FMO DATABASE

FMODB ID: RY988

Calculation Name: 4MUO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MUO

Chain ID: A

ChEMBL ID:

UniProt ID: P30177

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	310
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4562590.923992
FMO2-HF: Nuclear repulsion	4441453.26643
FMO2-HF: Total energy	-121137.657562
FMO2-MP2: Total energy	-121484.893162

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.
-24.628	-17.227	20.691	-7.93	-20.163	-0.022

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 : 0.034 / q_NPA : 0.040

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	TYR	0	0.060	-0.009	2.635	-4.269	0.898	2.723	-2.431	-5.459	-0.009
4	A	4	ARG	1	0.900	0.921	3.576	2.514	2.740	0.008	0.057	-0.291	0.000
5	A	5	LYS	1	0.838	0.905	5.074	1.807	1.807	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.054	0.032	2.641	-0.870	-1.303	3.976	-0.826	-2.717	0.003
7	A	7	ILE	0	0.065	0.040	5.975	-0.303	-0.303	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.797	0.900	8.795	0.144	0.144	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.816	-0.886	9.215	-0.181	-0.181	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.032	0.009	8.454	-0.055	-0.055	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.031	0.020	11.505	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.786	0.908	13.482	-0.035	-0.035	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.084	0.036	15.939	0.011	0.011	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.922	0.940	19.501	0.029	0.029	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.042	0.021	20.888	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	HIS	0	-0.035	0.000	18.816	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.011	0.016	15.150	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.846	0.906	12.464	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.796	-0.888	11.733	0.203	0.203	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.079	-0.046	4.959	0.025	0.025	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.772	-0.860	7.258	-0.770	-0.770	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.910	0.925	7.288	-0.148	-0.148	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.807	-0.878	7.059	-0.225	-0.225	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.079	-0.075	2.539	-1.128	-0.560	0.441	-0.154	-0.857	-0.001
25	A	25	ALA	0	-0.025	-0.009	2.519	-5.103	-3.382	0.953	-1.193	-1.481	-0.020
26	A	26	ARG	1	0.811	0.884	5.195	0.290	0.375	-0.001	-0.005	-0.078	0.000
27	A	27	GLY	0	-0.010	-0.004	3.151	0.301	0.586	0.102	-0.097	-0.290	0.000
28	A	28	LEU	0	-0.025	-0.025	2.463	0.178	1.913	3.847	-1.683	-3.899	-0.006
29	A	29	TYR	0	0.059	0.010	3.282	1.645	0.769	0.096	1.152	-0.372	-0.001
30	A	30	ALA	0	0.033	0.022	6.419	0.015	0.015	0.000	0.000	0.000	0.000
31	A	31	HIS	1	0.831	0.893	2.158	-18.350	-19.427	8.546	-2.750	-4.719	0.012
32	A	32	MET	0	-0.011	0.002	6.371	-0.577	-0.577	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.039	-0.009	8.711	-0.338	-0.338	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.038	-0.029	8.974	-0.415	-0.415	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.053	-0.019	9.742	-0.183	-0.183	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.806	-0.882	5.447	2.672	2.672	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.055	-0.003	4.990	-0.595	-0.595	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.030	0.016	6.647	0.056	0.056	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.766	-0.855	9.770	0.332	0.332	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.014	0.024	12.561	0.072	0.072	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.868	-0.959	7.357	-0.721	-0.721	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.005	0.006	9.308	0.316	0.316	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.049	0.020	10.329	0.071	0.071	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.014	-0.011	11.694	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.019	-0.024	6.537	0.036	0.036	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.003	-0.001	9.805	-0.072	-0.072	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.002	-0.001	12.619	-0.068	-0.068	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.015	-0.010	11.519	-0.052	-0.052	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.009	-0.005	8.955	-0.044	-0.044	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.923	0.975	13.102	-0.288	-0.288	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.071	-0.040	16.448	-0.045	-0.045	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.721	0.837	12.007	-0.297	-0.297	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.017	0.026	16.495	-0.036	-0.036	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.829	-0.894	12.798	0.359	0.359	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.102	0.047	12.972	-0.042	-0.042	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.880	-0.946	13.970	0.076	0.076	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.018	0.010	11.136	0.005	0.005	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.761	-0.861	8.683	0.293	0.293	0.000	0.000	0.000	0.000
59	A	59	MET	0	0.007	0.009	10.222	0.038	0.038	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.002	0.007	12.962	0.024	0.024	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.042	0.027	8.640	0.019	0.019	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.039	-0.046	6.545	0.103	0.103	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.010	-0.026	9.943	0.073	0.073	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.789	-0.863	10.916	0.045	0.045	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.039	-0.017	8.494	0.044	0.044	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.035	-0.009	10.639	0.062	0.062	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.021	0.002	13.797	0.012	0.012	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.082	-0.025	13.304	-0.044	-0.044	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.022	-0.017	12.390	-0.068	-0.068	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.038	-0.022	16.887	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.009	0.011	19.580	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.815	0.884	19.058	-0.251	-0.251	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.043	-0.016	24.881	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.016	0.003	28.201	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	PRO	0	-0.011	-0.018	30.492	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.010	0.015	33.490	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.012	0.004	36.955	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.034	-0.017	39.486	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.826	0.925	39.247	-0.078	-0.078	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.016	0.017	39.082	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	MET	0	-0.031	0.009	33.150	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.000	0.002	31.593	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.009	0.007	31.778	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.031	-0.012	25.689	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.018	-0.020	28.806	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.005	0.023	24.640	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.072	-0.058	26.593	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.002	-0.020	22.706	0.013	0.013	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.097	-0.049	25.869	0.008	0.008	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.080	0.044	28.738	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.023	0.015	32.585	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.925	0.948	32.857	-0.086	-0.086	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.855	0.907	36.187	-0.067	-0.067	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.052	-0.020	38.000	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.078	0.037	38.263	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.017	-0.001	33.676	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.045	0.015	36.959	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.016	-0.027	31.630	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.030	0.013	35.000	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.017	0.014	37.059	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.011	-0.008	34.529	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.036	0.015	34.901	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.022	0.012	36.765	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.010	0.017	40.170	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.007	-0.014	35.870	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	HIS	0	-0.043	-0.027	39.157	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.887	0.952	40.321	-0.066	-0.066	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.032	-0.006	41.305	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.040	0.020	42.376	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.003	-0.003	36.811	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.037	0.026	34.880	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.039	-0.026	33.675	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.003	0.009	28.189	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.025	-0.012	29.677	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	HIS	0	0.039	0.036	23.021	0.012	0.012	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.056	0.004	25.904	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.058	-0.019	24.111	0.009	0.009	0.000	0.000	0.000	0.000
118	A	118	SER	0	0.027	-0.014	25.985	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.890	-0.945	24.760	0.177	0.177	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.721	-0.844	26.646	0.154	0.154	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.016	0.016	28.826	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.132	-0.078	29.879	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.736	0.854	29.388	-0.119	-0.119	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.032	0.025	33.026	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.023	0.005	29.477	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.012	-0.028	31.665	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.782	-0.857	30.520	0.139	0.139	0.000	0.000	0.000	0.000
128	A	128	THR	0	0.047	0.021	33.484	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.056	-0.026	36.395	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	130	PHE	0	0.009	-0.009	33.516	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.905	-0.960	36.443	0.095	0.095	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.045	-0.016	39.030	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.086	-0.020	40.621	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.010	0.015	42.194	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.081	-0.033	36.821	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.020	0.001	37.173	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.001	0.001	32.127	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.042	-0.010	31.839	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.041	0.002	29.533	0.009	0.009	0.000	0.000	0.000	0.000
140	A	140	HIS	0	0.009	0.014	28.916	0.015	0.015	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.051	0.023	28.365	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.035	0.013	29.098	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	143	GLN	0	0.014	-0.005	32.550	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.022	0.008	30.467	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.001	-0.008	31.942	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.040	0.020	33.495	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.865	0.934	35.362	-0.107	-0.107	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.004	0.012	31.571	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.825	-0.913	36.196	0.087	0.087	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.935	-0.971	38.721	0.066	0.066	0.000	0.000	0.000	0.000
151	A	151	HIS	0	-0.071	-0.031	40.056	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	GLN	0	-0.030	-0.006	39.340	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.014	0.012	37.022	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.015	-0.018	31.447	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	PHE	0	0.027	0.028	29.141	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	MET	0	-0.027	-0.018	27.087	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.068	0.046	27.410	0.005	0.005	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.022	-0.007	20.898	0.010	0.010	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.004	0.011	22.276	0.022	0.022	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.053	-0.032	23.529	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.032	-0.023	22.008	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	CYS	0	-0.020	-0.012	17.604	0.021	0.021	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.054	0.050	18.937	0.033	0.033	0.000	0.000	0.000	0.000
164	A	164	PRO	0	-0.006	-0.004	14.671	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.024	-0.008	15.156	0.057	0.057	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.851	-0.925	16.846	0.229	0.229	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.908	0.948	12.212	-0.692	-0.692	0.000	0.000	0.000	0.000
168	A	168	GLN	0	-0.044	-0.020	12.312	0.037	0.037	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.025	-0.011	15.983	-0.030	-0.030	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.077	0.036	19.406	-0.023	-0.023	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.012	-0.005	14.467	-0.049	-0.049	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.778	0.886	18.690	-0.195	-0.195	0.000	0.000	0.000	0.000
173	A	173	TRP	0	-0.085	-0.054	21.177	-0.027	-0.027	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.780	0.860	16.518	-0.207	-0.207	0.000	0.000	0.000	0.000
175	A	175	MET	0	-0.018	-0.010	16.112	-0.020	-0.020	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.009	0.023	20.341	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.069	-0.032	19.134	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.872	0.927	20.264	-0.153	-0.153	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.009	-0.023	14.999	0.027	0.027	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.059	-0.013	12.850	0.004	0.004	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.004	0.014	14.829	-0.033	-0.033	0.000	0.000	0.000	0.000
182	A	182	HIS	0	0.007	0.000	16.148	-0.025	-0.025	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.038	-0.010	17.222	-0.033	-0.033	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.007	-0.008	12.620	-0.022	-0.022	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.075	0.033	17.045	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.807	0.901	19.645	-0.171	-0.171	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.011	0.002	18.065	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.009	0.020	19.570	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.027	-0.022	20.708	-0.019	-0.019	0.000	0.000	0.000	0.000
190	A	190	PRO	0	0.010	0.030	22.186	0.013	0.013	0.000	0.000	0.000	0.000
191	A	191	PHE	0	0.039	0.015	24.475	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.029	0.001	24.296	0.009	0.009	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.731	-0.850	20.139	0.155	0.155	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.029	0.016	24.000	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.899	-0.937	27.512	0.103	0.103	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.040	0.006	28.374	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.036	-0.005	28.755	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.799	0.890	21.229	-0.139	-0.139	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.003	0.003	27.858	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	200	SER	0	0.008	0.002	24.334	0.011	0.011	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.007	-0.008	26.634	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.018	0.012	25.869	0.011	0.011	0.000	0.000	0.000	0.000
203	A	203	SER	0	-0.002	-0.020	24.624	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	204	HIS	0	0.039	0.025	27.482	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	PRO	0	0.013	0.003	28.511	0.003	0.003	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.841	-0.926	28.659	0.068	0.068	0.000	0.000	0.000	0.000
207	A	207	TYR	0	-0.057	-0.044	24.346	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.001	0.000	25.007	0.003	0.003	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.018	0.019	26.270	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.823	0.888	16.673	-0.123	-0.123	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.021	0.003	21.477	0.004	0.004	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.044	0.014	23.042	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.935	0.980	21.708	-0.044	-0.044	0.000	0.000	0.000	0.000
214	A	214	PHE	0	0.033	0.019	15.847	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	PHE	0	0.041	-0.002	19.977	0.004	0.004	0.000	0.000	0.000	0.000
216	A	216	SER	0	-0.036	-0.025	22.575	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.924	-0.964	18.181	0.038	0.038	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.097	-0.040	17.568	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.041	-0.014	20.201	0.006	0.006	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.012	-0.014	23.700	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.795	0.892	24.956	-0.082	-0.082	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.016	-0.009	26.115	0.008	0.008	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.035	0.017	28.249	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.039	-0.018	26.314	0.008	0.008	0.000	0.000	0.000	0.000
225	A	225	MET	0	-0.009	0.013	29.728	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	226	HIS	0	-0.084	-0.029	30.199	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.046	0.016	30.521	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.032	-0.023	31.447	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.777	-0.880	32.662	0.089	0.089	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.067	0.039	28.591	0.006	0.006	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.780	-0.846	28.008	0.141	0.141	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.033	0.005	28.252	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	233	TYR	0	-0.002	0.010	31.029	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.042	0.019	34.885	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	ASN	0	0.013	-0.003	36.992	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.043	0.028	38.622	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	237	GLN	0	-0.041	-0.004	42.003	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.898	0.931	41.761	-0.047	-0.047	0.000	0.000	0.000	0.000
239	A	239	CYS	0	0.043	0.052	39.777	0.004	0.004	0.000	0.000	0.000	0.000
240	A	240	PRO	0	-0.051	-0.027	35.656	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	241	GLN	0	-0.001	-0.016	35.204	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.025	-0.014	34.624	0.005	0.005	0.000	0.000	0.000	0.000
243	A	243	ASN	0	0.018	-0.001	32.008	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.005	0.017	31.363	0.005	0.005	0.000	0.000	0.000	0.000
245	A	245	ILE	0	-0.036	-0.004	26.433	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	246	ASP	-1	-0.748	-0.883	29.034	0.067	0.067	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.960	0.979	27.753	-0.068	-0.068	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.923	-0.947	30.738	0.046	0.046	0.000	0.000	0.000	0.000
249	A	249	GLY	0	-0.014	0.005	31.026	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	250	MET	0	-0.051	-0.029	29.994	0.005	0.005	0.000	0.000	0.000	0.000
251	A	251	ARG	1	0.928	0.959	31.708	-0.056	-0.056	0.000	0.000	0.000	0.000
252	A	252	VAL	0	-0.001	0.002	34.868	0.004	0.004	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.030	-0.017	36.130	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	TYR	0	-0.007	-0.025	38.455	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.915	-0.948	38.800	0.042	0.042	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.935	0.964	38.049	-0.055	-0.055	0.000	0.000	0.000	0.000
257	A	257	GLN	0	0.046	0.047	41.199	0.000	0.000	0.000	0.000	0.000	0.000
258	A	268	ALA	0	-0.024	-0.017	39.072	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	269	LYS	1	0.910	0.947	40.031	-0.054	-0.054	0.000	0.000	0.000	0.000
260	A	270	ASP	-1	-0.718	-0.818	41.104	0.064	0.064	0.000	0.000	0.000	0.000
261	A	271	PRO	0	0.052	0.011	38.955	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	272	GLU	-1	-0.876	-0.925	40.997	0.061	0.061	0.000	0.000	0.000	0.000
263	A	273	THR	0	-0.072	-0.067	44.623	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	274	THR	0	-0.102	-0.055	40.092	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	275	ALA	0	0.033	0.019	42.487	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	276	GLN	0	0.007	0.006	43.785	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	277	TRP	0	-0.112	-0.057	43.703	0.000	0.000	0.000	0.000	0.000	0.000
268	A	278	ILE	0	-0.010	-0.016	40.602	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	279	GLU	-1	-0.789	-0.919	44.907	0.065	0.065	0.000	0.000	0.000	0.000
270	A	280	ARG	1	0.815	0.893	47.302	-0.049	-0.049	0.000	0.000	0.000	0.000
271	A	281	CYS	0	-0.119	-0.040	46.162	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	282	LEU	0	-0.011	-0.024	43.116	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	283	ALA	0	-0.029	0.003	47.397	0.000	0.000	0.000	0.000	0.000	0.000
274	A	284	GLY	0	-0.011	-0.001	50.525	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	285	SER	0	-0.051	-0.029	52.324	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	286	GLU	-1	-0.790	-0.871	49.552	0.045	0.045	0.000	0.000	0.000	0.000
277	A	287	PRO	0	-0.003	0.010	50.198	0.001	0.001	0.000	0.000	0.000	0.000
278	A	288	ILE	0	0.055	0.011	44.778	0.002	0.002	0.000	0.000	0.000	0.000
279	A	289	PRO	0	-0.006	-0.009	43.256	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	290	GLU	-1	-0.769	-0.881	44.339	0.047	0.047	0.000	0.000	0.000	0.000
281	A	291	SER	0	-0.028	-0.046	40.450	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	292	LEU	0	0.017	0.009	39.163	0.002	0.002	0.000	0.000	0.000	0.000
283	A	293	LYS	1	0.839	0.923	41.040	-0.044	-0.044	0.000	0.000	0.000	0.000
284	A	294	ILE	0	0.019	0.010	40.591	0.000	0.000	0.000	0.000	0.000	0.000
285	A	295	GLN	0	0.053	0.006	34.091	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	296	MET	0	-0.013	0.007	38.061	0.002	0.002	0.000	0.000	0.000	0.000
287	A	297	ALA	0	0.015	0.022	40.061	0.000	0.000	0.000	0.000	0.000	0.000
288	A	298	CYS	0	-0.068	-0.032	36.930	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	299	CYS	0	-0.039	-0.022	36.057	0.003	0.003	0.000	0.000	0.000	0.000
290	A	300	LEU	0	-0.001	0.025	37.122	0.001	0.001	0.000	0.000	0.000	0.000
291	A	301	VAL	0	-0.002	0.008	38.785	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	302	ALA	0	-0.046	-0.031	33.987	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	303	THR	0	-0.050	-0.057	34.732	0.002	0.002	0.000	0.000	0.000	0.000
294	A	304	GLY	0	-0.006	0.009	36.797	0.000	0.000	0.000	0.000	0.000	0.000
295	A	305	GLU	-1	-0.848	-0.903	40.045	0.056	0.056	0.000	0.000	0.000	0.000
296	A	306	ALA	0	-0.032	-0.023	42.238	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	307	ALA	0	0.002	0.017	42.842	0.001	0.001	0.000	0.000	0.000	0.000
298	A	308	THR	0	-0.040	-0.051	44.060	0.000	0.000	0.000	0.000	0.000	0.000
299	A	309	ILE	0	0.054	0.007	41.360	0.001	0.001	0.000	0.000	0.000	0.000
300	A	310	SER	0	0.006	0.000	44.142	0.001	0.001	0.000	0.000	0.000	0.000
301	A	311	ASP	-1	-0.811	-0.875	46.914	0.040	0.040	0.000	0.000	0.000	0.000
302	A	312	GLY	0	0.028	0.006	44.167	0.001	0.001	0.000	0.000	0.000	0.000
303	A	313	LEU	0	-0.008	-0.009	45.149	0.001	0.001	0.000	0.000	0.000	0.000
304	A	314	ALA	0	-0.012	0.002	46.793	0.000	0.000	0.000	0.000	0.000	0.000
305	A	315	ARG	1	0.832	0.896	43.652	-0.055	-0.055	0.000	0.000	0.000	0.000
306	A	316	VAL	0	-0.018	-0.016	43.833	0.001	0.001	0.000	0.000	0.000	0.000
307	A	317	ASN	0	-0.054	-0.051	46.858	0.000	0.000	0.000	0.000	0.000	0.000
308	A	318	GLN	0	-0.037	-0.006	50.274	0.000	0.000	0.000	0.000	0.000	0.000
309	A	319	ALA	0	-0.022	0.007	47.652	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	320	PHE	0	-0.022	-0.008	44.355	0.001	0.001	0.000	0.000	0.000	0.000

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