FMO DATABASE

FMODB ID: 7MJQK

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	245
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3067775.989464
FMO2-HF: Nuclear repulsion	2972319.37305
FMO2-HF: Total energy	-95456.616414
FMO2-MP2: Total energy	-95735.55149

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.
-16.874	-6.898	4.887	-4.944	-9.92	-0.039

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 : -0.011 / 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	3	ASH	0	-0.105	-0.095	3.025	-0.343	1.720	0.617	-0.382	-2.298	0.001
4	A	4	VAL	0	0.027	0.035	4.207	-0.042	0.125	0.001	-0.027	-0.140	0.000
5	A	5	ILE	0	0.006	0.003	7.911	0.068	0.068	0.000	0.000	0.000	0.000
6	A	6	MET	0	0.020	0.029	11.172	-0.040	-0.040	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.054	0.020	14.420	0.015	0.015	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.050	0.011	17.805	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.975	-1.001	19.526	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.027	0.034	16.706	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.029	0.004	14.576	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.870	0.922	17.739	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.027	-0.012	21.106	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.023	0.013	17.135	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.010	0.004	17.995	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.979	0.992	20.488	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.009	0.007	23.279	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.020	0.023	19.153	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.011	-0.005	22.191	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.043	0.000	24.480	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.084	-0.040	26.493	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.046	-0.033	22.675	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.001	-0.001	23.994	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.898	-0.956	19.857	0.070	0.070	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.040	-0.036	18.412	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.860	0.949	15.651	-0.114	-0.114	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.015	-0.001	12.364	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	28	HIS	0	-0.005	-0.006	12.346	0.086	0.086	0.000	0.000	0.000	0.000
29	A	29	PHE	0	0.017	0.006	8.758	-0.068	-0.068	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.014	-0.001	9.869	0.032	0.032	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.877	-0.948	10.245	-0.547	-0.547	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.835	0.911	12.255	0.090	0.090	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.001	-0.002	13.622	0.030	0.030	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.014	0.026	12.590	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	HIS	0	0.024	-0.011	14.368	0.030	0.030	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.033	-0.020	16.032	0.015	0.015	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.891	0.931	18.538	-0.046	-0.046	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.028	0.000	21.657	0.011	0.011	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.016	0.006	24.089	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.668	-0.837	27.511	0.023	0.023	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.092	-0.061	28.899	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.007	0.024	31.179	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.099	-0.046	32.609	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.023	0.006	33.499	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.014	0.002	31.689	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.044	-0.012	26.635	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.017	0.017	23.997	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.032	-0.031	23.202	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.012	-0.012	19.114	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.863	-0.920	19.034	-0.029	-0.029	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.029	-0.011	16.112	0.007	0.007	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.023	0.013	16.085	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	53	LYS	1	1.020	0.986	13.390	0.197	0.197	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.933	-0.968	14.755	-0.080	-0.080	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.106	-0.068	17.163	0.017	0.017	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.098	-0.039	12.247	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.884	-0.941	14.212	0.016	0.016	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.031	-0.024	8.588	0.021	0.021	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.041	-0.047	8.804	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	60	ASN	0	0.001	0.005	5.388	-0.192	-0.192	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.028	-0.014	4.270	-0.859	-0.639	-0.001	-0.082	-0.137	0.000
62	A	62	ASP	-1	-0.891	-0.937	2.429	-12.421	-8.693	1.824	-2.579	-2.973	-0.026
63	A	63	GLU	-1	-0.982	-0.998	4.029	1.300	1.503	-0.001	-0.018	-0.185	0.000
64	A	64	GLU	-1	-0.849	-0.902	6.183	-0.115	-0.115	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.926	0.985	6.154	-1.117	-1.117	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.029	-0.057	8.267	-0.264	-0.264	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.038	-0.018	8.221	0.129	0.129	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.046	0.016	11.236	-0.064	-0.064	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.003	0.000	12.915	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.743	-0.856	15.385	0.033	0.033	0.000	0.000	0.000	0.000
71	A	71	MET	0	0.006	-0.017	18.156	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.806	-0.884	19.955	0.016	0.016	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.801	0.884	19.212	-0.031	-0.031	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.006	0.008	14.942	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.039	-0.010	18.416	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.960	-0.980	21.745	0.007	0.007	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.029	0.021	17.030	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.032	-0.034	19.280	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.875	0.930	20.550	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.038	-0.015	21.138	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.019	0.029	16.997	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.022	-0.008	20.826	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.025	-0.008	21.809	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.900	0.939	22.403	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.913	-0.929	18.858	0.035	0.035	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.004	0.010	15.772	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.023	-0.030	13.252	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.883	-0.912	7.566	0.650	0.650	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.048	-0.015	9.006	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.006	-0.014	3.256	-0.612	-0.094	0.035	-0.090	-0.463	0.000
91	A	91	VAL	0	0.021	0.001	3.968	-0.122	0.217	-0.001	-0.053	-0.286	0.000
92	A	92	GLU	-1	-0.922	-0.954	2.214	-4.126	-1.825	2.407	-1.652	-3.056	-0.013
93	A	93	ASP	-1	-0.792	-0.840	3.757	0.651	1.088	0.006	-0.061	-0.382	-0.001
94	A	94	GLU	-1	-0.973	-1.010	6.128	0.839	0.839	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.046	-0.058	7.885	-0.106	-0.106	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.101	-0.063	9.264	-0.074	-0.074	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.004	0.013	8.516	-0.034	-0.034	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.835	0.916	6.316	0.390	0.390	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.001	-0.002	9.329	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.943	0.964	7.856	-0.075	-0.075	0.000	0.000	0.000	0.000
101	A	101	PHE	0	0.081	0.041	12.131	0.011	0.011	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.042	0.038	15.469	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.071	-0.043	16.450	0.009	0.009	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.023	-0.009	16.307	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.869	-0.945	9.639	-0.097	-0.097	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.024	-0.004	13.186	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.956	0.973	10.544	0.067	0.067	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.023	-0.006	12.723	0.014	0.014	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.010	0.017	12.998	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.019	-0.008	8.437	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.026	-0.017	13.178	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.799	-0.882	14.398	0.256	0.256	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.059	0.022	13.148	-0.043	-0.043	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.162	-0.092	15.986	-0.042	-0.042	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.018	-0.022	18.653	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.019	0.040	17.362	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.947	0.972	20.937	-0.038	-0.038	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.893	0.936	22.133	-0.077	-0.077	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.821	-0.881	19.179	0.078	0.078	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.011	0.012	23.002	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.946	0.966	24.695	-0.043	-0.043	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.025	0.011	23.091	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.007	0.009	27.149	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.912	-0.956	30.604	0.006	0.006	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.062	-0.036	33.111	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.938	-0.954	35.705	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.068	-0.050	37.266	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.021	0.008	40.425	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.008	0.042	43.058	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.878	0.930	36.320	0.008	0.008	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.007	-0.014	39.236	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.016	0.031	35.517	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.006	0.006	37.174	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.720	-0.850	36.230	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.024	-0.011	33.169	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.006	0.000	35.188	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.923	-0.975	36.969	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.036	0.012	36.168	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.868	0.929	33.213	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.862	0.937	38.125	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.017	0.019	41.550	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.005	0.003	38.889	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.013	-0.002	40.898	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.032	-0.017	42.460	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.018	-0.004	44.531	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.859	-0.935	42.735	0.006	0.006	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.859	0.947	44.846	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.053	-0.011	47.990	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.014	-0.008	48.219	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.776	-0.865	45.249	0.007	0.007	0.000	0.000	0.000	0.000
151	A	151	GLN	0	0.002	0.006	44.162	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.013	0.002	43.008	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.061	-0.032	45.253	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	PHE	0	-0.014	0.008	39.029	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.873	0.914	44.898	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.020	-0.028	45.557	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.766	-0.855	47.657	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.929	0.950	49.592	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.930	-0.950	51.743	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.026	-0.028	48.480	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.043	-0.023	41.877	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.888	0.937	46.454	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.012	0.026	41.892	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.843	-0.907	46.190	0.003	0.003	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.044	0.016	48.038	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.831	0.901	49.696	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.096	0.062	52.701	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.950	-0.984	54.536	0.005	0.005	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.091	-0.041	57.569	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.941	-0.963	55.444	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.028	-0.015	53.762	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	ILE	0	0.016	0.016	48.798	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.010	-0.025	50.175	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.013	0.000	43.762	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	HIS	0	-0.020	-0.043	48.167	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	MET	0	0.013	0.031	44.136	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	THR	0	0.006	-0.012	47.669	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.928	-0.991	46.023	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.053	-0.019	46.284	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.872	-0.923	46.319	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.078	-0.015	42.287	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.014	-0.001	37.148	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.848	-0.933	37.876	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.018	-0.010	41.145	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	ASN	0	0.003	0.004	42.834	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.009	0.005	44.817	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	GLY	0	-0.032	-0.017	45.750	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.932	-0.983	46.816	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.065	-0.023	44.961	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.891	0.941	46.839	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.008	0.001	43.276	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	MET	0	0.006	0.019	44.993	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.003	0.002	39.783	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	SER	0	0.008	0.007	39.308	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.050	0.008	39.936	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.886	-0.953	38.618	0.008	0.008	0.000	0.000	0.000	0.000
197	A	197	TYR	0	-0.059	-0.047	33.286	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.026	0.019	34.853	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.846	0.921	35.676	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.858	-0.928	31.325	0.008	0.008	0.000	0.000	0.000	0.000
201	A	201	PHE	0	0.015	0.002	31.075	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	CYS	0	-0.013	-0.021	30.955	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.754	0.884	30.797	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.075	-0.025	25.445	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.061	0.040	27.994	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	GLY	0	-0.041	-0.025	30.661	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.027	-0.032	33.118	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	GLY	0	-0.055	-0.016	33.549	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.844	-0.914	29.244	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.015	0.009	30.987	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.025	-0.008	31.448	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.007	-0.006	32.906	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.034	-0.018	34.252	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	HIS	0	-0.008	0.005	33.661	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.019	-0.002	37.775	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.100	0.033	40.894	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.027	-0.021	43.120	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.031	-0.008	44.958	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	TYR	0	0.009	0.003	39.498	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	PRO	0	-0.001	-0.008	36.260	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.035	0.005	36.494	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.834	0.899	30.300	0.003	0.003	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.009	-0.007	32.819	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.001	-0.017	28.526	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	PHE	0	0.043	0.011	28.402	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.966	-0.970	26.744	-0.019	-0.019	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.014	-0.016	25.157	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.004	0.000	22.064	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.026	0.006	24.093	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.006	0.007	25.903	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.865	0.957	19.801	0.005	0.005	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.014	0.017	20.537	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.984	1.006	21.990	0.024	0.024	0.000	0.000	0.000	0.000
234	A	234	VAL	0	-0.019	-0.012	23.120	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.817	-0.899	25.217	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	TYR	0	-0.036	-0.029	27.032	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.032	-0.012	30.112	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.049	-0.014	32.326	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.023	0.013	35.140	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	PRO	0	-0.025	-0.017	37.648	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.799	0.859	41.303	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.009	-0.012	44.130	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.871	-0.932	47.050	0.006	0.006	0.000	0.000	0.000	0.000
244	A	244	SER	0	-0.021	-0.025	50.733	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.994	-0.982	53.061	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:1:MET)