energy	-95459.058611
FMO2-MP2: Total energy	-95737.85917

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-25.147	-19.587	18.777	-9.949	-14.388	-0.099

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.076 / q_NPA : -0.039

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ASH	0	-0.053	-0.058	2.336	-2.280	0.511	1.291	-1.308	-2.773	-0.008
4	A	4	VAL	0	0.012	0.028	4.252	0.333	0.523	0.001	-0.050	-0.141	0.000
5	A	5	ILE	0	-0.009	-0.008	7.912	0.074	0.074	0.000	0.000	0.000	0.000
6	A	6	MET	0	0.016	0.022	10.471	0.005	0.005	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.060	0.022	14.094	0.015	0.015	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.002	-0.002	17.275	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.927	-0.980	18.209	-0.134	-0.134	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.001	0.027	16.749	0.010	0.010	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.031	0.017	13.965	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.791	0.869	17.447	0.148	0.148	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.025	-0.009	20.729	0.022	0.022	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.028	0.006	17.172	0.015	0.015	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.020	-0.019	17.962	0.013	0.013	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.893	0.948	20.404	0.105	0.105	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.008	-0.003	22.662	0.012	0.012	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.032	0.027	19.000	0.012	0.012	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.037	0.013	22.202	0.013	0.013	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.075	-0.019	24.702	0.010	0.010	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.063	-0.034	26.564	0.008	0.008	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.052	-0.037	22.755	0.010	0.010	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.004	-0.016	23.763	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.908	-0.963	20.018	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.011	-0.021	18.290	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.777	0.870	15.525	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.011	0.006	12.551	-0.022	-0.022	0.000	0.000	0.000	0.000
28	A	28	HIS	0	-0.023	-0.025	12.206	0.066	0.066	0.000	0.000	0.000	0.000
29	A	29	PHE	0	0.040	0.016	8.428	-0.084	-0.084	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.040	0.023	9.849	0.046	0.046	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.839	-0.937	11.458	-0.602	-0.602	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.943	0.957	12.403	0.200	0.200	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.027	0.026	13.969	0.039	0.039	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.022	0.018	12.193	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	35	HIS	0	-0.004	-0.008	14.277	0.075	0.075	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.024	-0.034	15.851	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.783	0.866	18.325	0.068	0.068	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.022	-0.003	21.561	0.012	0.012	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.028	0.010	24.042	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.668	-0.814	27.287	-0.034	-0.034	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.036	-0.022	29.183	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.020	-0.002	31.042	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.094	-0.039	32.515	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.013	0.002	33.516	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.007	-0.002	32.001	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.040	-0.018	26.285	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.001	0.007	24.098	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.020	-0.014	23.095	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.004	0.000	19.503	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.824	-0.900	19.271	-0.171	-0.171	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.002	0.000	15.753	0.015	0.015	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.035	0.024	16.379	-0.048	-0.048	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.880	0.920	13.656	0.468	0.468	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.940	-0.970	15.045	-0.304	-0.304	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.074	-0.047	17.571	0.037	0.037	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.069	-0.037	12.126	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.788	-0.873	13.831	-0.227	-0.227	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.045	-0.027	8.797	0.047	0.047	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.033	-0.037	9.362	-0.119	-0.119	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.024	-0.014	5.696	0.211	0.211	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.020	-0.016	4.536	-0.895	-0.749	-0.001	-0.056	-0.088	0.000
62	A	62	ASP	-1	-0.873	-0.918	1.871	-18.465	-19.727	12.311	-6.085	-4.964	-0.070
63	A	63	GLU	-1	-0.980	-0.992	4.194	1.490	1.698	-0.001	-0.018	-0.189	0.000
64	A	64	GLU	-1	-0.903	-0.939	6.405	-0.336	-0.336	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.824	0.903	5.991	-0.876	-0.876	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.034	-0.022	8.567	-0.231	-0.231	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.011	0.000	7.997	0.194	0.194	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.036	0.009	11.059	-0.063	-0.063	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.003	-0.007	12.654	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.734	-0.853	15.255	-0.048	-0.048	0.000	0.000	0.000	0.000
71	A	71	MET	0	0.015	0.007	17.709	-0.030	-0.030	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.793	-0.870	19.661	-0.072	-0.072	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.811	0.884	19.133	0.034	0.034	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.021	0.015	14.134	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.008	0.000	17.708	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.887	-0.919	20.814	-0.075	-0.075	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.011	0.003	15.937	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.015	-0.019	18.169	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.816	0.901	19.163	0.081	0.081	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.027	-0.020	20.258	0.010	0.010	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.021	0.029	15.466	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.019	0.008	19.409	0.008	0.008	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.014	-0.013	20.424	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.938	0.959	21.521	0.086	0.086	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.804	-0.900	17.396	-0.141	-0.141	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.040	-0.006	14.269	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.014	-0.009	11.999	0.017	0.017	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.797	-0.874	6.206	-0.532	-0.532	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.044	-0.023	7.969	0.105	0.105	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.011	-0.010	2.701	-1.243	-0.329	0.719	-0.245	-1.388	0.000
91	A	91	VAL	0	0.009	0.007	3.853	0.269	0.752	0.000	-0.104	-0.380	0.000
92	A	92	GLU	-1	-0.804	-0.892	2.256	-4.490	-2.474	4.455	-2.388	-4.084	-0.021
93	A	93	ASP	-1	-0.811	-0.871	3.343	0.908	0.982	0.002	0.305	-0.381	0.000
94	A	94	GLU	-1	-0.818	-0.912	6.198	0.880	0.880	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.111	-0.062	8.041	-0.141	-0.141	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.090	-0.060	8.782	-0.107	-0.107	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.025	0.020	8.181	-0.057	-0.057	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.751	0.861	5.290	0.357	0.357	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.003	-0.005	8.624	-0.121	-0.121	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.823	0.908	5.640	0.500	0.500	0.000	0.000	0.000	0.000
101	A	101	PHE	0	0.033	0.018	11.320	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.047	0.017	14.540	0.021	0.021	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.108	-0.049	15.971	0.017	0.017	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.013	0.005	15.356	0.021	0.021	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.741	-0.868	8.245	-0.193	-0.193	0.000	0.000	0.000	0.000
106	A	106	TYR	0	0.016	0.012	12.365	0.040	0.040	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.823	0.891	9.685	0.038	0.038	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.033	-0.002	12.412	0.037	0.037	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.027	0.012	12.759	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.019	-0.005	8.248	-0.041	-0.041	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.047	-0.021	12.927	0.020	0.020	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.793	-0.869	14.322	0.209	0.209	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.044	0.010	12.633	-0.042	-0.042	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.123	-0.087	15.690	-0.034	-0.034	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.029	-0.013	18.740	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.026	0.046	17.208	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.873	0.930	20.943	0.028	0.028	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.938	0.970	22.313	-0.046	-0.046	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.732	-0.829	18.708	-0.045	-0.045	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.008	0.020	22.781	0.007	0.007	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.951	0.964	24.523	0.007	0.007	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.049	0.022	23.343	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.004	0.006	27.429	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.917	-0.962	31.295	-0.044	-0.044	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.064	-0.038	33.567	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.941	-0.959	35.686	-0.044	-0.044	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.063	-0.046	37.076	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.003	0.002	40.376	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.022	0.017	42.784	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.843	0.893	36.181	0.063	0.063	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.010	-0.006	39.229	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.003	0.014	35.580	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.007	0.002	37.134	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.704	-0.834	36.308	-0.071	-0.071	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.025	0.001	33.100	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.008	0.000	35.057	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.834	-0.917	36.833	-0.046	-0.046	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.029	0.017	36.296	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.833	0.904	33.017	0.075	0.075	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.756	0.867	37.988	0.056	0.056	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.020	0.015	41.413	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.009	-0.008	38.566	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.028	-0.018	40.160	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.016	-0.007	41.971	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.027	0.005	44.414	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.852	-0.924	42.569	-0.035	-0.035	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.794	0.901	43.596	0.037	0.037	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.034	0.011	48.039	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.006	-0.010	47.798	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.797	-0.864	44.808	-0.028	-0.028	0.000	0.000	0.000	0.000
151	A	151	GLN	0	-0.002	-0.001	43.911	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.020	0.014	42.789	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.048	-0.025	45.410	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.005	0.006	38.938	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.854	0.881	44.863	0.030	0.030	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.005	-0.009	45.258	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.764	-0.851	47.401	-0.029	-0.029	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.807	0.863	49.905	0.031	0.031	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.921	-0.936	52.140	-0.028	-0.028	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.003	-0.010	48.716	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.023	-0.004	41.621	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.804	0.857	46.326	0.032	0.032	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.003	0.008	41.852	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.842	-0.863	46.202	-0.027	-0.027	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.034	0.006	47.788	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.831	0.883	49.796	0.027	0.027	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.091	0.061	52.454	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.976	-0.989	54.661	-0.018	-0.018	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.072	-0.035	57.656	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.926	-0.954	54.870	-0.023	-0.023	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.022	-0.023	53.822	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.001	0.007	48.875	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.007	-0.019	50.049	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	PHE	0	0.007	0.013	43.491	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	HIS	0	-0.012	-0.040	48.058	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	MET	0	-0.009	0.021	43.384	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.014	-0.040	47.626	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.937	-0.983	46.842	-0.041	-0.041	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.051	-0.025	46.739	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.841	-0.888	46.307	-0.038	-0.038	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.078	-0.023	42.212	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.029	-0.010	37.328	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.841	-0.904	38.284	-0.063	-0.063	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.003	0.001	41.240	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	ASN	0	0.044	0.012	43.404	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.040	0.031	45.303	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	GLY	0	-0.008	0.009	46.228	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.841	-0.914	47.217	-0.031	-0.031	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.063	-0.014	44.765	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.828	0.876	46.860	0.026	0.026	0.000	0.000	0.000	0.000
191	A	191	SER	0	0.013	0.003	43.306	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	MET	0	-0.008	0.015	45.053	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.009	0.011	39.619	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	SER	0	0.004	0.008	39.186	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.031	0.002	39.733	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.845	-0.919	38.537	-0.039	-0.039	0.000	0.000	0.000	0.000
197	A	197	TYR	0	-0.031	-0.036	33.044	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.023	0.020	34.522	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.825	0.902	35.594	0.035	0.035	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.807	-0.881	30.811	-0.066	-0.066	0.000	0.000	0.000	0.000
201	A	201	PHE	0	0.030	0.011	30.749	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	202	CYS	0	-0.003	0.003	31.033	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.759	0.866	30.782	0.058	0.058	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.063	-0.026	25.560	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.048	0.046	27.806	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	206	GLY	0	-0.036	-0.033	30.449	0.007	0.007	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.036	-0.058	32.979	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	GLY	0	-0.054	-0.018	33.251	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.800	-0.891	28.839	-0.111	-0.111	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.004	-0.002	30.944	0.008	0.008	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.031	-0.016	31.553	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	212	THR	0	0.012	0.003	32.753	0.008	0.008	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.035	-0.017	34.039	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	HIS	0	-0.001	-0.007	33.268	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.018	0.000	37.833	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.096	0.037	40.769	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.043	-0.016	43.208	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.034	-0.030	45.216	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	TYR	0	0.012	0.009	40.066	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	PRO	0	-0.020	-0.012	36.421	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.026	0.016	36.619	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.826	0.897	30.964	0.070	0.070	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.009	-0.007	32.761	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.012	0.000	28.534	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	225	PHE	0	0.034	0.018	28.545	0.004	0.004	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.926	-0.958	27.032	-0.113	-0.113	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.003	-0.009	24.892	0.008	0.008	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.022	-0.012	21.707	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.014	0.003	24.420	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.003	0.008	26.148	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.766	0.870	18.352	0.218	0.218	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.012	0.010	20.578	-0.030	-0.030	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.855	0.937	22.114	0.145	0.145	0.000	0.000	0.000	0.000
234	A	234	VAL	0	-0.016	-0.015	23.037	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.813	-0.888	25.394	-0.082	-0.082	0.000	0.000	0.000	0.000
236	A	236	TYR	0	-0.021	-0.015	26.977	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.022	-0.020	29.788	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.050	-0.013	32.293	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.042	0.014	35.196	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	PRO	0	-0.030	-0.008	37.748	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.802	0.854	41.443	0.029	0.029	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.028	-0.026	44.111	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.765	-0.852	47.042	-0.024	-0.024	0.000	0.000	0.000	0.000
244	A	244	SER	0	-0.016	-0.014	50.768	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.989	-0.982	52.817	-0.013	-0.013	0.000	0.000	0.000	0.000

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