FMO DATABASE

FMODB ID: K9YQ3

Calculation Name: 4WCZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WCZ

Chain ID: A

ChEMBL ID:

UniProt ID: A4XEF6

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	249
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2905902.342127
FMO2-HF: Nuclear repulsion	2812296.307604
FMO2-HF: Total energy	-93606.034523
FMO2-MP2: Total energy	-93877.850965

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.
-9.072	-0.604	2.875	-4.142	-7.2	-0.017

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 : 0.016 / q_NPA : 0.003

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	LEU	0	0.004	0.010	2.249	-0.912	1.973	0.560	-1.466	-1.979	0.002
4	A	4	ARG	1	0.780	0.877	2.406	-0.116	2.828	2.017	-1.884	-3.078	-0.014
5	A	5	LEU	0	0.026	0.007	4.120	0.223	0.400	0.002	-0.045	-0.135	0.000
6	A	6	GLU	-1	-0.839	-0.894	7.472	-0.602	-0.602	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.867	0.900	9.849	0.078	0.078	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.842	-0.903	13.447	-0.197	-0.197	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.027	0.010	16.160	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.029	0.021	19.327	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.008	0.004	16.305	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.022	0.008	13.245	0.027	0.027	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.806	0.883	10.851	0.525	0.525	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.011	0.017	8.029	-0.132	-0.132	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.031	-0.020	6.909	0.149	0.149	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.011	0.001	6.413	-0.979	-0.979	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.797	-0.886	4.758	-2.464	-2.217	-0.001	-0.021	-0.224	0.000
18	A	18	ARG	1	0.856	0.893	6.279	1.120	1.120	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.071	0.035	8.715	0.297	0.297	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.861	-0.921	11.098	-0.382	-0.382	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.810	0.901	11.662	0.526	0.526	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.848	0.905	13.704	0.486	0.486	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.025	0.009	10.417	-0.184	-0.184	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.007	0.003	11.581	-0.070	-0.070	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.059	-0.001	8.943	-0.222	-0.222	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.025	-0.039	6.179	0.320	0.320	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.028	-0.031	8.367	-0.242	-0.242	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.808	-0.894	3.020	-5.274	-4.279	0.172	-0.483	-0.684	-0.005
29	A	29	MET	0	-0.052	0.015	4.409	-0.181	-0.036	-0.001	-0.006	-0.137	0.000
30	A	30	TRP	0	0.002	-0.009	5.855	0.177	0.177	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.032	-0.023	7.852	0.171	0.171	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.837	0.907	2.916	0.764	1.839	0.126	-0.237	-0.963	0.000
33	A	33	LEU	0	-0.003	0.007	6.525	0.206	0.206	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.005	-0.020	9.293	0.141	0.141	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.880	-0.912	6.441	-0.840	-0.840	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.026	-0.006	5.107	0.183	0.183	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.000	0.008	9.207	0.145	0.145	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.005	-0.003	12.786	0.106	0.106	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.897	-0.956	7.833	-0.138	-0.138	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.022	-0.010	12.244	0.072	0.072	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.009	-0.007	13.782	0.057	0.057	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.001	0.012	16.105	0.034	0.034	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.818	-0.894	16.593	-0.092	-0.092	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.885	-0.942	18.654	-0.133	-0.133	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.058	-0.017	20.368	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.038	-0.001	16.366	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.779	0.874	20.068	0.180	0.180	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.018	-0.001	19.519	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.011	0.000	12.657	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.007	0.002	14.766	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.008	-0.001	12.426	-0.115	-0.115	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.835	0.907	12.232	0.793	0.793	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.023	-0.021	11.072	-0.337	-0.337	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.016	-0.016	7.632	0.172	0.172	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.086	-0.050	8.781	0.346	0.346	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.087	0.062	12.405	0.134	0.134	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.010	0.007	15.020	-0.068	-0.068	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.064	-0.048	16.203	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.002	0.027	14.862	-0.128	-0.128	0.000	0.000	0.000	0.000
60	A	60	CYS	0	-0.008	0.001	12.487	-0.127	-0.127	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.028	-0.012	14.717	0.117	0.117	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.012	-0.002	15.174	0.092	0.092	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.024	0.009	13.727	-0.120	-0.120	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.794	-0.875	11.225	-0.577	-0.577	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.019	0.001	13.462	0.062	0.062	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.007	0.004	14.374	0.058	0.058	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.829	-0.912	10.162	-0.768	-0.768	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.008	0.001	14.062	0.050	0.050	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.033	-0.031	17.120	0.041	0.041	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.034	-0.011	16.125	0.032	0.032	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.025	-0.017	14.399	0.058	0.058	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.827	0.902	18.389	0.130	0.130	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.834	-0.892	21.490	-0.128	-0.128	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.858	-0.912	19.308	-0.138	-0.138	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.016	-0.014	20.389	-0.029	-0.029	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.013	0.003	19.702	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	77	PHE	0	0.019	0.002	12.883	-0.037	-0.037	0.000	0.000	0.000	0.000
78	A	78	HIS	0	-0.037	-0.026	16.644	-0.083	-0.083	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.012	0.005	18.852	-0.034	-0.034	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.037	0.015	14.779	-0.028	-0.028	0.000	0.000	0.000	0.000
81	A	81	ASN	0	0.011	-0.009	13.369	-0.128	-0.128	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.011	0.007	15.158	-0.038	-0.038	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.030	-0.020	17.113	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.004	0.007	11.914	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.003	0.006	13.968	-0.047	-0.047	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.062	-0.050	15.233	0.016	0.016	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.838	0.898	13.160	0.524	0.524	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.007	0.004	12.557	0.010	0.010	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.066	-0.060	14.440	-0.057	-0.057	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.043	-0.023	17.598	0.042	0.042	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.779	-0.873	15.898	-0.438	-0.438	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.007	0.007	14.492	0.011	0.011	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.007	-0.001	17.165	0.037	0.037	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.737	0.857	20.234	0.376	0.376	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.004	0.019	15.822	0.026	0.026	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.812	0.881	19.541	0.228	0.228	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.020	0.013	20.088	0.028	0.028	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.011	-0.005	21.037	-0.030	-0.030	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.011	-0.020	17.463	-0.033	-0.033	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.009	-0.009	18.344	0.034	0.034	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.022	0.015	17.440	-0.065	-0.065	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.051	0.000	17.069	0.074	0.074	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.040	-0.031	17.075	-0.087	-0.087	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.814	-0.926	17.226	-0.566	-0.566	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.023	0.004	19.764	0.030	0.030	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.824	-0.877	19.164	-0.444	-0.444	0.000	0.000	0.000	0.000
107	A	107	CYS	0	0.027	0.031	18.107	-0.096	-0.096	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.033	-0.011	18.492	0.064	0.064	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.008	-0.014	18.329	-0.052	-0.052	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.036	0.020	16.217	0.015	0.015	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.065	0.024	15.487	-0.047	-0.047	0.000	0.000	0.000	0.000
112	A	112	CYS	0	-0.019	-0.028	16.397	0.016	0.016	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.026	0.026	18.674	0.031	0.031	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.051	0.033	12.292	0.029	0.029	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.005	-0.003	16.474	0.020	0.020	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.053	-0.024	19.011	0.046	0.046	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.011	-0.006	18.136	0.038	0.038	0.000	0.000	0.000	0.000
118	A	118	CYS	0	-0.025	0.013	17.750	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.794	-0.858	20.118	-0.340	-0.340	0.000	0.000	0.000	0.000
120	A	120	MET	0	-0.065	-0.016	22.548	0.041	0.041	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.743	0.830	21.683	0.353	0.353	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.002	0.002	21.780	0.040	0.040	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.022	-0.008	21.921	-0.046	-0.046	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.091	0.059	22.482	0.035	0.035	0.000	0.000	0.000	0.000
125	A	125	PRO	0	-0.019	-0.021	24.199	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.026	-0.007	23.112	0.012	0.012	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.054	-0.006	22.595	-0.019	-0.019	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.821	0.877	22.805	0.399	0.399	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.072	0.032	21.894	-0.044	-0.044	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.053	0.016	23.456	0.039	0.039	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.019	-0.006	22.978	-0.040	-0.040	0.000	0.000	0.000	0.000
132	A	132	THR	0	0.042	0.006	22.324	0.023	0.023	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.020	0.024	23.314	0.015	0.015	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.083	0.037	24.839	0.015	0.015	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.792	0.885	26.768	0.263	0.263	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.024	-0.010	22.378	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.004	0.012	26.637	0.007	0.007	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.030	-0.004	22.350	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.021	-0.024	25.479	0.007	0.007	0.000	0.000	0.000	0.000
140	A	140	TYR	0	-0.016	-0.018	20.695	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	141	PRO	0	0.044	0.021	20.430	0.033	0.033	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.021	0.009	23.733	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	HIS	0	0.043	0.020	21.514	0.036	0.036	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.742	-0.861	20.613	-0.475	-0.475	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.038	-0.030	23.691	0.008	0.008	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.752	0.870	27.139	0.251	0.251	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.029	0.020	22.245	0.011	0.011	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.008	0.012	26.195	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.054	-0.044	27.482	0.016	0.016	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.824	-0.910	28.693	-0.238	-0.238	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.004	0.020	25.727	0.007	0.007	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.016	-0.002	29.283	0.010	0.010	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.029	0.022	32.055	0.016	0.016	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.014	-0.015	33.731	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.051	-0.013	35.427	0.005	0.005	0.000	0.000	0.000	0.000
156	A	156	GLN	0	0.093	0.038	32.943	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.069	0.045	30.456	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.891	0.937	30.814	0.164	0.164	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.821	0.902	33.062	0.207	0.207	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.014	0.020	27.982	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	MET	0	-0.001	-0.001	27.174	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	162	PHE	0	-0.031	-0.028	29.267	0.004	0.004	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.016	-0.021	32.099	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.010	0.016	27.988	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.033	0.000	27.909	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.041	-0.023	24.623	-0.020	-0.020	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.027	-0.005	27.702	0.026	0.026	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.776	-0.886	27.386	-0.275	-0.275	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.071	0.042	26.616	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	ASN	0	-0.033	-0.024	27.936	0.009	0.009	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.765	-0.849	31.663	-0.196	-0.196	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.019	-0.021	27.238	0.006	0.006	0.000	0.000	0.000	0.000
173	A	173	HIS	0	0.038	0.020	29.361	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.805	0.880	30.698	0.201	0.201	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.121	-0.065	30.122	0.014	0.014	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.048	0.031	31.328	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.059	-0.029	25.422	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.010	-0.012	24.309	-0.035	-0.035	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.745	-0.844	26.072	-0.320	-0.320	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.032	-0.017	26.181	0.024	0.024	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.012	-0.001	26.688	-0.022	-0.022	0.000	0.000	0.000	0.000
182	A	182	GLY	0	-0.013	-0.017	26.211	0.021	0.021	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.883	-0.966	23.770	-0.322	-0.322	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.057	-0.055	20.819	-0.043	-0.043	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.745	-0.878	16.627	-0.544	-0.544	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.899	-0.911	20.811	-0.310	-0.310	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.011	-0.011	22.463	0.018	0.018	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.033	0.016	23.604	0.016	0.016	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.013	0.003	19.436	0.007	0.007	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.038	0.019	22.563	0.015	0.015	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.032	-0.015	25.285	0.007	0.007	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.011	-0.017	23.231	0.013	0.013	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.021	-0.006	22.968	0.008	0.008	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.055	-0.038	24.775	0.021	0.021	0.000	0.000	0.000	0.000
195	A	195	VAL	0	-0.032	-0.001	28.251	0.017	0.017	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.071	-0.055	29.032	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	SER	0	0.072	0.033	26.201	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	198	PHE	0	0.000	0.012	27.818	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.000	-0.024	30.367	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.002	-0.007	26.577	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	201	GLN	0	0.034	0.021	24.235	-0.023	-0.023	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.006	0.023	27.136	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	203	ILE	0	0.005	-0.007	30.519	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.848	0.925	21.294	0.382	0.382	0.000	0.000	0.000	0.000
205	A	205	SER	0	-0.013	-0.019	27.919	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	206	PHE	0	-0.053	-0.031	29.212	0.005	0.005	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.020	0.011	29.365	0.004	0.004	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.863	0.931	25.129	0.287	0.287	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.834	0.886	29.362	0.140	0.140	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.007	0.002	32.709	0.005	0.005	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.045	-0.013	28.478	0.003	0.003	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.850	-0.920	28.957	-0.249	-0.249	0.000	0.000	0.000	0.000
213	A	213	GLY	0	-0.031	-0.009	32.135	0.008	0.008	0.000	0.000	0.000	0.000
214	A	214	GLN	0	-0.090	-0.042	35.669	0.007	0.007	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.014	-0.012	37.638	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.011	-0.006	40.906	0.003	0.003	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.813	-0.868	40.943	-0.118	-0.118	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.758	-0.867	39.950	-0.109	-0.109	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.031	-0.029	42.240	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.896	-0.925	36.245	-0.107	-0.107	0.000	0.000	0.000	0.000
221	A	221	SER	0	0.008	-0.028	37.557	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	LEU	0	0.030	0.003	38.580	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.808	0.908	38.419	0.093	0.093	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.035	0.014	34.036	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	PHE	0	0.003	0.007	37.229	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	ALA	0	-0.001	-0.003	39.225	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.005	-0.017	36.947	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.004	-0.001	36.701	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	PHE	0	-0.071	-0.036	37.711	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.912	-0.947	39.381	-0.063	-0.063	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.029	0.029	36.185	0.005	0.005	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.030	-0.027	34.007	0.004	0.004	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.754	-0.853	31.531	-0.117	-0.117	0.000	0.000	0.000	0.000
234	A	234	PHE	0	0.045	0.033	34.911	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.869	0.933	38.480	0.065	0.065	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.716	-0.811	35.006	-0.069	-0.069	0.000	0.000	0.000	0.000
237	A	237	GLY	0	-0.001	-0.001	37.802	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	THR	0	-0.063	-0.054	38.740	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.007	0.007	41.744	0.003	0.003	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.048	0.022	38.900	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	PHE	0	-0.003	0.007	40.997	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.066	-0.033	43.362	0.003	0.003	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.850	-0.911	42.457	-0.050	-0.050	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.788	0.904	44.182	0.057	0.057	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.727	0.826	37.509	0.064	0.064	0.000	0.000	0.000	0.000
246	A	246	PRO	0	0.023	-0.006	35.537	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	PRO	0	-0.006	0.008	34.908	0.006	0.006	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.013	-0.013	31.122	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	249	PHE	0	-0.031	-0.004	28.606	-0.003	-0.003	0.000	0.000	0.000	0.000

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