FMO DATABASE

FMODB ID: LZZZ9

Calculation Name: 4FCU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FCU

Chain ID: A

ChEMBL ID:

UniProt ID: A3M4Z0

Base Structure: X-ray

Registration Date: 2023-06-21

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	253
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3307043.05091
FMO2-HF: Nuclear repulsion	3206868.548606
FMO2-HF: Total energy	-100174.502304
FMO2-MP2: Total energy	-100465.039207

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.
-30.426	-24.298	24.697	-13.075	-17.75	-0.102

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 : -0.062 / q_NPA : -0.025

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	HIS	1	0.809	0.870	2.368	-3.868	-3.202	6.366	-2.242	-4.790	0.009
4	A	4	ILE	0	-0.010	-0.006	5.174	0.324	0.380	-0.001	-0.004	-0.051	0.000
5	A	5	VAL	0	0.014	-0.002	8.917	0.092	0.092	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.009	0.010	11.547	0.015	0.015	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.022	-0.010	15.128	0.039	0.039	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.026	0.012	17.815	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.825	0.908	20.720	0.051	0.051	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.015	-0.009	23.908	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.002	0.005	26.861	0.002	0.002	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.016	-0.025	28.862	0.005	0.005	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.038	0.010	30.337	0.002	0.002	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.770	0.867	32.604	0.055	0.055	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.005	0.013	30.765	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.032	0.005	31.512	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.036	0.021	29.863	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.790	0.873	26.220	0.085	0.085	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.029	0.011	23.393	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.016	-0.006	24.494	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.037	-0.004	26.862	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.004	0.004	28.270	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.023	0.004	26.540	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.039	-0.020	28.796	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.916	-0.960	29.955	-0.083	-0.083	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.764	0.854	21.098	0.166	0.166	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.008	0.004	24.561	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	MET	0	-0.012	0.017	23.923	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.011	-0.003	18.647	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.007	0.009	19.512	-0.025	-0.025	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.796	0.872	19.968	0.113	0.113	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.021	0.000	17.431	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.008	-0.002	14.932	-0.039	-0.039	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.781	-0.877	15.818	-0.277	-0.277	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.026	-0.013	18.299	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.010	-0.015	13.102	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.856	0.913	13.095	0.220	0.220	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.849	0.949	14.143	0.228	0.228	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.071	-0.030	11.762	0.047	0.047	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.868	-0.943	11.286	-0.651	-0.651	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.010	0.013	8.352	0.027	0.027	0.000	0.000	0.000	0.000
42	A	42	PHE	0	-0.032	-0.025	5.891	0.120	0.120	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.840	-0.910	2.307	-13.248	-9.099	6.817	-4.779	-6.187	-0.052
44	A	44	ASP	-1	-0.874	-0.925	3.226	-1.496	-0.364	0.090	-0.481	-0.742	-0.004
45	A	45	LEU	0	0.011	0.003	5.361	0.031	0.027	-0.001	-0.001	0.006	0.000
46	A	46	CYS	0	-0.076	-0.014	8.785	0.150	0.150	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.025	0.005	11.016	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.015	0.007	14.418	0.035	0.035	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.016	-0.025	16.090	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.825	-0.913	19.773	-0.029	-0.029	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.770	-0.883	22.784	-0.039	-0.039	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.762	-0.877	21.811	-0.029	-0.029	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.842	0.931	24.267	0.037	0.037	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.038	-0.019	20.687	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.044	0.015	20.021	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.941	-0.970	20.681	-0.051	-0.051	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.003	-0.003	22.708	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	58	CYS	0	-0.018	-0.007	17.739	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.830	0.882	17.239	0.020	0.020	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.051	-0.013	18.908	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.861	-0.897	19.380	-0.154	-0.154	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.035	-0.020	17.089	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.062	-0.029	13.829	-0.035	-0.035	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.824	-0.899	10.480	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.021	-0.017	12.875	-0.028	-0.028	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.003	0.007	11.844	0.041	0.041	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.048	-0.019	14.991	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.032	-0.027	17.101	0.011	0.011	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.005	-0.036	19.621	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.007	-0.003	22.818	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.932	-0.968	25.561	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	HIS	0	-0.029	-0.005	22.642	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.004	-0.009	23.355	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.045	-0.023	21.332	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.034	0.000	19.676	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.015	-0.020	16.445	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.770	-0.891	16.500	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.887	0.942	17.557	0.085	0.085	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.005	-0.002	12.603	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.016	-0.021	12.440	0.014	0.014	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.876	-0.908	13.606	0.065	0.065	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.000	-0.007	10.498	0.045	0.045	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.014	0.002	9.113	0.090	0.090	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.884	0.951	9.910	0.086	0.086	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.058	-0.028	12.764	0.059	0.059	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.819	0.894	7.517	-0.155	-0.155	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.041	-0.002	8.198	0.351	0.351	0.000	0.000	0.000	0.000
88	A	88	TRP	0	-0.019	-0.019	4.487	-0.733	-0.235	0.009	-0.084	-0.423	0.000
89	A	89	ASP	-1	-0.840	-0.920	4.603	-0.600	-0.487	-0.001	-0.007	-0.105	0.000
90	A	90	ALA	0	-0.001	-0.004	6.222	-0.342	-0.342	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.920	-0.966	5.930	0.251	0.251	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.809	-0.873	1.885	-11.251	-12.237	11.413	-5.372	-5.054	-0.055
93	A	93	ILE	0	-0.051	-0.034	3.440	1.195	1.699	0.005	-0.105	-0.404	0.000
94	A	94	ILE	0	0.000	0.010	5.558	-0.790	-0.790	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.006	-0.007	8.236	0.210	0.210	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.044	-0.021	11.089	-0.038	-0.038	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.015	0.000	13.211	0.026	0.026	0.000	0.000	0.000	0.000
98	A	98	GLN	0	0.015	-0.006	15.525	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.043	0.025	18.812	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.837	-0.928	20.442	-0.111	-0.111	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.856	-0.940	20.576	-0.123	-0.123	0.000	0.000	0.000	0.000
102	A	102	PRO	0	-0.020	-0.023	21.095	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.005	0.003	22.796	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.005	0.011	16.883	0.007	0.007	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.030	0.017	19.675	-0.024	-0.024	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.060	0.027	16.203	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.055	-0.043	15.698	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.003	0.006	16.787	0.009	0.009	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.018	0.012	12.036	0.016	0.016	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.002	-0.014	11.173	-0.031	-0.031	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.018	-0.005	13.167	0.040	0.040	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.016	-0.009	13.247	0.043	0.043	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.048	0.040	9.295	0.028	0.028	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.847	0.890	10.989	0.049	0.049	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.044	-0.005	12.645	0.064	0.064	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.011	0.004	9.634	0.015	0.015	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.030	-0.007	8.724	0.080	0.080	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.867	-0.916	11.364	0.120	0.120	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.764	0.868	14.448	-0.078	-0.078	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.050	0.020	13.430	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.065	-0.046	14.458	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	CYS	0	-0.085	-0.018	15.704	-0.027	-0.027	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.044	0.000	13.068	0.041	0.041	0.000	0.000	0.000	0.000
124	A	124	MET	0	0.002	0.012	12.536	-0.031	-0.031	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.057	-0.037	14.013	0.028	0.028	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.022	-0.010	15.871	-0.024	-0.024	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.017	0.007	18.425	0.013	0.013	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.071	-0.038	21.086	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.760	-0.853	24.891	-0.079	-0.079	0.000	0.000	0.000	0.000
130	A	130	PRO	0	-0.003	-0.011	27.887	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.026	-0.005	31.525	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	HIS	0	0.023	-0.003	34.226	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.029	0.023	37.608	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.035	0.008	38.840	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.923	-0.969	40.758	-0.029	-0.029	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.950	-0.983	35.519	-0.047	-0.047	0.000	0.000	0.000	0.000
137	A	137	PHE	0	-0.001	-0.001	35.792	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	GLN	0	-0.033	-0.031	37.270	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.906	0.969	36.831	0.038	0.038	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.863	-0.930	35.907	-0.032	-0.032	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.015	-0.012	33.441	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.032	-0.003	31.747	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.012	0.013	27.462	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.815	0.915	29.484	0.029	0.029	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.021	-0.016	25.286	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.023	0.005	28.617	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	MET	0	0.046	0.023	26.021	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.036	0.026	25.082	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.917	0.943	27.076	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	GLN	0	-0.013	-0.014	24.478	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.016	-0.006	20.847	0.014	0.014	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.754	-0.853	20.801	0.042	0.042	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.025	-0.004	22.158	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.065	-0.033	24.076	0.004	0.004	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.036	-0.052	26.949	0.003	0.003	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.019	0.005	22.264	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.024	-0.045	28.078	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.855	0.914	29.527	0.036	0.036	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.007	0.010	33.773	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.016	-0.004	35.234	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.049	-0.002	31.345	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.051	0.010	33.662	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.030	-0.030	36.171	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.831	-0.923	39.857	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.915	0.953	42.711	0.005	0.005	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.883	-0.933	45.960	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.009	0.011	45.696	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.013	-0.007	45.611	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.931	0.960	47.496	0.011	0.011	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.880	0.927	48.574	0.014	0.014	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.882	-0.934	51.980	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.952	-0.981	50.588	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	173	PRO	0	-0.073	-0.027	46.397	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.012	-0.010	45.149	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.026	-0.004	37.634	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	HIS	0	0.020	0.019	36.660	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	THR	0	0.001	-0.025	37.233	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.045	-0.016	34.444	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.013	0.023	34.010	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	PHE	0	0.018	0.001	28.791	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.874	0.922	27.469	0.078	0.078	0.000	0.000	0.000	0.000
182	A	182	HIS	0	-0.026	-0.008	21.467	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.027	-0.008	22.425	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.024	0.022	21.699	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.031	-0.009	15.462	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.024	-0.035	15.616	0.035	0.035	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.024	0.018	10.576	-0.066	-0.066	0.000	0.000	0.000	0.000
188	A	188	TYR	0	-0.020	-0.029	10.691	0.104	0.104	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.907	0.951	7.915	-0.403	-0.403	0.000	0.000	0.000	0.000
190	A	190	VAL	0	0.008	-0.006	6.326	0.099	0.099	0.000	0.000	0.000	0.000
191	A	191	SER	0	0.013	0.000	8.797	0.113	0.113	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.001	0.009	11.062	0.030	0.030	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.007	-0.007	10.473	0.019	0.019	0.000	0.000	0.000	0.000
194	A	194	GLN	0	-0.018	0.010	10.283	0.007	0.007	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.820	-0.902	14.499	0.043	0.043	0.000	0.000	0.000	0.000
196	A	196	TYR	0	-0.007	0.006	16.654	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.030	-0.014	17.401	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.125	-0.072	19.374	0.009	0.009	0.000	0.000	0.000	0.000
199	A	199	TRP	0	-0.005	0.010	18.560	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.837	-0.910	23.756	0.013	0.013	0.000	0.000	0.000	0.000
201	A	201	MET	0	-0.038	-0.009	26.475	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.025	0.016	26.776	0.003	0.003	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.751	0.821	28.072	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.020	-0.003	29.463	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.770	-0.840	24.986	-0.021	-0.021	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.903	0.952	28.393	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.112	-0.056	31.362	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.698	-0.798	30.280	-0.022	-0.022	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.053	-0.008	29.751	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.005	-0.004	26.455	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.688	-0.808	21.086	-0.064	-0.064	0.000	0.000	0.000	0.000
212	A	212	GLN	0	0.065	0.028	21.008	0.005	0.005	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.031	-0.019	21.966	0.007	0.007	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.763	0.859	21.769	0.020	0.020	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.024	0.016	18.246	0.006	0.006	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.041	-0.019	21.009	0.007	0.007	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.798	-0.897	23.741	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.051	-0.018	22.265	0.008	0.008	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.010	0.002	22.715	0.005	0.005	0.000	0.000	0.000	0.000
220	A	220	HIS	0	0.014	0.029	16.112	0.005	0.005	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.809	0.902	18.613	-0.030	-0.030	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.034	0.013	17.664	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.032	0.016	16.509	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.040	-0.030	18.534	-0.019	-0.019	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.027	0.010	20.608	0.014	0.014	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.019	0.004	22.267	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.018	0.016	22.044	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.915	-0.950	19.644	-0.109	-0.109	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.001	-0.002	23.137	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	ASN	0	-0.007	-0.013	24.306	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.055	0.026	21.053	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.052	-0.021	23.754	0.011	0.011	0.000	0.000	0.000	0.000
233	A	233	PRO	0	-0.022	-0.007	26.009	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.032	0.036	25.735	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.040	-0.029	26.414	0.011	0.011	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.800	-0.862	27.839	-0.070	-0.070	0.000	0.000	0.000	0.000
237	A	237	THR	0	-0.055	-0.044	30.476	0.007	0.007	0.000	0.000	0.000	0.000
238	A	238	GLN	0	0.016	-0.020	33.231	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.056	0.032	35.216	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.771	-0.848	30.991	-0.074	-0.074	0.000	0.000	0.000	0.000
241	A	241	LEU	0	0.048	0.024	29.146	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.841	-0.901	32.342	-0.062	-0.062	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.817	0.901	30.449	0.080	0.080	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.015	-0.014	27.790	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	ASN	0	-0.020	-0.034	31.736	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	246	ASN	0	-0.085	-0.045	33.755	0.005	0.005	0.000	0.000	0.000	0.000
247	A	247	MET	0	-0.061	-0.006	30.956	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.025	0.014	32.453	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	VAL	0	0.048	0.048	29.757	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.837	-0.938	28.628	-0.105	-0.105	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.089	-0.044	27.385	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	252	PHE	0	-0.010	-0.007	24.721	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.932	-0.952	23.471	-0.162	-0.162	0.000	0.000	0.000	0.000

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