FMO DATABASE

FMODB ID: LNV19

Calculation Name: 3G9G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3G9G

Chain ID: A

ChEMBL ID:

UniProt ID: P25623

Base Structure: X-ray

Registration Date: 2023-09-23

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	250
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2809129.85521
FMO2-HF: Nuclear repulsion	2705279.424245
FMO2-HF: Total energy	-103850.430965
FMO2-MP2: Total energy	-104154.279756

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(A:1:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-9.984	-2.674	2.267	-3.95	-5.628	-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 : 0.024 / q_NPA : 0.008

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	GLU	-1	-0.869	-0.933	2.262	-8.964	-3.153	2.168	-3.598	-4.381	-0.007
4	A	4	GLN	0	-0.043	-0.018	3.639	0.385	0.603	0.019	0.020	-0.257	0.000
5	A	5	ARG	1	0.808	0.939	6.557	1.871	1.871	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.063	0.020	8.318	-0.041	-0.041	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.871	0.956	10.959	0.814	0.814	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.020	-0.036	13.397	0.088	0.088	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.046	0.030	11.098	0.089	0.089	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.794	-0.894	13.258	-0.661	-0.661	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.073	-0.051	15.803	0.069	0.069	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.059	-0.019	16.987	0.050	0.050	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.033	-0.005	12.608	0.037	0.037	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.019	-0.030	15.836	0.033	0.033	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.080	-0.048	17.948	0.036	0.036	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.803	0.909	20.344	0.216	0.216	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.007	0.017	20.855	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.038	-0.011	19.344	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.008	-0.007	20.141	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.751	-0.862	22.733	-0.153	-0.153	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.021	0.025	17.729	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.016	-0.024	17.614	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.785	-0.862	19.384	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.035	-0.024	19.881	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.015	-0.001	14.588	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.859	0.929	18.644	0.041	0.041	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.001	0.009	21.231	0.012	0.012	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.907	0.940	19.046	0.269	0.269	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.024	-0.008	15.154	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.086	-0.050	19.220	0.030	0.030	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.021	-0.008	22.525	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.010	0.016	17.196	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.952	0.981	20.429	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.055	-0.035	21.515	0.011	0.011	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.070	0.032	23.402	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.005	-0.005	18.667	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.928	0.975	23.142	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.863	-0.936	26.034	-0.041	-0.041	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.012	-0.016	24.981	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.022	-0.013	25.205	0.009	0.009	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.014	-0.018	26.995	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.040	0.043	30.352	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.059	-0.004	28.628	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.901	0.971	30.289	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.953	-0.976	31.703	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.014	0.002	32.703	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.030	0.017	32.282	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.010	-0.009	34.422	0.007	0.007	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.012	0.016	36.980	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.865	0.938	37.174	0.019	0.019	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.829	0.889	33.792	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.016	-0.023	39.225	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.048	-0.037	42.238	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.041	0.016	41.382	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.056	-0.037	41.348	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.004	-0.003	45.019	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.036	0.032	45.666	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.946	0.973	41.797	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.825	0.924	48.160	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.008	-0.004	51.048	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.029	0.021	48.903	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.032	-0.015	52.151	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.912	-0.959	53.896	0.005	0.005	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.039	-0.031	56.182	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.822	-0.901	53.569	0.006	0.006	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.828	-0.888	57.259	0.006	0.006	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.081	0.035	60.609	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.014	0.005	63.218	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.828	0.896	61.440	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.020	0.004	60.728	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.034	0.016	65.247	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.001	-0.019	68.496	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.001	0.001	67.567	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.041	0.019	67.562	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	MET	0	-0.008	0.004	70.694	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.012	0.007	72.957	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.964	-0.969	71.064	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.078	-0.047	73.408	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.094	-0.044	75.814	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.026	-0.014	75.927	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.005	-0.002	77.518	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.045	-0.046	78.296	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.041	-0.002	76.836	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.013	-0.004	77.824	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.782	-0.855	79.994	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	MET	0	0.004	0.010	73.776	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.088	-0.042	75.538	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.004	-0.009	76.616	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	PHE	0	-0.010	0.006	75.442	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.827	0.898	74.608	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.017	0.024	75.435	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.011	0.002	71.082	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.018	-0.012	72.041	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.019	-0.011	65.912	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.018	0.022	69.247	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.835	-0.922	67.335	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.001	-0.003	65.715	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.790	0.891	60.810	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	ASN	0	0.043	0.014	60.644	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.026	0.030	60.273	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	TRP	0	-0.002	-0.009	59.457	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.819	-0.910	58.154	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.004	0.002	55.980	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.002	0.007	54.893	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.027	-0.011	53.755	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.864	-0.926	52.132	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.820	-0.903	50.151	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.013	-0.010	48.920	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.804	0.884	48.037	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.048	-0.046	46.224	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.707	-0.811	44.201	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.039	-0.023	43.360	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.850	0.906	40.488	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.044	0.018	39.883	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.040	-0.038	38.605	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.086	-0.059	38.070	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.871	-0.910	35.757	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.034	0.026	33.031	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	TYR	0	0.034	0.002	33.273	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	ASN	0	0.002	0.011	32.834	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.003	-0.011	28.863	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.030	-0.005	28.536	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.813	-0.894	28.455	0.011	0.011	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.048	-0.027	26.695	0.005	0.005	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.016	-0.015	23.799	0.012	0.012	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.002	0.010	23.853	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.015	0.003	24.327	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.844	0.910	20.269	-0.041	-0.041	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.800	-0.873	19.826	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.037	-0.021	20.199	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.757	0.889	22.469	-0.077	-0.077	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.883	-0.936	18.717	0.099	0.099	0.000	0.000	0.000	0.000
133	A	133	SER	0	0.011	0.008	17.480	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.057	-0.031	16.421	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.816	-0.911	16.152	0.153	0.153	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.006	0.000	14.994	0.037	0.037	0.000	0.000	0.000	0.000
137	A	137	ASN	0	0.058	0.028	10.745	0.103	0.103	0.000	0.000	0.000	0.000
138	A	138	THR	0	0.059	0.026	7.992	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.063	0.041	6.344	-0.038	-0.038	0.000	0.000	0.000	0.000
140	A	140	TRP	0	-0.021	-0.002	8.892	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.879	0.907	12.624	-0.370	-0.370	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.798	-0.863	7.040	2.094	2.094	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.000	-0.006	10.976	-0.067	-0.067	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.839	0.920	12.178	-0.202	-0.202	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.833	-0.898	14.503	0.454	0.454	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.051	-0.024	9.633	-0.062	-0.062	0.000	0.000	0.000	0.000
147	A	147	HIS	0	0.008	-0.009	13.913	-0.055	-0.055	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.002	0.033	15.943	-0.052	-0.052	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.941	0.967	13.267	-0.499	-0.499	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.021	-0.003	12.720	-0.029	-0.029	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.013	-0.020	17.127	-0.047	-0.047	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.881	0.956	19.799	-0.170	-0.170	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.037	-0.017	17.457	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.029	0.005	19.833	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.029	0.024	21.640	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.033	-0.015	24.362	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.047	-0.036	20.897	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.861	-0.929	25.303	-0.077	-0.077	0.000	0.000	0.000	0.000
159	A	159	HIS	0	-0.056	-0.022	27.180	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.104	-0.050	27.886	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	SER	0	0.054	0.031	29.825	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.916	0.955	31.951	0.014	0.014	0.000	0.000	0.000	0.000
163	A	163	ASN	0	-0.033	-0.036	34.081	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	ASN	0	0.018	0.014	33.162	0.003	0.003	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.918	-0.966	32.942	0.038	0.038	0.000	0.000	0.000	0.000
166	A	166	ASN	0	0.061	0.049	32.170	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.069	0.051	30.378	0.005	0.005	0.000	0.000	0.000	0.000
168	A	168	SER	0	0.015	-0.018	28.661	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	HIS	0	-0.026	-0.018	26.219	0.012	0.012	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.042	-0.009	24.847	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.953	-0.963	24.189	-0.030	-0.030	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.819	-0.906	21.556	0.064	0.064	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.054	-0.026	20.385	0.006	0.006	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.859	0.881	18.273	0.159	0.159	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.919	0.948	17.394	-0.082	-0.082	0.000	0.000	0.000	0.000
176	A	176	GLN	0	0.000	-0.008	16.042	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	TRP	0	0.013	-0.007	14.571	0.019	0.019	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.780	-0.860	14.101	-0.225	-0.225	0.000	0.000	0.000	0.000
179	A	179	GLN	0	-0.012	0.014	12.235	-0.070	-0.070	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.048	-0.034	9.688	0.089	0.089	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.006	-0.003	9.687	-0.036	-0.036	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.042	0.016	8.016	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	183	TYR	0	0.025	0.003	3.550	-0.367	0.385	0.067	-0.164	-0.656	0.000
184	A	184	LEU	0	-0.036	-0.019	6.773	0.163	0.163	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.009	-0.035	10.038	0.017	0.017	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.824	-0.894	3.588	-3.762	-3.233	0.013	-0.208	-0.334	-0.001
187	A	187	LEU	0	0.006	0.013	6.163	-0.270	-0.270	0.000	0.000	0.000	0.000
188	A	188	PHE	0	-0.056	-0.025	8.718	-0.058	-0.058	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.817	-0.933	10.763	-0.971	-0.971	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.012	-0.014	6.195	-0.182	-0.182	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.049	-0.025	9.484	0.074	0.074	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.736	-0.826	11.650	-0.268	-0.268	0.000	0.000	0.000	0.000
193	A	193	TYR	0	0.067	0.017	11.722	0.021	0.021	0.000	0.000	0.000	0.000
194	A	194	ASN	0	0.031	0.020	8.323	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.816	0.930	12.726	0.306	0.306	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.016	-0.009	16.012	0.047	0.047	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.808	-0.900	14.734	-0.413	-0.413	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.053	-0.026	15.349	0.054	0.054	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.008	0.006	17.662	0.028	0.028	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.904	0.953	18.551	0.345	0.345	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.021	-0.026	17.857	0.035	0.035	0.000	0.000	0.000	0.000
202	A	202	CYS	0	-0.027	0.000	20.618	0.027	0.027	0.000	0.000	0.000	0.000
203	A	203	MET	0	-0.006	-0.004	23.268	0.018	0.018	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.017	0.016	23.118	0.009	0.009	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.804	0.880	19.777	0.085	0.085	0.000	0.000	0.000	0.000
206	A	206	PHE	0	-0.002	0.005	26.357	0.011	0.011	0.000	0.000	0.000	0.000
207	A	207	GLN	0	-0.023	-0.020	29.065	0.006	0.006	0.000	0.000	0.000	0.000
208	A	208	THR	0	0.003	0.000	28.387	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	SER	0	0.026	0.016	30.234	0.008	0.008	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.047	-0.023	32.235	0.006	0.006	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.020	-0.009	33.918	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.929	-0.966	32.965	-0.047	-0.047	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.097	-0.067	36.153	0.003	0.003	0.000	0.000	0.000	0.000
214	A	214	LEU	0	0.009	0.013	38.356	0.003	0.003	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.009	0.030	38.111	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	ASN	0	-0.003	-0.024	38.386	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	THR	0	0.010	-0.004	42.048	0.003	0.003	0.000	0.000	0.000	0.000
218	A	218	THR	0	-0.035	-0.027	43.592	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.908	0.962	41.738	0.036	0.036	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.836	-0.891	46.447	-0.012	-0.012	0.000	0.000	0.000	0.000
221	A	221	CYS	0	0.002	-0.002	48.170	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.915	-0.959	48.740	-0.032	-0.032	0.000	0.000	0.000	0.000
223	A	223	THR	0	-0.080	-0.041	50.504	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.033	0.022	52.210	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	MET	0	0.004	0.010	54.121	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.059	-0.040	55.125	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.830	0.917	54.853	0.010	0.010	0.000	0.000	0.000	0.000
228	A	228	PHE	0	-0.021	-0.023	56.401	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.053	-0.025	58.935	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.027	-0.002	61.796	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	PHE	0	-0.061	-0.015	63.621	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.844	-0.940	65.482	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	233	PRO	0	-0.017	0.002	68.849	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	GLN	0	-0.026	-0.030	71.424	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.042	-0.038	70.677	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.714	-0.845	70.704	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.027	-0.011	72.669	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.818	-0.904	76.177	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.684	0.826	72.137	0.003	0.003	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.000	0.000	75.553	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.007	-0.008	77.033	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.808	0.898	77.803	0.006	0.006	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.755	-0.848	75.083	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	ALA	0	-0.018	-0.015	78.814	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	SER	0	-0.107	-0.059	81.139	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	GLN	0	-0.041	-0.026	80.510	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	TYR	0	0.001	0.018	79.025	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	ASN	0	-0.013	-0.003	82.576	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	PHE	0	-0.010	-0.015	79.409	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	GLN	0	-0.027	0.006	84.320	0.000	0.000	0.000	0.000	0.000	0.000

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