FMO DATABASE

FMODB ID: 52M1Z

Calculation Name: 2FWM-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FWM

Chain ID: X

ChEMBL ID:

UniProt ID: P15047

Base Structure: X-ray

Registration Date: 2023-09-20

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. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2269526.894696
FMO2-HF: Nuclear repulsion	2191333.616627
FMO2-HF: Total energy	-78193.278069
FMO2-MP2: Total energy	-78420.238803

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(X:1:MET)

Summations of interaction energy for fragment #1(X: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.
-7.248	-0.829	8.93	-4.053	-11.298	-0.01

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.049 / q_NPA : -0.047

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	X	3	PHE	0	-0.032	-0.031	2.301	-3.143	-1.145	1.713	-1.097	-2.615	0.000
4	X	4	SER	0	-0.002	-0.020	5.769	0.313	0.313	0.000	0.000	0.000	0.000
5	X	5	GLY	0	-0.040	-0.015	9.072	-0.155	-0.155	0.000	0.000	0.000	0.000
6	X	6	LYS	1	0.846	0.932	7.522	0.432	0.432	0.000	0.000	0.000	0.000
7	X	7	ASN	0	-0.021	-0.016	10.761	0.154	0.154	0.000	0.000	0.000	0.000
8	X	8	VAL	0	-0.012	-0.015	8.713	-0.002	-0.002	0.000	0.000	0.000	0.000
9	X	9	TRP	0	0.028	0.009	12.188	-0.046	-0.046	0.000	0.000	0.000	0.000
10	X	10	VAL	0	0.006	-0.002	12.078	0.083	0.083	0.000	0.000	0.000	0.000
11	X	11	THR	0	0.032	0.016	15.077	-0.063	-0.063	0.000	0.000	0.000	0.000
12	X	12	GLY	0	-0.013	-0.017	17.637	0.051	0.051	0.000	0.000	0.000	0.000
13	X	13	ALA	0	-0.031	-0.006	16.932	0.022	0.022	0.000	0.000	0.000	0.000
14	X	14	GLY	0	0.041	0.020	17.982	0.005	0.005	0.000	0.000	0.000	0.000
15	X	15	LYS	1	0.819	0.894	19.834	-0.431	-0.431	0.000	0.000	0.000	0.000
16	X	16	GLY	0	0.012	0.003	18.388	0.041	0.041	0.000	0.000	0.000	0.000
17	X	17	ILE	0	0.031	0.007	13.597	0.043	0.043	0.000	0.000	0.000	0.000
18	X	18	GLY	0	0.064	0.049	13.791	0.151	0.151	0.000	0.000	0.000	0.000
19	X	19	TYR	0	-0.013	0.007	14.408	0.095	0.095	0.000	0.000	0.000	0.000
20	X	20	ALA	0	0.020	0.003	12.237	0.049	0.049	0.000	0.000	0.000	0.000
21	X	21	THR	0	-0.029	-0.040	9.390	0.232	0.232	0.000	0.000	0.000	0.000
22	X	22	ALA	0	-0.019	-0.005	9.655	0.231	0.231	0.000	0.000	0.000	0.000
23	X	23	LEU	0	0.035	0.013	11.072	0.022	0.022	0.000	0.000	0.000	0.000
24	X	24	ALA	0	-0.019	-0.004	6.275	0.079	0.079	0.000	0.000	0.000	0.000
25	X	25	PHE	0	0.001	-0.013	5.771	0.740	0.740	0.000	0.000	0.000	0.000
26	X	26	VAL	0	-0.007	0.010	7.159	-0.015	-0.015	0.000	0.000	0.000	0.000
27	X	27	GLU	-1	-0.927	-0.968	7.099	0.843	0.843	0.000	0.000	0.000	0.000
28	X	28	ALA	0	-0.057	-0.017	3.548	0.051	0.573	0.032	-0.200	-0.354	0.001
29	X	29	GLY	0	0.018	0.001	5.224	-0.941	-0.957	-0.001	-0.005	0.022	0.000
30	X	30	ALA	0	-0.020	-0.003	7.537	-0.325	-0.325	0.000	0.000	0.000	0.000
31	X	31	LYS	1	0.925	0.957	9.231	-0.310	-0.310	0.000	0.000	0.000	0.000
32	X	32	VAL	0	-0.019	-0.005	10.354	-0.008	-0.008	0.000	0.000	0.000	0.000
33	X	33	THR	0	-0.055	-0.020	12.930	-0.110	-0.110	0.000	0.000	0.000	0.000
34	X	34	GLY	0	0.002	-0.006	15.828	0.071	0.071	0.000	0.000	0.000	0.000
35	X	35	PHE	0	0.014	-0.002	17.329	-0.055	-0.055	0.000	0.000	0.000	0.000
36	X	36	ASP	-1	-0.792	-0.902	20.381	0.453	0.453	0.000	0.000	0.000	0.000
37	X	37	GLN	0	-0.043	-0.029	23.075	-0.017	-0.017	0.000	0.000	0.000	0.000
38	X	38	ALA	0	0.001	0.001	26.029	-0.024	-0.024	0.000	0.000	0.000	0.000
39	X	39	PHE	0	-0.036	-0.016	20.246	0.031	0.031	0.000	0.000	0.000	0.000
40	X	40	THR	0	-0.012	-0.020	25.138	-0.024	-0.024	0.000	0.000	0.000	0.000
41	X	41	GLN	0	-0.067	-0.017	20.757	-0.004	-0.004	0.000	0.000	0.000	0.000
42	X	42	GLU	-1	-0.873	-0.939	25.844	0.193	0.193	0.000	0.000	0.000	0.000
43	X	43	GLN	0	-0.040	-0.022	21.943	-0.015	-0.015	0.000	0.000	0.000	0.000
44	X	44	TYR	0	0.020	0.005	18.859	0.004	0.004	0.000	0.000	0.000	0.000
45	X	45	PRO	0	-0.004	0.005	14.756	-0.036	-0.036	0.000	0.000	0.000	0.000
46	X	46	PHE	0	0.026	0.008	14.209	0.041	0.041	0.000	0.000	0.000	0.000
47	X	47	ALA	0	0.017	0.012	16.141	-0.052	-0.052	0.000	0.000	0.000	0.000
48	X	48	THR	0	-0.014	-0.001	18.678	0.035	0.035	0.000	0.000	0.000	0.000
49	X	49	GLU	-1	-0.793	-0.879	21.024	0.213	0.213	0.000	0.000	0.000	0.000
50	X	50	VAL	0	-0.037	-0.026	23.062	0.023	0.023	0.000	0.000	0.000	0.000
51	X	51	MET	0	0.002	0.006	22.289	-0.022	-0.022	0.000	0.000	0.000	0.000
52	X	52	ASP	-1	-0.838	-0.906	24.884	0.276	0.276	0.000	0.000	0.000	0.000
53	X	53	VAL	0	-0.010	0.005	22.531	-0.012	-0.012	0.000	0.000	0.000	0.000
54	X	54	ALA	0	0.010	0.008	25.903	-0.010	-0.010	0.000	0.000	0.000	0.000
55	X	55	ASP	-1	-0.836	-0.902	29.179	0.160	0.160	0.000	0.000	0.000	0.000
56	X	56	ALA	0	0.034	0.003	29.984	0.007	0.007	0.000	0.000	0.000	0.000
57	X	57	ALA	0	0.008	0.010	30.825	-0.002	-0.002	0.000	0.000	0.000	0.000
58	X	58	GLN	0	-0.019	-0.007	28.807	0.010	0.010	0.000	0.000	0.000	0.000
59	X	59	VAL	0	-0.004	-0.022	25.202	0.007	0.007	0.000	0.000	0.000	0.000
60	X	60	ALA	0	-0.005	0.002	26.869	0.005	0.005	0.000	0.000	0.000	0.000
61	X	61	GLN	0	-0.047	-0.026	28.738	-0.007	-0.007	0.000	0.000	0.000	0.000
62	X	62	VAL	0	0.013	0.016	23.996	-0.004	-0.004	0.000	0.000	0.000	0.000
63	X	63	CYS	0	-0.021	-0.016	23.802	0.014	0.014	0.000	0.000	0.000	0.000
64	X	64	GLN	0	-0.054	-0.045	24.805	-0.013	-0.013	0.000	0.000	0.000	0.000
65	X	65	ARG	1	0.795	0.894	24.737	-0.214	-0.214	0.000	0.000	0.000	0.000
66	X	66	LEU	0	0.017	0.009	21.052	-0.004	-0.004	0.000	0.000	0.000	0.000
67	X	67	LEU	0	-0.080	-0.049	21.561	-0.002	-0.002	0.000	0.000	0.000	0.000
68	X	68	ALA	0	-0.067	-0.019	23.960	-0.018	-0.018	0.000	0.000	0.000	0.000
69	X	69	GLU	-1	-0.881	-0.945	23.734	0.158	0.158	0.000	0.000	0.000	0.000
70	X	70	THR	0	-0.074	-0.042	18.328	0.006	0.006	0.000	0.000	0.000	0.000
71	X	71	GLU	-1	-0.944	-0.960	19.225	0.012	0.012	0.000	0.000	0.000	0.000
72	X	72	ARG	1	0.833	0.891	13.935	-0.036	-0.036	0.000	0.000	0.000	0.000
73	X	73	LEU	0	-0.016	0.000	14.690	0.026	0.026	0.000	0.000	0.000	0.000
74	X	74	ASP	-1	-0.795	-0.864	10.981	0.079	0.079	0.000	0.000	0.000	0.000
75	X	75	ALA	0	0.015	0.004	9.892	0.024	0.024	0.000	0.000	0.000	0.000
76	X	76	LEU	0	0.008	0.020	11.910	-0.007	-0.007	0.000	0.000	0.000	0.000
77	X	77	VAL	0	0.010	-0.001	10.992	0.038	0.038	0.000	0.000	0.000	0.000
78	X	78	ASN	0	-0.023	-0.013	14.079	-0.072	-0.072	0.000	0.000	0.000	0.000
79	X	79	ALA	0	0.028	0.003	14.783	0.007	0.007	0.000	0.000	0.000	0.000
80	X	80	ALA	0	-0.017	0.010	16.893	-0.032	-0.032	0.000	0.000	0.000	0.000
81	X	81	GLY	0	-0.002	-0.022	20.643	0.004	0.004	0.000	0.000	0.000	0.000
82	X	82	ILE	0	-0.043	-0.010	23.297	0.001	0.001	0.000	0.000	0.000	0.000
83	X	83	LEU	0	0.004	0.003	25.970	-0.001	-0.001	0.000	0.000	0.000	0.000
84	X	84	ARG	1	0.864	0.926	27.658	-0.227	-0.227	0.000	0.000	0.000	0.000
85	X	85	MET	0	-0.025	-0.019	30.282	0.008	0.008	0.000	0.000	0.000	0.000
86	X	86	GLY	0	0.045	0.023	33.259	-0.007	-0.007	0.000	0.000	0.000	0.000
87	X	87	ALA	0	0.027	0.023	36.160	0.005	0.005	0.000	0.000	0.000	0.000
88	X	88	THR	0	0.008	-0.012	37.473	0.005	0.005	0.000	0.000	0.000	0.000
89	X	89	ASP	-1	-0.915	-0.952	38.712	0.110	0.110	0.000	0.000	0.000	0.000
90	X	90	GLN	0	-0.047	-0.024	40.771	0.000	0.000	0.000	0.000	0.000	0.000
91	X	91	LEU	0	-0.036	0.002	34.485	0.002	0.002	0.000	0.000	0.000	0.000
92	X	92	SER	0	0.004	-0.026	38.323	-0.007	-0.007	0.000	0.000	0.000	0.000
93	X	93	LYS	1	0.994	0.963	38.322	-0.098	-0.098	0.000	0.000	0.000	0.000
94	X	94	GLU	-1	-0.852	-0.905	37.349	0.151	0.151	0.000	0.000	0.000	0.000
95	X	95	ASP	-1	-0.774	-0.861	34.689	0.178	0.178	0.000	0.000	0.000	0.000
96	X	96	TRP	0	-0.003	0.016	33.595	0.015	0.015	0.000	0.000	0.000	0.000
97	X	97	GLN	0	0.008	-0.004	33.555	0.013	0.013	0.000	0.000	0.000	0.000
98	X	98	GLN	0	0.006	0.000	32.064	0.021	0.021	0.000	0.000	0.000	0.000
99	X	99	THR	0	-0.044	-0.042	28.959	0.020	0.020	0.000	0.000	0.000	0.000
100	X	100	PHE	0	0.004	-0.014	28.599	0.020	0.020	0.000	0.000	0.000	0.000
101	X	101	ALA	0	0.006	0.019	29.204	0.009	0.009	0.000	0.000	0.000	0.000
102	X	102	VAL	0	0.021	0.007	25.033	0.011	0.011	0.000	0.000	0.000	0.000
103	X	103	ASN	0	-0.063	-0.035	24.328	0.048	0.048	0.000	0.000	0.000	0.000
104	X	104	VAL	0	-0.020	-0.010	24.248	0.015	0.015	0.000	0.000	0.000	0.000
105	X	105	GLY	0	0.021	0.010	26.238	0.001	0.001	0.000	0.000	0.000	0.000
106	X	106	GLY	0	0.041	0.012	24.969	-0.003	-0.003	0.000	0.000	0.000	0.000
107	X	107	ALA	0	0.009	0.004	21.687	0.008	0.008	0.000	0.000	0.000	0.000
108	X	108	PHE	0	0.000	-0.003	23.009	-0.006	-0.006	0.000	0.000	0.000	0.000
109	X	109	ASN	0	-0.035	-0.026	26.087	-0.025	-0.025	0.000	0.000	0.000	0.000
110	X	110	LEU	0	0.042	0.012	20.576	-0.010	-0.010	0.000	0.000	0.000	0.000
111	X	111	PHE	0	-0.011	0.004	18.963	-0.003	-0.003	0.000	0.000	0.000	0.000
112	X	112	GLN	0	-0.008	-0.004	23.500	-0.028	-0.028	0.000	0.000	0.000	0.000
113	X	113	GLN	0	0.000	0.017	24.730	-0.026	-0.026	0.000	0.000	0.000	0.000
114	X	114	THR	0	-0.010	-0.017	20.161	-0.005	-0.005	0.000	0.000	0.000	0.000
115	X	115	MET	0	-0.025	0.001	22.219	-0.008	-0.008	0.000	0.000	0.000	0.000
116	X	116	ASN	0	0.042	0.016	23.398	-0.020	-0.020	0.000	0.000	0.000	0.000
117	X	117	GLN	0	0.024	0.034	20.102	-0.032	-0.032	0.000	0.000	0.000	0.000
118	X	118	PHE	0	0.021	-0.005	15.800	-0.025	-0.025	0.000	0.000	0.000	0.000
119	X	119	ARG	1	0.879	0.916	20.751	-0.140	-0.140	0.000	0.000	0.000	0.000
120	X	120	ARG	1	0.819	0.913	23.653	-0.119	-0.119	0.000	0.000	0.000	0.000
121	X	121	GLN	0	-0.023	-0.024	16.640	-0.026	-0.026	0.000	0.000	0.000	0.000
122	X	122	ARG	1	0.852	0.940	19.694	-0.034	-0.034	0.000	0.000	0.000	0.000
123	X	123	GLY	0	0.092	0.055	16.297	-0.043	-0.043	0.000	0.000	0.000	0.000
124	X	124	GLY	0	0.006	0.007	13.031	0.031	0.031	0.000	0.000	0.000	0.000
125	X	125	ALA	0	-0.025	-0.009	10.293	-0.034	-0.034	0.000	0.000	0.000	0.000
126	X	126	ILE	0	0.029	0.011	12.254	0.040	0.040	0.000	0.000	0.000	0.000
127	X	127	VAL	0	-0.016	0.006	9.583	-0.013	-0.013	0.000	0.000	0.000	0.000
128	X	128	THR	0	0.017	0.003	13.047	-0.041	-0.041	0.000	0.000	0.000	0.000
129	X	129	VAL	0	0.005	0.010	14.339	0.005	0.005	0.000	0.000	0.000	0.000
130	X	130	ALA	0	0.059	0.030	16.720	-0.067	-0.067	0.000	0.000	0.000	0.000
131	X	131	SER	0	-0.024	-0.030	19.658	0.002	0.002	0.000	0.000	0.000	0.000
132	X	132	ASP	-1	-0.757	-0.870	20.785	0.295	0.295	0.000	0.000	0.000	0.000
133	X	133	ALA	0	0.004	-0.001	22.292	-0.031	-0.031	0.000	0.000	0.000	0.000
134	X	134	ALA	0	-0.060	-0.014	22.729	-0.021	-0.021	0.000	0.000	0.000	0.000
135	X	135	HIS	1	0.733	0.852	19.322	-0.324	-0.324	0.000	0.000	0.000	0.000
136	X	136	THR	0	0.019	0.012	24.608	-0.023	-0.023	0.000	0.000	0.000	0.000
137	X	137	PRO	0	0.019	0.014	27.718	0.013	0.013	0.000	0.000	0.000	0.000
138	X	138	ARG	1	0.842	0.898	24.264	-0.282	-0.282	0.000	0.000	0.000	0.000
139	X	139	ILE	0	0.062	0.020	30.214	-0.001	-0.001	0.000	0.000	0.000	0.000
140	X	140	GLY	0	-0.004	0.009	32.364	0.008	0.008	0.000	0.000	0.000	0.000
141	X	141	MET	0	-0.012	-0.007	25.906	0.004	0.004	0.000	0.000	0.000	0.000
142	X	142	SER	0	0.011	0.003	30.113	0.014	0.014	0.000	0.000	0.000	0.000
143	X	143	ALA	0	0.048	0.023	31.396	0.005	0.005	0.000	0.000	0.000	0.000
144	X	144	TYR	0	0.008	0.015	22.292	0.009	0.009	0.000	0.000	0.000	0.000
145	X	145	GLY	0	0.070	0.032	26.462	0.017	0.017	0.000	0.000	0.000	0.000
146	X	146	ALA	0	0.003	0.001	26.901	0.007	0.007	0.000	0.000	0.000	0.000
147	X	147	SER	0	-0.042	-0.021	27.372	0.007	0.007	0.000	0.000	0.000	0.000
148	X	148	LYS	1	0.874	0.932	20.488	-0.420	-0.420	0.000	0.000	0.000	0.000
149	X	149	ALA	0	0.010	0.007	23.112	0.018	0.018	0.000	0.000	0.000	0.000
150	X	150	ALA	0	-0.024	-0.009	25.066	-0.004	-0.004	0.000	0.000	0.000	0.000
151	X	151	LEU	0	-0.034	-0.006	20.310	-0.004	-0.004	0.000	0.000	0.000	0.000
152	X	152	LYS	1	0.885	0.935	19.853	-0.274	-0.274	0.000	0.000	0.000	0.000
153	X	153	SER	0	-0.015	-0.008	21.637	-0.007	-0.007	0.000	0.000	0.000	0.000
154	X	154	LEU	0	0.020	0.025	24.046	-0.013	-0.013	0.000	0.000	0.000	0.000
155	X	155	ALA	0	0.016	0.001	18.577	-0.009	-0.009	0.000	0.000	0.000	0.000
156	X	156	LEU	0	-0.010	0.002	18.209	-0.002	-0.002	0.000	0.000	0.000	0.000
157	X	157	SER	0	-0.035	-0.023	20.827	-0.029	-0.029	0.000	0.000	0.000	0.000
158	X	158	VAL	0	0.005	-0.010	20.503	-0.018	-0.018	0.000	0.000	0.000	0.000
159	X	159	GLY	0	0.030	-0.018	19.102	-0.008	-0.008	0.000	0.000	0.000	0.000
160	X	160	LEU	0	-0.036	-0.015	19.750	-0.025	-0.025	0.000	0.000	0.000	0.000
161	X	161	GLU	-1	-0.892	-0.944	22.650	0.114	0.114	0.000	0.000	0.000	0.000
162	X	162	LEU	0	-0.030	-0.021	19.571	-0.017	-0.017	0.000	0.000	0.000	0.000
163	X	163	ALA	0	0.035	0.030	19.022	-0.015	-0.015	0.000	0.000	0.000	0.000
164	X	164	GLY	0	-0.020	-0.009	20.091	-0.025	-0.025	0.000	0.000	0.000	0.000
165	X	165	SER	0	-0.088	-0.043	21.095	-0.013	-0.013	0.000	0.000	0.000	0.000
166	X	166	GLY	0	0.026	0.012	18.008	-0.002	-0.002	0.000	0.000	0.000	0.000
167	X	167	VAL	0	-0.045	-0.014	15.414	-0.012	-0.012	0.000	0.000	0.000	0.000
168	X	168	ARG	1	0.809	0.914	7.627	-0.130	-0.130	0.000	0.000	0.000	0.000
169	X	169	CYS	0	-0.038	0.008	13.002	0.103	0.103	0.000	0.000	0.000	0.000
170	X	170	ASN	0	-0.009	-0.023	10.961	-0.107	-0.107	0.000	0.000	0.000	0.000
171	X	171	VAL	0	-0.037	-0.024	13.831	0.031	0.031	0.000	0.000	0.000	0.000
172	X	172	VAL	0	0.038	0.022	11.040	0.043	0.043	0.000	0.000	0.000	0.000
173	X	173	SER	0	-0.022	-0.051	14.203	-0.062	-0.062	0.000	0.000	0.000	0.000
174	X	174	PRO	0	-0.006	0.005	15.473	-0.028	-0.028	0.000	0.000	0.000	0.000
175	X	175	GLY	0	0.061	0.038	17.496	-0.061	-0.061	0.000	0.000	0.000	0.000
176	X	176	SER	0	-0.012	-0.006	19.971	0.022	0.022	0.000	0.000	0.000	0.000
177	X	177	THR	0	0.031	0.026	18.772	-0.001	-0.001	0.000	0.000	0.000	0.000
178	X	214	ARG	1	0.945	0.958	16.087	-0.453	-0.453	0.000	0.000	0.000	0.000
179	X	215	PRO	0	0.004	-0.009	14.255	0.085	0.085	0.000	0.000	0.000	0.000
180	X	216	GLN	0	0.078	0.031	9.471	0.029	0.029	0.000	0.000	0.000	0.000
181	X	217	GLU	-1	-0.836	-0.887	9.415	1.307	1.307	0.000	0.000	0.000	0.000
182	X	218	ILE	0	-0.051	-0.022	9.896	0.182	0.182	0.000	0.000	0.000	0.000
183	X	219	ALA	0	0.026	0.026	8.764	0.159	0.159	0.000	0.000	0.000	0.000
184	X	220	ASN	0	-0.004	-0.020	5.553	0.659	0.758	-0.001	-0.007	-0.091	0.000
185	X	221	THR	0	-0.040	-0.025	5.107	1.153	1.372	0.000	-0.021	-0.199	0.000
186	X	222	ILE	0	-0.023	-0.020	7.245	-0.150	-0.150	0.000	0.000	0.000	0.000
187	X	223	LEU	0	0.007	0.006	2.772	-1.795	-0.936	1.953	-0.704	-2.109	0.001
188	X	224	PHE	0	0.014	0.005	2.411	-1.275	0.529	1.275	-0.892	-2.187	-0.002
189	X	225	LEU	0	-0.015	0.001	3.490	-1.230	-1.406	0.004	0.327	-0.155	0.000
190	X	226	ALA	0	0.029	0.014	6.359	-0.548	-0.548	0.000	0.000	0.000	0.000
191	X	227	SER	0	-0.005	-0.009	2.483	-3.296	-2.576	2.789	-1.206	-2.302	-0.009
192	X	228	ASP	-1	-0.828	-0.907	4.373	-0.878	-0.746	-0.001	-0.026	-0.105	0.000
193	X	229	LEU	0	-0.001	0.000	2.514	-0.340	-0.082	1.167	-0.222	-1.203	-0.001
194	X	230	ALA	0	-0.021	0.002	5.362	0.262	0.262	0.000	0.000	0.000	0.000
195	X	231	SER	0	-0.022	-0.024	6.983	0.243	0.243	0.000	0.000	0.000	0.000
196	X	232	HIS	0	-0.010	-0.005	9.903	0.122	0.122	0.000	0.000	0.000	0.000
197	X	233	ILE	0	-0.045	-0.010	8.062	0.038	0.038	0.000	0.000	0.000	0.000
198	X	234	THR	0	0.032	0.015	11.525	0.087	0.087	0.000	0.000	0.000	0.000
199	X	235	LEU	0	-0.016	-0.005	14.234	-0.026	-0.026	0.000	0.000	0.000	0.000
200	X	236	GLN	0	0.032	0.024	13.278	-0.003	-0.003	0.000	0.000	0.000	0.000
201	X	237	ASP	-1	-0.773	-0.870	14.645	0.471	0.471	0.000	0.000	0.000	0.000
202	X	238	ILE	0	0.014	0.024	9.440	-0.054	-0.054	0.000	0.000	0.000	0.000
203	X	239	VAL	0	-0.006	-0.001	13.673	0.066	0.066	0.000	0.000	0.000	0.000
204	X	240	VAL	0	-0.012	-0.007	12.517	0.002	0.002	0.000	0.000	0.000	0.000
205	X	241	ASP	-1	-0.777	-0.912	15.776	0.340	0.340	0.000	0.000	0.000	0.000
206	X	242	GLY	0	-0.024	0.003	18.428	-0.035	-0.035	0.000	0.000	0.000	0.000
207	X	243	GLY	0	0.028	0.017	20.043	-0.032	-0.032	0.000	0.000	0.000	0.000
208	X	244	SER	0	-0.031	-0.018	21.500	-0.035	-0.035	0.000	0.000	0.000	0.000
209	X	245	THR	0	-0.071	-0.043	21.800	-0.019	-0.019	0.000	0.000	0.000	0.000
210	X	246	LEU	0	-0.028	-0.011	24.355	-0.016	-0.016	0.000	0.000	0.000	0.000
211	X	247	GLY	0	0.027	0.029	21.519	-0.017	-0.017	0.000	0.000	0.000	0.000
212	X	248	ALA	0	-0.028	0.002	22.268	0.033	0.033	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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