FMO DATABASE

FMODB ID: 2261R

Calculation Name: 4L6U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4L6U

Chain ID: A

ChEMBL ID:

UniProt ID: O28411

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	306
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4725204.886604
FMO2-HF: Nuclear repulsion	4601217.914105
FMO2-HF: Total energy	-123986.972498
FMO2-MP2: Total energy	-124346.326421

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.
-7.124	-3.051	3.042	-2.679	-4.436	-0.008

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 : -0.004 / q_NPA : -0.002

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	MET	0	0.023	0.012	3.806	-1.516	0.539	-0.020	-0.996	-1.040	0.006
4	A	4	TYR	0	-0.007	0.006	5.464	0.592	0.592	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.043	-0.039	8.867	0.180	0.180	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.019	0.012	12.125	0.072	0.072	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.068	-0.033	15.772	0.028	0.028	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.043	0.009	18.447	0.032	0.032	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.038	-0.020	22.104	0.004	0.004	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.009	0.008	24.205	0.018	0.018	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.835	-0.927	27.520	-0.195	-0.195	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.015	-0.005	31.239	0.003	0.003	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.012	0.013	33.456	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.031	-0.034	35.864	0.008	0.008	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.020	0.016	35.836	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.003	0.015	31.192	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.005	0.007	34.600	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	MET	0	0.001	0.037	30.807	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.822	0.891	32.102	0.086	0.086	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.102	0.049	34.666	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.016	-0.013	37.095	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	ASN	0	0.006	0.003	35.157	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.034	0.022	29.634	0.007	0.007	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.069	-0.027	33.448	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.914	0.958	34.526	0.085	0.085	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.018	-0.004	33.572	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.712	-0.827	29.107	-0.124	-0.124	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.019	0.010	25.069	0.007	0.007	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.819	0.897	24.923	0.102	0.102	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.104	0.036	19.546	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.034	0.017	20.140	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.046	-0.015	21.187	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.048	0.013	21.922	0.007	0.007	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.955	0.982	14.088	0.287	0.287	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.008	0.010	19.812	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.050	-0.034	22.236	0.011	0.011	0.000	0.000	0.000	0.000
37	A	37	MET	0	0.008	0.012	18.472	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.826	0.918	16.981	0.119	0.119	0.000	0.000	0.000	0.000
39	A	39	TRP	0	-0.009	-0.013	20.620	0.013	0.013	0.000	0.000	0.000	0.000
40	A	40	TRP	0	0.029	-0.006	23.753	0.018	0.018	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.077	0.050	17.847	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.833	0.892	21.488	0.112	0.112	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.012	-0.012	23.367	0.010	0.010	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.028	0.015	23.289	0.011	0.011	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.046	0.034	20.909	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.015	-0.008	23.183	0.016	0.016	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.093	-0.063	25.745	0.012	0.012	0.000	0.000	0.000	0.000
48	A	48	TYR	0	0.003	-0.007	22.434	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.056	0.019	19.431	0.008	0.008	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.062	0.048	25.458	0.017	0.017	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.131	-0.085	28.594	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.859	-0.922	24.586	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.008	-0.029	25.094	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.786	-0.846	21.458	0.044	0.044	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.028	0.006	20.527	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.001	0.014	19.433	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.761	0.849	18.860	-0.071	-0.071	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.905	0.938	16.684	-0.045	-0.045	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.027	0.015	14.944	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.766	-0.840	14.869	-0.162	-0.162	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.930	-0.964	15.134	0.022	0.022	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.114	-0.050	7.514	0.099	0.099	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.035	0.023	10.421	-0.089	-0.089	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.015	-0.028	12.029	-0.052	-0.052	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.050	0.040	12.891	0.021	0.021	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.089	-0.052	13.665	0.009	0.009	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.033	0.011	16.081	0.011	0.011	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.965	0.994	15.119	-0.258	-0.258	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.931	0.967	9.978	-0.066	-0.066	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.793	-0.879	8.950	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.075	-0.059	9.939	-0.041	-0.041	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.887	0.952	2.421	0.869	1.379	0.339	-0.202	-0.647	0.002
73	A	73	VAL	0	-0.028	0.016	7.752	-0.313	-0.313	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.000	0.004	9.594	0.208	0.208	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.021	-0.024	12.188	-0.042	-0.042	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.900	-0.954	15.826	-0.397	-0.397	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.037	-0.022	18.073	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.042	0.037	17.911	0.023	0.023	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.938	0.962	21.073	0.398	0.398	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.922	-0.967	24.577	-0.200	-0.200	0.000	0.000	0.000	0.000
81	A	81	HIS	0	-0.070	-0.030	27.939	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.048	0.021	30.809	0.004	0.004	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.758	-0.830	33.444	-0.115	-0.115	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.806	-0.872	36.861	-0.102	-0.102	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.872	0.887	38.650	0.123	0.123	0.000	0.000	0.000	0.000
86	A	86	PHE	0	-0.040	-0.023	41.086	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	CYS	0	0.008	0.013	41.464	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.016	0.003	43.317	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.014	-0.009	41.050	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.043	-0.015	39.784	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	MET	0	0.013	0.005	43.005	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.068	-0.015	44.045	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	TRP	0	-0.039	-0.042	46.851	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.952	0.989	48.905	0.056	0.056	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.986	0.987	52.472	0.038	0.038	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.931	0.961	55.030	0.050	0.050	0.000	0.000	0.000	0.000
97	A	97	LYS	1	1.008	0.997	59.021	0.031	0.031	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.027	0.035	62.580	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.039	0.021	58.690	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.029	-0.006	55.398	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.018	-0.015	52.602	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.813	0.902	47.768	0.072	0.072	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.061	-0.033	46.238	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.040	0.033	45.795	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.030	-0.027	39.290	0.008	0.008	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.824	0.881	38.440	0.088	0.088	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.026	-0.018	37.374	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.031	0.022	31.692	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.026	0.015	35.854	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.005	-0.013	36.312	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.027	0.025	36.080	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.025	0.002	33.335	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.835	0.894	29.584	0.225	0.225	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.006	-0.007	24.553	0.007	0.007	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.025	-0.022	21.295	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.038	-0.006	19.572	0.005	0.005	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.010	-0.008	14.305	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.035	-0.009	14.310	0.012	0.012	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.024	-0.004	9.789	-0.101	-0.101	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.000	-0.028	7.376	0.231	0.231	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.799	-0.885	2.522	-6.348	-5.002	2.724	-1.468	-2.602	-0.016
122	A	122	ASP	-1	-0.830	-0.919	4.511	-1.418	-1.256	-0.001	-0.013	-0.147	0.000
123	A	123	GLU	-1	-0.773	-0.885	6.804	-0.890	-0.890	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.781	-0.885	9.895	-0.408	-0.408	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.029	-0.007	8.890	0.174	0.174	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.007	0.012	10.812	0.149	0.149	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.854	0.923	12.349	0.907	0.907	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.008	0.017	14.187	0.094	0.094	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.011	0.012	14.324	0.080	0.080	0.000	0.000	0.000	0.000
130	A	130	CYS	0	-0.019	-0.013	15.672	0.056	0.056	0.000	0.000	0.000	0.000
131	A	131	TYR	0	0.031	0.005	18.164	0.044	0.044	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.032	-0.034	18.898	0.057	0.057	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.057	-0.033	19.947	0.044	0.044	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.046	0.022	21.803	0.031	0.031	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.018	0.010	23.956	0.027	0.027	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.076	-0.040	23.546	0.024	0.024	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.057	-0.024	25.526	0.018	0.018	0.000	0.000	0.000	0.000
138	A	138	TYR	0	0.027	0.002	27.779	0.013	0.013	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.023	0.004	28.225	0.016	0.016	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.003	0.005	29.978	0.016	0.016	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.025	0.017	29.900	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.012	-0.010	26.971	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.052	0.021	30.025	0.007	0.007	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.023	-0.041	32.016	0.005	0.005	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.909	0.948	35.155	0.071	0.071	0.000	0.000	0.000	0.000
146	A	146	CYS	0	0.071	0.062	32.399	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.019	0.002	34.743	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.895	0.934	36.299	0.080	0.080	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.109	0.066	37.709	0.005	0.005	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.008	0.004	37.042	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.008	0.004	33.382	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.005	0.007	32.120	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.025	-0.009	27.852	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.912	0.961	30.786	0.183	0.183	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.019	-0.001	24.924	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.055	-0.016	28.348	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	SER	0	0.015	-0.005	26.237	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.007	0.007	20.683	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.936	0.972	19.725	0.563	0.563	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.005	-0.027	16.450	-0.050	-0.050	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.791	-0.868	11.654	-1.340	-1.340	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.061	-0.021	12.171	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	163	GLN	0	0.024	0.012	14.816	0.069	0.069	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.010	0.011	17.751	0.002	0.002	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.925	-0.961	26.284	-0.281	-0.281	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.053	-0.034	26.156	0.011	0.011	0.000	0.000	0.000	0.000
167	A	168	PRO	0	-0.021	-0.002	29.339	0.009	0.009	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.972	0.971	32.976	0.207	0.207	0.000	0.000	0.000	0.000
169	A	170	ASN	0	0.015	0.004	35.969	0.011	0.011	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.929	0.935	37.292	0.096	0.096	0.000	0.000	0.000	0.000
171	A	172	ASN	0	0.024	0.016	38.125	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	173	GLN	0	0.103	0.051	33.995	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.037	-0.021	32.923	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	175	GLY	0	-0.012	-0.011	33.707	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	176	GLN	0	0.027	0.006	33.008	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	177	MET	0	0.042	0.036	28.438	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.048	-0.016	28.632	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	179	ASN	0	0.020	0.006	28.771	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	180	ASP	-1	-0.857	-0.917	27.117	-0.210	-0.210	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.035	-0.025	23.729	-0.019	-0.019	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.045	-0.038	23.873	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	183	VAL	0	0.000	0.010	24.820	0.002	0.002	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.799	-0.884	21.242	-0.322	-0.322	0.000	0.000	0.000	0.000
184	A	185	ILE	0	-0.001	-0.009	19.843	-0.021	-0.021	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.008	0.006	20.103	0.004	0.004	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.771	0.877	20.432	0.317	0.317	0.000	0.000	0.000	0.000
187	A	188	ILE	0	-0.028	-0.014	15.056	0.001	0.001	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.007	-0.018	16.773	0.008	0.008	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.969	0.995	18.603	0.163	0.163	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.872	0.940	15.212	0.396	0.396	0.000	0.000	0.000	0.000
191	A	192	THR	0	-0.079	-0.040	13.531	0.021	0.021	0.000	0.000	0.000	0.000
192	A	193	PHE	0	-0.072	-0.041	16.160	0.048	0.048	0.000	0.000	0.000	0.000
193	A	194	LEU	0	0.014	0.023	19.707	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	195	CYS	0	-0.032	-0.011	22.715	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.871	-0.941	24.655	-0.057	-0.057	0.000	0.000	0.000	0.000
196	A	197	HIS	0	-0.012	-0.017	26.606	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.890	-0.911	27.452	-0.056	-0.056	0.000	0.000	0.000	0.000
198	A	199	ASN	0	-0.008	-0.024	28.475	0.015	0.015	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.880	0.934	31.739	0.020	0.020	0.000	0.000	0.000	0.000
200	A	201	ASN	0	0.065	0.038	35.375	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	202	CYS	0	0.030	0.014	34.896	0.001	0.001	0.000	0.000	0.000	0.000
202	A	203	THR	0	-0.067	-0.050	34.905	0.004	0.004	0.000	0.000	0.000	0.000
203	A	204	SER	0	0.046	0.037	30.480	0.001	0.001	0.000	0.000	0.000	0.000
204	A	205	TYR	0	-0.019	-0.018	28.779	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	206	SER	0	-0.046	-0.033	30.476	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	207	SER	0	0.005	0.001	28.476	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	208	PHE	0	0.054	-0.011	28.168	0.003	0.003	0.000	0.000	0.000	0.000
208	A	209	TRP	0	0.016	0.031	30.197	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	210	CYS	0	-0.111	-0.050	31.529	0.011	0.011	0.000	0.000	0.000	0.000
210	A	211	PHE	0	0.013	0.023	32.243	0.003	0.003	0.000	0.000	0.000	0.000
211	A	212	TYR	0	-0.005	0.011	34.179	0.006	0.006	0.000	0.000	0.000	0.000
212	A	213	LEU	0	-0.026	-0.003	34.212	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	214	PHE	0	0.010	-0.004	37.415	0.004	0.004	0.000	0.000	0.000	0.000
214	A	215	LEU	0	-0.027	-0.016	38.375	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	216	TRP	0	0.020	0.005	41.824	0.002	0.002	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.059	0.036	44.597	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.893	-0.958	45.516	-0.108	-0.108	0.000	0.000	0.000	0.000
218	A	219	LYS	1	0.787	0.885	45.542	0.089	0.089	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.045	0.024	45.182	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	221	GLU	-1	-0.893	-0.929	45.251	-0.101	-0.101	0.000	0.000	0.000	0.000
221	A	222	LEU	0	0.016	0.000	39.249	0.002	0.002	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.872	-0.947	43.530	-0.110	-0.110	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.892	-0.943	46.264	-0.081	-0.081	0.000	0.000	0.000	0.000
224	A	225	VAL	0	0.004	0.008	41.877	0.003	0.003	0.000	0.000	0.000	0.000
225	A	226	TYR	0	0.011	-0.035	40.405	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	TYR	0	-0.026	-0.011	42.071	0.004	0.004	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.933	0.973	46.484	0.078	0.078	0.000	0.000	0.000	0.000
228	A	229	SER	0	-0.017	-0.006	49.267	0.002	0.002	0.000	0.000	0.000	0.000
229	A	230	ASN	0	-0.065	-0.048	52.078	0.001	0.001	0.000	0.000	0.000	0.000
230	A	231	ASN	0	0.058	0.021	53.966	0.002	0.002	0.000	0.000	0.000	0.000
231	A	232	LEU	0	0.048	0.013	51.729	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.912	-0.944	55.716	-0.046	-0.046	0.000	0.000	0.000	0.000
233	A	234	ASN	0	-0.043	-0.016	56.304	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	235	GLU	-1	-0.862	-0.941	57.549	-0.055	-0.055	0.000	0.000	0.000	0.000
235	A	236	ARG	1	0.918	0.964	56.399	0.055	0.055	0.000	0.000	0.000	0.000
236	A	237	LEU	0	-0.087	-0.034	52.459	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	238	THR	0	0.001	-0.005	47.975	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	239	LEU	0	0.017	0.019	44.265	0.003	0.003	0.000	0.000	0.000	0.000
239	A	240	LEU	0	0.020	0.007	41.853	0.002	0.002	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.706	-0.829	46.009	-0.072	-0.072	0.000	0.000	0.000	0.000
241	A	242	LEU	0	-0.008	0.003	49.358	0.004	0.004	0.000	0.000	0.000	0.000
242	A	243	PHE	0	0.059	0.037	43.971	0.002	0.002	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-0.725	-0.880	47.061	-0.064	-0.064	0.000	0.000	0.000	0.000
244	A	245	LYS	1	0.863	0.922	48.598	0.059	0.059	0.000	0.000	0.000	0.000
245	A	246	GLU	-1	-0.866	-0.944	50.572	-0.063	-0.063	0.000	0.000	0.000	0.000
246	A	247	PHE	0	-0.063	-0.027	45.423	0.002	0.002	0.000	0.000	0.000	0.000
247	A	248	LYS	1	0.773	0.887	49.601	0.062	0.062	0.000	0.000	0.000	0.000
248	A	249	ASN	0	-0.030	0.004	52.120	0.004	0.004	0.000	0.000	0.000	0.000
249	A	250	LYS	1	0.976	1.003	53.491	0.036	0.036	0.000	0.000	0.000	0.000
250	A	251	ASN	0	0.024	0.003	52.601	0.003	0.003	0.000	0.000	0.000	0.000
251	A	252	ASN	0	-0.052	-0.033	49.161	0.002	0.002	0.000	0.000	0.000	0.000
252	A	253	HIS	0	0.049	0.046	51.763	0.002	0.002	0.000	0.000	0.000	0.000
253	A	254	LEU	0	-0.044	-0.016	48.353	0.002	0.002	0.000	0.000	0.000	0.000
254	A	276	ALA	0	0.015	0.008	31.140	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	277	SER	0	-0.093	-0.057	32.897	0.008	0.008	0.000	0.000	0.000	0.000
256	A	278	PRO	0	0.052	0.018	35.280	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	279	ILE	0	0.011	0.022	36.911	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	280	LYS	1	0.822	0.919	30.340	0.129	0.129	0.000	0.000	0.000	0.000
259	A	281	VAL	0	0.031	0.028	36.406	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	282	GLY	0	-0.011	-0.005	36.215	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	283	ILE	0	-0.023	-0.010	36.699	0.006	0.006	0.000	0.000	0.000	0.000
262	A	284	THR	0	-0.017	-0.006	35.354	-0.013	-0.013	0.000	0.000	0.000	0.000
263	A	285	GLU	-1	-0.751	-0.867	35.717	-0.152	-0.152	0.000	0.000	0.000	0.000
264	A	286	LEU	0	-0.054	-0.020	35.867	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	287	SER	0	0.002	0.005	37.725	0.010	0.010	0.000	0.000	0.000	0.000
266	A	288	GLU	-1	-0.863	-0.935	38.495	-0.157	-0.157	0.000	0.000	0.000	0.000
267	A	289	LYS	1	0.862	0.936	40.746	0.132	0.132	0.000	0.000	0.000	0.000
268	A	290	TYR	0	-0.044	-0.031	38.533	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	291	HIS	1	0.821	0.891	40.426	0.122	0.122	0.000	0.000	0.000	0.000
270	A	292	VAL	0	0.004	0.008	40.131	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	293	ARG	1	0.884	0.953	32.055	0.169	0.169	0.000	0.000	0.000	0.000
272	A	294	VAL	0	-0.010	-0.027	38.646	0.003	0.003	0.000	0.000	0.000	0.000
273	A	295	SER	0	-0.017	-0.005	33.454	0.000	0.000	0.000	0.000	0.000	0.000
274	A	296	VAL	0	-0.030	-0.024	36.114	0.007	0.007	0.000	0.000	0.000	0.000
275	A	297	PHE	0	-0.035	-0.013	30.793	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	298	LYS	1	0.941	0.977	35.238	0.068	0.068	0.000	0.000	0.000	0.000
277	A	299	THR	0	0.007	-0.002	35.620	0.000	0.000	0.000	0.000	0.000	0.000
278	A	300	LYS	1	1.010	1.009	36.891	0.030	0.030	0.000	0.000	0.000	0.000
279	A	301	ILE	0	-0.019	-0.005	36.936	0.001	0.001	0.000	0.000	0.000	0.000
280	A	302	PHE	0	-0.024	-0.012	35.224	0.002	0.002	0.000	0.000	0.000	0.000
281	A	303	LYS	1	0.998	0.992	40.393	0.024	0.024	0.000	0.000	0.000	0.000
282	A	304	PRO	0	-0.051	-0.039	40.905	0.002	0.002	0.000	0.000	0.000	0.000
283	A	305	GLY	0	0.054	0.042	43.972	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	306	MET	0	-0.017	0.015	47.738	0.002	0.002	0.000	0.000	0.000	0.000
285	A	307	ASN	0	0.026	-0.002	51.264	0.000	0.000	0.000	0.000	0.000	0.000
286	A	308	VAL	0	0.012	0.001	49.033	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	309	LYS	1	0.927	0.964	48.571	0.037	0.037	0.000	0.000	0.000	0.000
288	A	310	TRP	0	-0.012	0.008	38.831	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	311	ASP	-1	-0.819	-0.920	44.749	-0.052	-0.052	0.000	0.000	0.000	0.000
290	A	312	ASN	0	-0.030	-0.031	46.315	0.000	0.000	0.000	0.000	0.000	0.000
291	A	313	ILE	0	-0.029	-0.017	41.881	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	314	PHE	0	-0.004	-0.004	40.980	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	315	VAL	0	0.097	0.045	46.234	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	316	PHE	0	-0.063	-0.018	46.287	0.000	0.000	0.000	0.000	0.000	0.000
295	A	317	LEU	0	-0.040	-0.038	42.707	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	318	GLU	-1	-0.906	-0.948	47.141	-0.060	-0.060	0.000	0.000	0.000	0.000
297	A	319	ASN	0	-0.045	-0.039	49.766	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	320	ILE	0	-0.061	-0.011	46.706	0.000	0.000	0.000	0.000	0.000	0.000
299	A	321	GLY	0	0.014	0.011	50.629	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	322	ALA	0	-0.075	-0.026	44.940	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	323	GLU	-1	-0.795	-0.874	44.106	-0.096	-0.096	0.000	0.000	0.000	0.000
302	A	324	ARG	1	0.891	0.929	41.051	0.080	0.080	0.000	0.000	0.000	0.000
303	A	325	ILE	0	-0.023	-0.007	37.801	0.000	0.000	0.000	0.000	0.000	0.000
304	A	326	TYR	0	0.027	0.030	33.209	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	327	PRO	0	0.014	-0.023	36.964	0.003	0.003	0.000	0.000	0.000	0.000
306	A	328	GLU	-1	-0.901	-0.928	36.615	-0.117	-0.117	0.000	0.000	0.000	0.000

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