FMO DATABASE

FMODB ID: N1MZQ

Calculation Name: 4U7U-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U7U

Chain ID: E

ChEMBL ID:

UniProt ID: Q46898

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptHSide
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	363
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5446752.618974
FMO2-HF: Nuclear repulsion	5304760.70795
FMO2-HF: Total energy	-141991.911024
FMO2-MP2: Total energy	-142400.825834

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(E:1:MET)

Summations of interaction energy for fragment #1(E: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.
-10.367	-4.495	4.56	-3.38	-7.049	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.007

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	E	3	ASN	0	-0.003	-0.017	3.635	-0.227	2.780	-0.011	-1.508	-1.487	0.008
4	E	4	PHE	0	-0.002	-0.001	6.002	0.756	0.756	0.000	0.000	0.000	0.000
5	E	5	ILE	0	0.013	0.023	8.324	-0.106	-0.106	0.000	0.000	0.000	0.000
6	E	6	ASN	0	-0.049	-0.026	10.265	0.078	0.078	0.000	0.000	0.000	0.000
7	E	7	ILE	0	0.036	0.020	13.777	0.019	0.019	0.000	0.000	0.000	0.000
8	E	8	HIS	0	0.046	0.035	16.395	0.020	0.020	0.000	0.000	0.000	0.000
9	E	9	VAL	0	-0.004	-0.007	19.896	0.012	0.012	0.000	0.000	0.000	0.000
10	E	10	LEU	0	-0.012	0.005	23.058	-0.008	-0.008	0.000	0.000	0.000	0.000
11	E	11	ILE	0	-0.012	-0.009	26.506	0.006	0.006	0.000	0.000	0.000	0.000
12	E	12	SER	0	0.011	0.010	29.019	-0.005	-0.005	0.000	0.000	0.000	0.000
13	E	13	HIS	0	-0.048	-0.013	30.641	0.001	0.001	0.000	0.000	0.000	0.000
14	E	14	SER	0	0.043	0.022	35.262	-0.003	-0.003	0.000	0.000	0.000	0.000
15	E	15	PRO	0	0.014	-0.008	38.751	0.000	0.000	0.000	0.000	0.000	0.000
16	E	16	SER	0	0.006	-0.001	38.007	0.003	0.003	0.000	0.000	0.000	0.000
17	E	17	CYS	0	-0.007	-0.008	39.500	-0.003	-0.003	0.000	0.000	0.000	0.000
18	E	18	LEU	0	0.004	0.022	33.338	0.003	0.003	0.000	0.000	0.000	0.000
19	E	19	ASN	0	-0.047	-0.053	34.024	0.000	0.000	0.000	0.000	0.000	0.000
20	E	20	ARG	1	0.908	0.965	36.597	-0.003	-0.003	0.000	0.000	0.000	0.000
21	E	21	ASP	-1	-0.847	-0.923	39.019	-0.016	-0.016	0.000	0.000	0.000	0.000
22	E	22	ASP	-1	-0.916	-0.950	40.882	-0.013	-0.013	0.000	0.000	0.000	0.000
23	E	23	MET	0	0.009	0.009	43.894	0.002	0.002	0.000	0.000	0.000	0.000
24	E	24	ASN	0	-0.080	-0.029	43.668	0.003	0.003	0.000	0.000	0.000	0.000
25	E	25	MET	0	0.078	0.041	43.703	0.001	0.001	0.000	0.000	0.000	0.000
26	E	26	GLN	0	-0.020	-0.019	39.362	-0.001	-0.001	0.000	0.000	0.000	0.000
27	E	27	LYS	1	0.859	0.936	35.395	0.011	0.011	0.000	0.000	0.000	0.000
28	E	28	ASP	-1	-0.779	-0.863	36.651	-0.039	-0.039	0.000	0.000	0.000	0.000
29	E	29	ALA	0	-0.003	-0.004	33.719	0.000	0.000	0.000	0.000	0.000	0.000
30	E	30	ILE	0	0.000	0.015	35.680	0.000	0.000	0.000	0.000	0.000	0.000
31	E	31	PHE	0	0.025	0.003	28.515	-0.003	-0.003	0.000	0.000	0.000	0.000
32	E	32	GLY	0	0.074	0.052	33.994	0.004	0.004	0.000	0.000	0.000	0.000
33	E	33	GLY	0	-0.058	-0.015	35.224	0.003	0.003	0.000	0.000	0.000	0.000
34	E	34	LYS	1	0.828	0.892	37.457	0.063	0.063	0.000	0.000	0.000	0.000
35	E	35	ARG	1	0.828	0.888	37.331	0.030	0.030	0.000	0.000	0.000	0.000
36	E	36	ARG	1	0.773	0.889	32.284	0.082	0.082	0.000	0.000	0.000	0.000
37	E	37	VAL	0	0.071	0.035	35.591	0.002	0.002	0.000	0.000	0.000	0.000
38	E	38	ARG	1	0.821	0.867	31.397	0.039	0.039	0.000	0.000	0.000	0.000
39	E	39	ILE	0	-0.040	-0.006	30.370	0.007	0.007	0.000	0.000	0.000	0.000
40	E	40	SER	0	-0.036	-0.028	29.643	-0.001	-0.001	0.000	0.000	0.000	0.000
41	E	41	SER	0	0.058	0.019	25.309	0.007	0.007	0.000	0.000	0.000	0.000
42	E	42	GLN	0	0.030	0.003	26.791	0.007	0.007	0.000	0.000	0.000	0.000
43	E	43	SER	0	-0.040	-0.010	28.888	0.012	0.012	0.000	0.000	0.000	0.000
44	E	44	LEU	0	0.088	0.042	25.309	0.008	0.008	0.000	0.000	0.000	0.000
45	E	45	LYS	1	0.954	0.991	23.164	0.007	0.007	0.000	0.000	0.000	0.000
46	E	46	ARG	1	0.912	0.945	26.040	-0.026	-0.026	0.000	0.000	0.000	0.000
47	E	47	ALA	0	-0.021	-0.003	28.425	0.006	0.006	0.000	0.000	0.000	0.000
48	E	48	MET	0	0.047	0.019	20.994	-0.001	-0.001	0.000	0.000	0.000	0.000
49	E	49	ARG	1	0.845	0.931	25.916	-0.061	-0.061	0.000	0.000	0.000	0.000
50	E	50	LYS	1	0.807	0.876	26.821	-0.077	-0.077	0.000	0.000	0.000	0.000
51	E	51	SER	0	0.012	0.038	26.661	0.000	0.000	0.000	0.000	0.000	0.000
52	E	52	GLY	0	0.048	0.013	29.319	0.006	0.006	0.000	0.000	0.000	0.000
53	E	53	TYR	0	0.036	-0.010	20.465	0.001	0.001	0.000	0.000	0.000	0.000
54	E	54	TYR	0	0.025	-0.018	22.993	0.019	0.019	0.000	0.000	0.000	0.000
55	E	55	ALA	0	-0.029	-0.013	25.171	0.016	0.016	0.000	0.000	0.000	0.000
56	E	56	GLN	0	-0.047	-0.004	26.372	-0.002	-0.002	0.000	0.000	0.000	0.000
57	E	57	ASN	0	-0.048	-0.024	21.316	-0.001	-0.001	0.000	0.000	0.000	0.000
58	E	58	ILE	0	-0.069	-0.032	20.318	0.030	0.030	0.000	0.000	0.000	0.000
59	E	59	GLY	0	0.041	0.028	22.306	0.017	0.017	0.000	0.000	0.000	0.000
60	E	60	GLU	-1	-0.931	-0.954	25.378	0.103	0.103	0.000	0.000	0.000	0.000
61	E	61	SER	0	-0.025	0.000	26.339	0.004	0.004	0.000	0.000	0.000	0.000
62	E	62	SER	0	-0.038	-0.047	27.265	-0.011	-0.011	0.000	0.000	0.000	0.000
63	E	63	LEU	0	-0.005	-0.005	29.007	-0.007	-0.007	0.000	0.000	0.000	0.000
64	E	64	ARG	1	0.826	0.900	26.003	-0.075	-0.075	0.000	0.000	0.000	0.000
65	E	65	THR	0	0.031	0.003	33.650	-0.006	-0.006	0.000	0.000	0.000	0.000
66	E	66	ILE	0	0.038	0.021	37.074	0.000	0.000	0.000	0.000	0.000	0.000
67	E	67	HIS	0	-0.030	-0.006	39.792	-0.002	-0.002	0.000	0.000	0.000	0.000
68	E	68	LEU	0	0.051	0.017	39.218	0.003	0.003	0.000	0.000	0.000	0.000
69	E	69	ALA	0	0.032	0.039	42.233	0.002	0.002	0.000	0.000	0.000	0.000
70	E	70	GLN	0	0.090	0.027	42.995	0.003	0.003	0.000	0.000	0.000	0.000
71	E	71	LEU	0	-0.054	-0.019	36.544	0.003	0.003	0.000	0.000	0.000	0.000
72	E	72	ARG	1	0.790	0.879	40.486	-0.039	-0.039	0.000	0.000	0.000	0.000
73	E	73	ASP	-1	-0.793	-0.880	42.717	0.049	0.049	0.000	0.000	0.000	0.000
74	E	74	VAL	0	-0.043	-0.022	38.450	0.002	0.002	0.000	0.000	0.000	0.000
75	E	75	LEU	0	-0.019	-0.017	35.964	0.005	0.005	0.000	0.000	0.000	0.000
76	E	76	ARG	1	0.756	0.828	39.682	-0.046	-0.046	0.000	0.000	0.000	0.000
77	E	77	GLN	0	-0.020	-0.002	41.483	0.005	0.005	0.000	0.000	0.000	0.000
78	E	78	LYS	1	0.911	0.958	34.525	-0.100	-0.100	0.000	0.000	0.000	0.000
79	E	79	LEU	0	-0.027	-0.028	35.072	0.008	0.008	0.000	0.000	0.000	0.000
80	E	80	GLY	0	0.046	0.026	39.083	0.001	0.001	0.000	0.000	0.000	0.000
81	E	81	GLU	-1	-0.972	-0.976	40.382	0.079	0.079	0.000	0.000	0.000	0.000
82	E	82	ARG	1	0.817	0.907	32.458	-0.122	-0.122	0.000	0.000	0.000	0.000
83	E	83	PHE	0	-0.027	-0.018	35.183	0.003	0.003	0.000	0.000	0.000	0.000
84	E	84	ASP	-1	-0.842	-0.908	41.348	0.065	0.065	0.000	0.000	0.000	0.000
85	E	85	GLN	0	-0.022	-0.016	43.649	0.002	0.002	0.000	0.000	0.000	0.000
86	E	86	LYS	1	0.915	0.928	44.918	-0.055	-0.055	0.000	0.000	0.000	0.000
87	E	87	ILE	0	0.027	0.032	40.290	0.000	0.000	0.000	0.000	0.000	0.000
88	E	88	ILE	0	0.013	0.014	39.915	0.002	0.002	0.000	0.000	0.000	0.000
89	E	89	ASP	-1	-0.780	-0.884	40.874	0.054	0.054	0.000	0.000	0.000	0.000
90	E	90	LYS	1	0.874	0.931	41.691	-0.056	-0.056	0.000	0.000	0.000	0.000
91	E	91	THR	0	0.020	-0.009	36.233	0.001	0.001	0.000	0.000	0.000	0.000
92	E	92	LEU	0	0.006	0.010	38.035	0.000	0.000	0.000	0.000	0.000	0.000
93	E	93	ALA	0	0.021	0.028	39.251	-0.002	-0.002	0.000	0.000	0.000	0.000
94	E	94	LEU	0	-0.050	-0.016	38.209	-0.003	-0.003	0.000	0.000	0.000	0.000
95	E	95	LEU	0	-0.026	-0.017	33.180	-0.001	-0.001	0.000	0.000	0.000	0.000
96	E	96	SER	0	-0.052	-0.043	36.000	-0.004	-0.004	0.000	0.000	0.000	0.000
97	E	97	GLY	0	-0.041	-0.023	38.395	-0.005	-0.005	0.000	0.000	0.000	0.000
98	E	98	LYS	1	0.790	0.890	40.793	-0.035	-0.035	0.000	0.000	0.000	0.000
99	E	99	SER	0	0.005	0.001	43.634	0.003	0.003	0.000	0.000	0.000	0.000
100	E	100	VAL	0	-0.033	-0.026	42.967	-0.002	-0.002	0.000	0.000	0.000	0.000
101	E	101	ASP	-1	-0.857	-0.912	46.271	0.033	0.033	0.000	0.000	0.000	0.000
102	E	102	GLU	-1	-0.798	-0.888	48.846	0.046	0.046	0.000	0.000	0.000	0.000
103	E	103	ALA	0	-0.006	0.004	50.412	-0.001	-0.001	0.000	0.000	0.000	0.000
104	E	104	GLU	-1	-0.901	-0.943	50.015	0.029	0.029	0.000	0.000	0.000	0.000
105	E	105	LYS	1	0.878	0.921	47.334	-0.024	-0.024	0.000	0.000	0.000	0.000
106	E	106	ILE	0	0.013	0.008	45.032	-0.001	-0.001	0.000	0.000	0.000	0.000
107	E	107	SER	0	-0.034	-0.006	44.083	0.001	0.001	0.000	0.000	0.000	0.000
108	E	108	ALA	0	0.026	0.017	39.122	0.000	0.000	0.000	0.000	0.000	0.000
109	E	109	ASP	-1	-0.794	-0.868	38.785	0.025	0.025	0.000	0.000	0.000	0.000
110	E	110	ALA	0	0.008	-0.010	36.531	-0.004	-0.004	0.000	0.000	0.000	0.000
111	E	111	VAL	0	-0.055	-0.020	34.714	0.005	0.005	0.000	0.000	0.000	0.000
112	E	112	THR	0	0.025	0.022	32.679	-0.001	-0.001	0.000	0.000	0.000	0.000
113	E	113	PRO	0	-0.035	-0.037	28.473	0.001	0.001	0.000	0.000	0.000	0.000
114	E	114	TRP	0	0.027	0.019	30.858	0.004	0.004	0.000	0.000	0.000	0.000
115	E	115	VAL	0	0.038	0.024	26.142	-0.001	-0.001	0.000	0.000	0.000	0.000
116	E	116	VAL	0	0.038	0.015	29.475	-0.001	-0.001	0.000	0.000	0.000	0.000
117	E	117	GLY	0	0.045	0.026	28.315	-0.001	-0.001	0.000	0.000	0.000	0.000
118	E	118	GLU	-1	-0.735	-0.857	27.232	0.130	0.130	0.000	0.000	0.000	0.000
119	E	119	ILE	0	-0.003	-0.007	29.133	-0.004	-0.004	0.000	0.000	0.000	0.000
120	E	120	ALA	0	0.026	0.016	31.716	-0.005	-0.005	0.000	0.000	0.000	0.000
121	E	121	TRP	0	0.081	0.047	27.710	-0.011	-0.011	0.000	0.000	0.000	0.000
122	E	122	PHE	0	0.004	-0.025	29.547	-0.005	-0.005	0.000	0.000	0.000	0.000
123	E	123	CYS	0	-0.052	-0.007	33.360	-0.008	-0.008	0.000	0.000	0.000	0.000
124	E	124	GLU	-1	-0.876	-0.930	32.183	0.136	0.136	0.000	0.000	0.000	0.000
125	E	125	GLN	0	-0.042	-0.014	31.775	-0.007	-0.007	0.000	0.000	0.000	0.000
126	E	126	VAL	0	-0.003	-0.013	35.294	-0.006	-0.006	0.000	0.000	0.000	0.000
127	E	127	ALA	0	0.019	0.016	38.429	-0.005	-0.005	0.000	0.000	0.000	0.000
128	E	128	LYS	1	0.882	0.931	32.747	-0.130	-0.130	0.000	0.000	0.000	0.000
129	E	129	ALA	0	-0.002	-0.008	38.867	-0.004	-0.004	0.000	0.000	0.000	0.000
130	E	130	GLU	-1	-0.867	-0.915	40.593	0.054	0.054	0.000	0.000	0.000	0.000
131	E	131	ALA	0	-0.037	-0.013	42.869	-0.004	-0.004	0.000	0.000	0.000	0.000
132	E	132	ASP	-1	-0.956	-0.966	41.324	0.075	0.075	0.000	0.000	0.000	0.000
133	E	133	ASN	0	-0.100	-0.056	44.582	-0.003	-0.003	0.000	0.000	0.000	0.000
134	E	134	LEU	0	0.006	0.022	39.028	-0.003	-0.003	0.000	0.000	0.000	0.000
135	E	135	ASP	-1	-0.821	-0.891	43.475	0.046	0.046	0.000	0.000	0.000	0.000
136	E	136	ASP	-1	-0.757	-0.882	40.832	0.056	0.056	0.000	0.000	0.000	0.000
137	E	137	LYS	1	0.922	0.942	39.125	-0.032	-0.032	0.000	0.000	0.000	0.000
138	E	138	LYS	1	0.855	0.915	38.218	-0.048	-0.048	0.000	0.000	0.000	0.000
139	E	139	LEU	0	0.076	0.052	35.571	0.004	0.004	0.000	0.000	0.000	0.000
140	E	140	LEU	0	-0.012	-0.017	33.143	0.006	0.006	0.000	0.000	0.000	0.000
141	E	141	LYS	1	0.829	0.910	32.780	-0.077	-0.077	0.000	0.000	0.000	0.000
142	E	142	VAL	0	-0.008	-0.011	32.971	0.003	0.003	0.000	0.000	0.000	0.000
143	E	143	LEU	0	0.014	0.003	30.725	0.008	0.008	0.000	0.000	0.000	0.000
144	E	144	LYS	1	0.755	0.857	28.910	-0.048	-0.048	0.000	0.000	0.000	0.000
145	E	145	GLU	-1	-0.954	-0.953	27.682	0.102	0.102	0.000	0.000	0.000	0.000
146	E	146	ASP	-1	-0.826	-0.916	23.607	0.227	0.227	0.000	0.000	0.000	0.000
147	E	147	ILE	0	0.025	0.001	22.785	0.003	0.003	0.000	0.000	0.000	0.000
148	E	148	ALA	0	0.028	0.028	19.724	0.006	0.006	0.000	0.000	0.000	0.000
149	E	149	ALA	0	0.011	0.004	21.346	0.021	0.021	0.000	0.000	0.000	0.000
150	E	150	ILE	0	-0.042	-0.031	24.119	-0.006	-0.006	0.000	0.000	0.000	0.000
151	E	151	ARG	1	0.826	0.891	20.038	-0.160	-0.160	0.000	0.000	0.000	0.000
152	E	152	VAL	0	0.055	0.040	19.571	0.021	0.021	0.000	0.000	0.000	0.000
153	E	153	ASN	0	-0.044	-0.022	21.307	0.007	0.007	0.000	0.000	0.000	0.000
154	E	154	LEU	0	-0.092	-0.031	20.917	-0.020	-0.020	0.000	0.000	0.000	0.000
155	E	155	GLN	0	-0.007	-0.016	18.324	0.017	0.017	0.000	0.000	0.000	0.000
156	E	156	GLN	0	-0.029	-0.013	21.091	0.009	0.009	0.000	0.000	0.000	0.000
157	E	157	GLY	0	0.008	-0.018	23.223	-0.028	-0.028	0.000	0.000	0.000	0.000
158	E	158	VAL	0	0.092	0.059	18.441	-0.011	-0.011	0.000	0.000	0.000	0.000
159	E	159	ASP	-1	-0.741	-0.827	20.399	0.101	0.101	0.000	0.000	0.000	0.000
160	E	160	ILE	0	-0.045	-0.032	22.478	-0.021	-0.021	0.000	0.000	0.000	0.000
161	E	161	ALA	0	0.037	0.040	17.937	-0.015	-0.015	0.000	0.000	0.000	0.000
162	E	162	LEU	0	0.008	0.011	16.264	-0.009	-0.009	0.000	0.000	0.000	0.000
163	E	163	SER	0	-0.079	-0.045	18.805	-0.038	-0.038	0.000	0.000	0.000	0.000
164	E	164	GLY	0	0.037	0.032	21.620	-0.021	-0.021	0.000	0.000	0.000	0.000
165	E	165	ARG	1	0.691	0.804	22.772	-0.106	-0.106	0.000	0.000	0.000	0.000
166	E	166	MET	0	0.007	0.019	26.186	-0.004	-0.004	0.000	0.000	0.000	0.000
167	E	167	ALA	0	-0.019	-0.008	28.636	0.003	0.003	0.000	0.000	0.000	0.000
168	E	168	THR	0	0.030	-0.004	31.243	-0.005	-0.005	0.000	0.000	0.000	0.000
169	E	169	SER	0	-0.056	-0.051	34.771	-0.002	-0.002	0.000	0.000	0.000	0.000
170	E	170	GLY	0	0.071	0.046	35.620	0.004	0.004	0.000	0.000	0.000	0.000
171	E	171	MET	0	-0.006	-0.010	33.820	0.000	0.000	0.000	0.000	0.000	0.000
172	E	172	MET	0	0.057	0.050	29.325	0.004	0.004	0.000	0.000	0.000	0.000
173	E	173	THR	0	-0.044	-0.011	30.412	0.001	0.001	0.000	0.000	0.000	0.000
174	E	174	GLU	-1	-0.822	-0.899	30.521	0.043	0.043	0.000	0.000	0.000	0.000
175	E	175	LEU	0	0.036	0.021	27.999	0.003	0.003	0.000	0.000	0.000	0.000
176	E	176	GLY	0	-0.010	-0.011	26.747	0.015	0.015	0.000	0.000	0.000	0.000
177	E	177	LYS	1	0.812	0.912	25.675	-0.030	-0.030	0.000	0.000	0.000	0.000
178	E	178	VAL	0	-0.007	0.011	20.669	0.012	0.012	0.000	0.000	0.000	0.000
179	E	179	ASP	-1	-0.846	-0.918	19.320	-0.043	-0.043	0.000	0.000	0.000	0.000
180	E	180	GLY	0	-0.015	0.006	18.826	0.031	0.031	0.000	0.000	0.000	0.000
181	E	181	ALA	0	0.041	0.030	14.050	-0.026	-0.026	0.000	0.000	0.000	0.000
182	E	182	MET	0	-0.069	-0.040	14.795	-0.017	-0.017	0.000	0.000	0.000	0.000
183	E	183	SER	0	-0.021	0.011	16.827	-0.018	-0.018	0.000	0.000	0.000	0.000
184	E	184	ILE	0	-0.035	-0.039	18.571	-0.002	-0.002	0.000	0.000	0.000	0.000
185	E	185	ALA	0	0.000	0.007	21.274	0.000	0.000	0.000	0.000	0.000	0.000
186	E	186	HIS	0	-0.040	-0.030	23.974	0.016	0.016	0.000	0.000	0.000	0.000
187	E	187	ALA	0	0.045	0.034	27.369	-0.009	-0.009	0.000	0.000	0.000	0.000
188	E	188	ILE	0	0.019	0.010	28.219	0.005	0.005	0.000	0.000	0.000	0.000
189	E	189	THR	0	0.034	0.030	30.006	-0.002	-0.002	0.000	0.000	0.000	0.000
190	E	190	THR	0	-0.036	-0.027	29.216	-0.003	-0.003	0.000	0.000	0.000	0.000
191	E	191	HIS	0	0.040	0.019	31.868	-0.003	-0.003	0.000	0.000	0.000	0.000
192	E	192	GLN	0	-0.015	-0.022	35.605	-0.003	-0.003	0.000	0.000	0.000	0.000
193	E	193	VAL	0	-0.047	-0.022	37.587	0.002	0.002	0.000	0.000	0.000	0.000
194	E	194	ASP	-1	-0.862	-0.909	40.310	-0.041	-0.041	0.000	0.000	0.000	0.000
195	E	195	SER	0	-0.031	-0.025	41.861	0.000	0.000	0.000	0.000	0.000	0.000
196	E	196	ASP	-1	-0.904	-0.923	44.070	-0.022	-0.022	0.000	0.000	0.000	0.000
197	E	197	ILE	0	-0.020	-0.037	46.369	0.001	0.001	0.000	0.000	0.000	0.000
198	E	198	ASP	-1	-0.906	-0.931	48.583	-0.005	-0.005	0.000	0.000	0.000	0.000
199	E	199	TRP	0	0.010	-0.009	50.341	0.000	0.000	0.000	0.000	0.000	0.000
200	E	200	PHE	0	-0.003	0.008	50.637	0.001	0.001	0.000	0.000	0.000	0.000
201	E	201	THR	0	0.003	-0.020	54.617	0.000	0.000	0.000	0.000	0.000	0.000
202	E	202	ALA	0	-0.023	-0.024	56.479	0.001	0.001	0.000	0.000	0.000	0.000
203	E	203	VAL	0	0.003	0.012	58.424	0.000	0.000	0.000	0.000	0.000	0.000
204	E	204	ASP	-1	-0.863	-0.921	61.311	0.006	0.006	0.000	0.000	0.000	0.000
205	E	205	ASP	-1	-0.944	-0.973	62.470	0.006	0.006	0.000	0.000	0.000	0.000
206	E	206	LEU	0	-0.101	-0.054	65.277	0.000	0.000	0.000	0.000	0.000	0.000
207	E	207	GLN	0	-0.080	-0.048	67.537	0.000	0.000	0.000	0.000	0.000	0.000
208	E	208	GLU	-1	-0.898	-0.938	67.515	0.001	0.001	0.000	0.000	0.000	0.000
209	E	209	GLN	0	-0.044	-0.017	63.843	0.000	0.000	0.000	0.000	0.000	0.000
210	E	210	GLY	0	0.053	0.028	67.338	0.000	0.000	0.000	0.000	0.000	0.000
211	E	211	SER	0	-0.083	-0.040	66.492	0.000	0.000	0.000	0.000	0.000	0.000
212	E	212	ALA	0	0.030	-0.002	62.572	0.001	0.001	0.000	0.000	0.000	0.000
213	E	213	HIS	0	-0.027	-0.010	60.233	-0.001	-0.001	0.000	0.000	0.000	0.000
214	E	214	LEU	0	-0.006	0.006	56.830	0.001	0.001	0.000	0.000	0.000	0.000
215	E	215	GLY	0	0.000	0.016	54.242	-0.001	-0.001	0.000	0.000	0.000	0.000
216	E	216	THR	0	0.013	0.008	50.941	-0.001	-0.001	0.000	0.000	0.000	0.000
217	E	217	GLN	0	-0.059	-0.042	44.416	0.003	0.003	0.000	0.000	0.000	0.000
218	E	218	GLU	-1	-0.752	-0.858	43.753	-0.023	-0.023	0.000	0.000	0.000	0.000
219	E	219	PHE	0	-0.018	-0.015	42.496	0.002	0.002	0.000	0.000	0.000	0.000
220	E	220	SER	0	0.073	0.040	39.187	-0.002	-0.002	0.000	0.000	0.000	0.000
221	E	221	SER	0	-0.005	0.016	38.614	0.002	0.002	0.000	0.000	0.000	0.000
222	E	222	GLY	0	-0.008	-0.024	35.991	-0.003	-0.003	0.000	0.000	0.000	0.000
223	E	223	VAL	0	0.001	0.002	30.731	0.003	0.003	0.000	0.000	0.000	0.000
224	E	224	PHE	0	-0.007	-0.006	29.357	-0.007	-0.007	0.000	0.000	0.000	0.000
225	E	225	TYR	0	-0.003	-0.008	20.931	-0.002	-0.002	0.000	0.000	0.000	0.000
226	E	226	ARG	1	0.782	0.850	23.667	-0.002	-0.002	0.000	0.000	0.000	0.000
227	E	227	TYR	0	0.009	-0.006	16.009	0.004	0.004	0.000	0.000	0.000	0.000
228	E	228	ALA	0	0.005	-0.012	18.471	0.011	0.011	0.000	0.000	0.000	0.000
229	E	229	ASN	0	-0.043	-0.012	13.556	-0.008	-0.008	0.000	0.000	0.000	0.000
230	E	230	ILE	0	0.028	0.005	11.406	0.032	0.032	0.000	0.000	0.000	0.000
231	E	231	ASN	0	0.043	0.032	10.534	-0.063	-0.063	0.000	0.000	0.000	0.000
232	E	232	LEU	0	0.030	0.005	5.685	0.121	0.121	0.000	0.000	0.000	0.000
233	E	233	ALA	0	0.060	0.034	8.144	0.184	0.184	0.000	0.000	0.000	0.000
234	E	234	GLN	0	-0.014	-0.010	9.459	0.025	0.025	0.000	0.000	0.000	0.000
235	E	235	LEU	0	-0.016	-0.014	11.825	-0.007	-0.007	0.000	0.000	0.000	0.000
236	E	236	GLN	0	-0.044	-0.039	7.762	0.317	0.317	0.000	0.000	0.000	0.000
237	E	237	GLU	-1	-0.902	-0.932	12.449	0.149	0.149	0.000	0.000	0.000	0.000
238	E	238	ASN	0	-0.067	-0.058	14.852	-0.039	-0.039	0.000	0.000	0.000	0.000
239	E	239	LEU	0	-0.033	-0.026	14.692	-0.035	-0.035	0.000	0.000	0.000	0.000
240	E	240	GLY	0	0.001	0.008	17.520	0.002	0.002	0.000	0.000	0.000	0.000
241	E	241	GLY	0	-0.023	-0.002	14.241	-0.015	-0.015	0.000	0.000	0.000	0.000
242	E	242	ALA	0	-0.059	-0.009	13.550	0.083	0.083	0.000	0.000	0.000	0.000
243	E	243	SER	0	0.037	-0.006	9.220	0.193	0.193	0.000	0.000	0.000	0.000
244	E	244	ARG	1	0.877	0.909	2.993	-7.574	-6.482	3.279	-1.047	-3.324	0.000
245	E	245	GLU	-1	-0.898	-0.950	7.003	0.556	0.556	0.000	0.000	0.000	0.000
246	E	246	GLN	0	0.056	0.046	8.494	-0.128	-0.128	0.000	0.000	0.000	0.000
247	E	247	ALA	0	-0.003	0.009	9.373	-0.181	-0.181	0.000	0.000	0.000	0.000
248	E	248	LEU	0	0.013	0.002	5.815	-0.297	-0.235	-0.001	-0.004	-0.056	0.000
249	E	249	GLU	-1	-0.747	-0.821	10.292	0.178	0.178	0.000	0.000	0.000	0.000
250	E	250	ILE	0	-0.004	-0.013	13.256	-0.127	-0.127	0.000	0.000	0.000	0.000
251	E	251	ALA	0	-0.009	-0.012	11.819	-0.099	-0.099	0.000	0.000	0.000	0.000
252	E	252	THR	0	0.003	-0.005	13.085	-0.116	-0.116	0.000	0.000	0.000	0.000
253	E	253	HIS	0	0.019	0.013	15.407	-0.106	-0.106	0.000	0.000	0.000	0.000
254	E	254	VAL	0	-0.025	-0.014	16.526	-0.048	-0.048	0.000	0.000	0.000	0.000
255	E	255	VAL	0	-0.011	-0.007	15.160	-0.046	-0.046	0.000	0.000	0.000	0.000
256	E	256	HIS	0	0.078	0.052	18.167	-0.025	-0.025	0.000	0.000	0.000	0.000
257	E	257	MET	0	-0.022	0.005	20.986	-0.024	-0.024	0.000	0.000	0.000	0.000
258	E	258	LEU	0	-0.030	0.000	19.892	-0.017	-0.017	0.000	0.000	0.000	0.000
259	E	259	ALA	0	0.006	0.009	22.108	-0.020	-0.020	0.000	0.000	0.000	0.000
260	E	260	THR	0	-0.058	-0.045	23.862	-0.004	-0.004	0.000	0.000	0.000	0.000
261	E	261	GLU	-1	-0.906	-0.934	26.115	0.061	0.061	0.000	0.000	0.000	0.000
262	E	262	VAL	0	0.006	0.013	28.015	-0.010	-0.010	0.000	0.000	0.000	0.000
263	E	263	PRO	0	-0.030	-0.017	30.084	0.004	0.004	0.000	0.000	0.000	0.000
264	E	264	GLY	0	0.054	0.024	32.534	-0.001	-0.001	0.000	0.000	0.000	0.000
265	E	265	ALA	0	-0.059	-0.029	35.794	0.000	0.000	0.000	0.000	0.000	0.000
266	E	266	LYS	1	0.923	0.947	38.254	-0.003	-0.003	0.000	0.000	0.000	0.000
267	E	267	GLN	0	0.102	0.068	35.227	-0.004	-0.004	0.000	0.000	0.000	0.000
268	E	268	ARG	1	0.879	0.932	39.827	-0.026	-0.026	0.000	0.000	0.000	0.000
269	E	269	THR	0	0.015	-0.006	42.869	0.001	0.001	0.000	0.000	0.000	0.000
270	E	270	TYR	0	-0.072	-0.033	41.634	-0.001	-0.001	0.000	0.000	0.000	0.000
271	E	271	ALA	0	-0.053	-0.010	39.954	-0.001	-0.001	0.000	0.000	0.000	0.000
272	E	272	ALA	0	0.055	0.038	36.543	0.000	0.000	0.000	0.000	0.000	0.000
273	E	273	PHE	0	-0.041	-0.031	34.659	0.000	0.000	0.000	0.000	0.000	0.000
274	E	274	ASN	0	0.028	0.006	33.271	0.001	0.001	0.000	0.000	0.000	0.000
275	E	275	PRO	0	0.039	0.023	29.202	0.002	0.002	0.000	0.000	0.000	0.000
276	E	276	ALA	0	-0.018	-0.018	25.698	-0.007	-0.007	0.000	0.000	0.000	0.000
277	E	277	ASP	-1	-0.844	-0.939	27.775	-0.022	-0.022	0.000	0.000	0.000	0.000
278	E	278	MET	0	-0.051	-0.001	22.017	-0.011	-0.011	0.000	0.000	0.000	0.000
279	E	279	VAL	0	-0.004	-0.004	19.152	0.003	0.003	0.000	0.000	0.000	0.000
280	E	280	MET	0	0.001	0.013	15.915	0.005	0.005	0.000	0.000	0.000	0.000
281	E	281	VAL	0	-0.024	-0.016	12.331	0.003	0.003	0.000	0.000	0.000	0.000
282	E	282	ASN	0	0.029	0.001	12.069	-0.049	-0.049	0.000	0.000	0.000	0.000
283	E	283	PHE	0	0.001	0.007	6.599	0.071	0.071	0.000	0.000	0.000	0.000
284	E	284	SER	0	-0.010	-0.020	8.322	-0.161	-0.161	0.000	0.000	0.000	0.000
285	E	285	ASP	-1	-0.782	-0.893	5.787	-4.248	-4.248	0.000	0.000	0.000	0.000
286	E	286	MET	0	-0.033	-0.014	8.462	0.226	0.226	0.000	0.000	0.000	0.000
287	E	287	PRO	0	-0.052	-0.001	12.194	0.033	0.033	0.000	0.000	0.000	0.000
288	E	288	LEU	0	0.026	0.005	14.134	0.031	0.031	0.000	0.000	0.000	0.000
289	E	289	SER	0	-0.020	-0.002	16.842	0.027	0.027	0.000	0.000	0.000	0.000
290	E	290	MET	0	0.012	0.009	18.523	-0.010	-0.010	0.000	0.000	0.000	0.000
291	E	291	ALA	0	0.041	0.023	21.745	0.017	0.017	0.000	0.000	0.000	0.000
292	E	292	ASN	0	-0.020	-0.021	24.604	0.027	0.027	0.000	0.000	0.000	0.000
293	E	293	ALA	0	-0.007	0.014	24.825	0.003	0.003	0.000	0.000	0.000	0.000
294	E	294	PHE	0	-0.051	-0.029	25.469	0.011	0.011	0.000	0.000	0.000	0.000
295	E	295	GLU	-1	-0.895	-0.937	29.654	-0.102	-0.102	0.000	0.000	0.000	0.000
296	E	296	LYS	1	0.994	0.992	31.269	0.105	0.105	0.000	0.000	0.000	0.000
297	E	297	ALA	0	-0.046	-0.019	33.158	0.000	0.000	0.000	0.000	0.000	0.000
298	E	298	VAL	0	-0.007	-0.008	31.812	0.001	0.001	0.000	0.000	0.000	0.000
299	E	299	LYS	1	0.917	0.953	34.798	0.069	0.069	0.000	0.000	0.000	0.000
300	E	300	ALA	0	0.006	0.006	37.458	-0.002	-0.002	0.000	0.000	0.000	0.000
301	E	301	LYS	1	0.920	0.951	36.444	0.067	0.067	0.000	0.000	0.000	0.000
302	E	302	ASP	-1	-0.857	-0.910	38.533	-0.044	-0.044	0.000	0.000	0.000	0.000
303	E	303	GLY	0	0.011	0.012	38.342	0.001	0.001	0.000	0.000	0.000	0.000
304	E	304	PHE	0	0.035	-0.011	35.338	-0.004	-0.004	0.000	0.000	0.000	0.000
305	E	305	LEU	0	0.022	0.036	30.393	-0.007	-0.007	0.000	0.000	0.000	0.000
306	E	306	GLN	0	0.094	0.040	31.625	-0.008	-0.008	0.000	0.000	0.000	0.000
307	E	307	PRO	0	-0.019	-0.007	31.463	-0.008	-0.008	0.000	0.000	0.000	0.000
308	E	308	SER	0	0.006	-0.002	29.831	-0.008	-0.008	0.000	0.000	0.000	0.000
309	E	309	ILE	0	0.045	0.026	26.342	-0.011	-0.011	0.000	0.000	0.000	0.000
310	E	310	GLN	0	0.056	0.023	26.804	-0.019	-0.019	0.000	0.000	0.000	0.000
311	E	311	ALA	0	-0.045	-0.023	27.810	-0.011	-0.011	0.000	0.000	0.000	0.000
312	E	312	PHE	0	-0.016	-0.019	19.836	-0.014	-0.014	0.000	0.000	0.000	0.000
313	E	313	ASN	0	0.055	0.028	23.111	-0.024	-0.024	0.000	0.000	0.000	0.000
314	E	314	GLN	0	-0.029	-0.013	23.476	-0.009	-0.009	0.000	0.000	0.000	0.000
315	E	315	TYR	0	-0.035	-0.028	22.562	-0.016	-0.016	0.000	0.000	0.000	0.000
316	E	316	TRP	0	0.051	0.007	14.068	-0.019	-0.019	0.000	0.000	0.000	0.000
317	E	317	ASP	-1	-0.818	-0.923	19.848	-0.237	-0.237	0.000	0.000	0.000	0.000
318	E	318	ARG	1	0.864	0.935	21.345	0.146	0.146	0.000	0.000	0.000	0.000
319	E	319	VAL	0	0.002	0.005	18.032	-0.009	-0.009	0.000	0.000	0.000	0.000
320	E	320	ALA	0	0.021	0.025	16.830	-0.038	-0.038	0.000	0.000	0.000	0.000
321	E	321	ASN	0	-0.050	-0.051	17.418	-0.035	-0.035	0.000	0.000	0.000	0.000
322	E	322	GLY	0	-0.051	-0.013	19.738	-0.009	-0.009	0.000	0.000	0.000	0.000
323	E	323	TYR	0	-0.061	-0.044	16.670	0.020	0.020	0.000	0.000	0.000	0.000
324	E	324	GLY	0	-0.003	0.015	15.448	-0.065	-0.065	0.000	0.000	0.000	0.000
325	E	325	LEU	0	-0.034	-0.012	12.542	-0.093	-0.093	0.000	0.000	0.000	0.000
326	E	326	ASN	0	-0.023	-0.011	9.587	0.095	0.095	0.000	0.000	0.000	0.000
327	E	327	GLY	0	0.042	0.024	7.908	-0.264	-0.264	0.000	0.000	0.000	0.000
328	E	328	ALA	0	-0.013	0.010	7.692	0.178	0.178	0.000	0.000	0.000	0.000
329	E	329	ALA	0	0.021	-0.003	9.501	0.022	0.022	0.000	0.000	0.000	0.000
330	E	330	ALA	0	-0.007	-0.008	12.912	0.022	0.022	0.000	0.000	0.000	0.000
331	E	331	GLN	0	0.013	-0.016	15.841	0.003	0.003	0.000	0.000	0.000	0.000
332	E	332	PHE	0	-0.027	-0.006	19.371	0.011	0.011	0.000	0.000	0.000	0.000
333	E	333	SER	0	0.043	0.003	22.002	0.000	0.000	0.000	0.000	0.000	0.000
334	E	334	LEU	0	0.002	0.013	25.663	0.005	0.005	0.000	0.000	0.000	0.000
335	E	335	SER	0	-0.057	-0.022	28.966	0.002	0.002	0.000	0.000	0.000	0.000
336	E	336	ASP	-1	-0.918	-0.959	29.172	-0.052	-0.052	0.000	0.000	0.000	0.000
337	E	337	VAL	0	0.007	0.003	29.960	-0.006	-0.006	0.000	0.000	0.000	0.000
338	E	338	ASP	-1	-0.909	-0.945	26.155	-0.102	-0.102	0.000	0.000	0.000	0.000
339	E	339	PRO	0	-0.021	-0.028	26.556	0.002	0.002	0.000	0.000	0.000	0.000
340	E	340	ILE	0	-0.005	0.014	23.171	-0.009	-0.009	0.000	0.000	0.000	0.000
341	E	341	THR	0	-0.024	-0.013	20.543	-0.019	-0.019	0.000	0.000	0.000	0.000
342	E	342	ALA	0	0.019	0.006	20.591	-0.003	-0.003	0.000	0.000	0.000	0.000
343	E	343	GLN	0	-0.052	-0.023	15.376	-0.003	-0.003	0.000	0.000	0.000	0.000
344	E	344	VAL	0	0.001	0.022	15.500	-0.032	-0.032	0.000	0.000	0.000	0.000
345	E	345	LYS	1	0.943	0.986	15.338	0.120	0.120	0.000	0.000	0.000	0.000
346	E	346	GLN	0	0.011	-0.013	17.414	0.025	0.025	0.000	0.000	0.000	0.000
347	E	347	MET	0	-0.065	-0.035	14.883	0.014	0.014	0.000	0.000	0.000	0.000
348	E	348	PRO	0	0.024	0.011	20.320	0.003	0.003	0.000	0.000	0.000	0.000
349	E	349	THR	0	0.012	-0.006	22.163	0.008	0.008	0.000	0.000	0.000	0.000
350	E	350	LEU	0	0.042	0.019	20.478	0.001	0.001	0.000	0.000	0.000	0.000
351	E	351	GLU	-1	-0.776	-0.897	19.626	0.134	0.134	0.000	0.000	0.000	0.000
352	E	352	GLN	0	0.014	0.030	17.985	0.017	0.017	0.000	0.000	0.000	0.000
353	E	353	LEU	0	0.026	0.019	15.439	0.009	0.009	0.000	0.000	0.000	0.000
354	E	354	LYS	1	0.798	0.877	14.865	-0.109	-0.109	0.000	0.000	0.000	0.000
355	E	355	SER	0	-0.027	-0.025	14.068	0.062	0.062	0.000	0.000	0.000	0.000
356	E	356	TRP	0	-0.003	-0.003	11.339	0.080	0.080	0.000	0.000	0.000	0.000
357	E	357	VAL	0	-0.026	-0.010	10.178	0.020	0.020	0.000	0.000	0.000	0.000
358	E	358	ARG	1	0.837	0.880	9.563	-0.115	-0.115	0.000	0.000	0.000	0.000
359	E	359	ASN	0	-0.049	-0.021	7.812	0.082	0.082	0.000	0.000	0.000	0.000
360	E	360	ASN	0	0.007	-0.013	2.478	2.208	3.695	1.293	-0.745	-2.034	-0.008
361	E	361	GLY	0	0.035	0.030	5.710	-0.197	-0.197	0.000	0.000	0.000	0.000
362	E	362	GLU	-1	-0.915	-0.956	4.076	-1.762	-1.538	0.000	-0.076	-0.148	0.000
363	E	363	ALA	0	-0.063	-0.015	8.665	0.010	0.010	0.000	0.000	0.000	0.000

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