FMO DATABASE

FMODB ID: LJLG9

Calculation Name: 4P1W-C-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4P1W

Chain ID: C

ChEMBL ID:

UniProt ID: C5DF24

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	402
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4836674.890051
FMO2-HF: Nuclear repulsion	4672700.988611
FMO2-HF: Total energy	-163973.90144
FMO2-MP2: Total energy	-164452.25051

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(C:1:ACE )

Summations of interaction energy for fragment #1(C:1:ACE )

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.
2.479	3.947	0.013	-0.616	-0.866	0

Interaction energy analysis for fragmet #1(C:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.064 / q_NPA : 0.024

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].
3	C	3	GLU	-1	-0.715	-0.816	3.846	-0.085	0.904	-0.006	-0.449	-0.535
4	C	4	ALA	0	-0.002	-0.007	6.703	0.327	0.327	0.000	0.000	0.000
5	C	5	VAL	0	-0.065	-0.062	3.576	-0.043	0.199	0.012	-0.075	-0.179
6	C	6	ILE	0	0.086	0.072	5.721	0.331	0.331	0.000	0.000	0.000
7	C	7	GLU	-1	-0.789	-0.878	7.628	-0.063	-0.063	0.000	0.000	0.000
8	C	8	LYS	1	0.840	0.931	7.549	0.433	0.433	0.000	0.000	0.000
9	C	9	LEU	0	0.045	0.032	6.571	0.029	0.029	0.000	0.000	0.000
10	C	10	LEU	0	0.002	0.009	10.270	0.006	0.006	0.000	0.000	0.000
11	C	11	GLU	-1	-0.810	-0.873	13.178	-0.036	-0.036	0.000	0.000	0.000
12	C	12	ASN	0	-0.018	-0.016	13.405	-0.024	-0.024	0.000	0.000	0.000
13	C	13	SER	0	0.015	0.002	14.480	0.003	0.003	0.000	0.000	0.000
14	C	14	ARG	1	0.870	0.903	16.178	0.037	0.037	0.000	0.000	0.000
15	C	15	LYS	1	0.845	0.949	18.104	-0.074	-0.074	0.000	0.000	0.000
16	C	16	PHE	0	-0.005	-0.007	18.009	-0.004	-0.004	0.000	0.000	0.000
17	C	17	LEU	0	0.019	0.043	20.460	-0.004	-0.004	0.000	0.000	0.000
18	C	18	THR	0	-0.059	-0.046	22.302	-0.006	-0.006	0.000	0.000	0.000
19	C	19	GLY	0	-0.027	-0.018	23.635	-0.003	-0.003	0.000	0.000	0.000
20	C	20	ALA	0	0.042	0.017	24.653	-0.002	-0.002	0.000	0.000	0.000
21	C	21	LYS	1	0.957	0.973	26.077	-0.020	-0.020	0.000	0.000	0.000
22	C	22	LEU	0	-0.025	0.000	28.548	-0.003	-0.003	0.000	0.000	0.000
23	C	23	ILE	0	0.034	0.026	28.654	-0.001	-0.001	0.000	0.000	0.000
24	C	24	CYS	0	-0.007	-0.001	29.184	0.000	0.000	0.000	0.000	0.000
25	C	25	GLN	0	-0.056	-0.031	32.055	-0.002	-0.002	0.000	0.000	0.000
26	C	26	GLU	-1	-0.929	-0.952	34.188	0.026	0.026	0.000	0.000	0.000
27	C	27	SER	0	0.028	0.011	34.842	-0.001	-0.001	0.000	0.000	0.000
28	C	28	ASN	0	0.003	-0.013	34.216	-0.001	-0.001	0.000	0.000	0.000
29	C	29	ASP	-1	-0.942	-0.938	37.584	0.015	0.015	0.000	0.000	0.000
30	C	30	HIS	0	0.028	0.008	39.874	-0.001	-0.001	0.000	0.000	0.000
31	C	31	LEU	0	0.035	0.017	38.271	-0.001	-0.001	0.000	0.000	0.000
32	C	32	THR	0	-0.042	-0.014	40.473	-0.002	-0.002	0.000	0.000	0.000
33	C	33	THR	0	0.013	0.008	43.223	-0.002	-0.002	0.000	0.000	0.000
34	C	34	THR	0	0.000	-0.008	45.116	-0.001	-0.001	0.000	0.000	0.000
35	C	35	LYS	1	0.816	0.889	42.924	-0.025	-0.025	0.000	0.000	0.000
36	C	36	LEU	0	-0.051	-0.016	46.943	-0.001	-0.001	0.000	0.000	0.000
37	C	37	ARG	1	0.871	0.934	49.374	-0.016	-0.016	0.000	0.000	0.000
38	C	38	ILE	0	0.046	0.027	48.444	-0.001	-0.001	0.000	0.000	0.000
39	C	39	ARG	1	0.955	0.987	50.904	-0.015	-0.015	0.000	0.000	0.000
40	C	40	GLU	-1	-0.960	-0.988	52.766	0.011	0.011	0.000	0.000	0.000
41	C	41	TRP	0	-0.025	-0.021	54.969	-0.001	-0.001	0.000	0.000	0.000
42	C	42	GLN	0	0.001	-0.008	52.746	-0.001	-0.001	0.000	0.000	0.000
43	C	43	LYS	1	0.912	0.958	53.935	-0.013	-0.013	0.000	0.000	0.000
44	C	44	PHE	0	-0.034	-0.006	59.038	-0.001	-0.001	0.000	0.000	0.000
45	C	45	GLN	0	0.024	0.022	60.653	-0.001	-0.001	0.000	0.000	0.000
46	C	46	SER	0	0.035	0.015	61.615	-0.001	-0.001	0.000	0.000	0.000
47	C	47	LYS	1	0.954	0.963	61.152	-0.010	-0.010	0.000	0.000	0.000
48	C	48	LEU	0	-0.018	0.009	65.015	-0.001	-0.001	0.000	0.000	0.000
49	C	49	HIS	0	0.077	0.036	66.382	0.000	0.000	0.000	0.000	0.000
50	C	50	PHE	0	-0.006	-0.009	67.456	0.000	0.000	0.000	0.000	0.000
51	C	51	VAL	0	-0.021	-0.025	69.101	0.000	0.000	0.000	0.000	0.000
52	C	52	LEU	0	-0.026	-0.017	70.449	0.000	0.000	0.000	0.000	0.000
53	C	53	ASP	-1	-0.891	-0.925	72.246	0.009	0.009	0.000	0.000	0.000
54	C	54	CYS	0	-0.032	-0.027	73.024	0.000	0.000	0.000	0.000	0.000
55	C	55	ILE	0	-0.007	0.006	74.164	0.000	0.000	0.000	0.000	0.000
56	C	56	GLN	0	-0.005	0.006	76.931	0.000	0.000	0.000	0.000	0.000
57	C	57	GLN	0	-0.023	-0.025	78.213	0.000	0.000	0.000	0.000	0.000
58	C	58	GLN	0	0.038	0.038	79.693	0.000	0.000	0.000	0.000	0.000
59	C	59	THR	0	-0.042	-0.042	80.934	0.000	0.000	0.000	0.000	0.000
60	C	60	LYS	1	0.931	0.975	82.898	-0.007	-0.007	0.000	0.000	0.000
61	C	61	PHE	0	0.027	0.021	84.124	0.000	0.000	0.000	0.000	0.000
62	C	62	LEU	0	0.013	0.013	85.697	0.000	0.000	0.000	0.000	0.000
63	C	63	SER	0	-0.032	-0.032	87.303	0.000	0.000	0.000	0.000	0.000
64	C	64	GLU	-1	-0.873	-0.979	87.771	0.006	0.006	0.000	0.000	0.000
65	C	65	ILE	0	-0.047	0.000	87.860	0.000	0.000	0.000	0.000	0.000
66	C	66	LEU	0	0.039	0.014	88.873	0.000	0.000	0.000	0.000	0.000
67	C	67	LEU	0	-0.016	-0.013	91.141	0.000	0.000	0.000	0.000	0.000
68	C	68	ARG	1	0.877	0.963	91.173	-0.006	-0.006	0.000	0.000	0.000
69	C	69	GLU	-1	-0.888	-0.935	93.526	0.005	0.005	0.000	0.000	0.000
70	C	70	GLY	0	-0.036	-0.025	94.290	0.000	0.000	0.000	0.000	0.000
71	C	71	ILE	0	-0.011	-0.005	95.707	0.000	0.000	0.000	0.000	0.000
72	C	72	GLY	0	-0.010	-0.004	97.457	0.000	0.000	0.000	0.000	0.000
73	C	73	ARG	1	0.887	0.923	97.743	-0.005	-0.005	0.000	0.000	0.000
74	C	74	ASN	0	0.024	-0.001	96.778	0.000	0.000	0.000	0.000	0.000
75	C	75	LEU	0	-0.015	0.000	99.000	0.000	0.000	0.000	0.000	0.000
76	C	76	ILE	0	-0.055	-0.020	101.405	0.000	0.000	0.000	0.000	0.000
77	C	77	GLU	-1	-0.943	-0.975	102.197	0.004	0.004	0.000	0.000	0.000
78	C	78	GLU	-1	-0.841	-0.893	102.742	0.004	0.004	0.000	0.000	0.000
79	C	79	GLU	-1	-0.839	-0.920	104.193	0.003	0.003	0.000	0.000	0.000
80	C	80	TRP	0	0.021	-0.005	101.328	0.000	0.000	0.000	0.000	0.000
81	C	81	SER	0	-0.009	-0.005	107.279	0.000	0.000	0.000	0.000	0.000
82	C	82	GLN	0	0.039	0.017	108.921	0.000	0.000	0.000	0.000	0.000
83	C	83	THR	0	-0.038	-0.013	108.418	0.000	0.000	0.000	0.000	0.000
84	C	84	VAL	0	-0.010	-0.014	109.134	0.000	0.000	0.000	0.000	0.000
85	C	85	LEU	0	-0.028	-0.019	110.530	0.000	0.000	0.000	0.000	0.000
86	C	86	VAL	0	-0.027	-0.005	113.671	0.000	0.000	0.000	0.000	0.000
87	C	87	ARG	1	0.861	0.945	112.557	-0.003	-0.003	0.000	0.000	0.000
88	C	88	LEU	0	0.014	-0.005	113.337	0.000	0.000	0.000	0.000	0.000
89	C	89	VAL	0	0.017	0.013	115.990	0.000	0.000	0.000	0.000	0.000
90	C	90	ASN	0	-0.011	-0.021	118.275	0.000	0.000	0.000	0.000	0.000
91	C	91	ASP	-1	-0.842	-0.898	118.187	0.003	0.003	0.000	0.000	0.000
92	C	92	MET	0	-0.035	-0.006	116.948	0.000	0.000	0.000	0.000	0.000
93	C	93	LYS	1	0.928	0.957	121.383	-0.003	-0.003	0.000	0.000	0.000
94	C	94	PHE	0	-0.011	-0.001	123.764	0.000	0.000	0.000	0.000	0.000
95	C	95	TRP	0	0.039	0.010	122.419	0.000	0.000	0.000	0.000	0.000
96	C	96	GLN	0	0.058	0.023	125.421	0.000	0.000	0.000	0.000	0.000
97	C	97	ASN	0	-0.021	-0.012	127.090	0.000	0.000	0.000	0.000	0.000
98	C	98	GLU	-1	-0.928	-0.957	128.899	0.002	0.002	0.000	0.000	0.000
99	C	99	ILE	0	0.043	0.017	128.479	0.000	0.000	0.000	0.000	0.000
100	C	100	THR	0	-0.002	0.012	130.942	0.000	0.000	0.000	0.000	0.000
101	C	101	LYS	1	0.889	0.941	133.143	-0.002	-0.002	0.000	0.000	0.000
102	C	102	MET	0	-0.053	-0.002	134.291	0.000	0.000	0.000	0.000	0.000
103	C	103	MET	0	-0.001	0.001	132.190	0.000	0.000	0.000	0.000	0.000
104	C	104	ASN	0	0.038	0.018	136.697	0.000	0.000	0.000	0.000	0.000
105	C	105	LYS	1	0.802	0.896	139.057	-0.002	-0.002	0.000	0.000	0.000
106	C	106	LEU	0	0.019	-0.011	137.827	0.000	0.000	0.000	0.000	0.000
107	C	107	ASP	-1	-0.746	-0.841	139.679	0.001	0.001	0.000	0.000	0.000
108	C	108	ASN	0	-0.122	-0.041	142.679	0.000	0.000	0.000	0.000	0.000
109	C	109	ILE	0	0.082	0.051	143.933	0.000	0.000	0.000	0.000	0.000
110	C	110	THR	0	-0.022	-0.016	146.395	0.000	0.000	0.000	0.000	0.000
111	C	111	ASN	0	0.018	-0.037	148.427	0.000	0.000	0.000	0.000	0.000
112	C	112	GLU	-1	-0.979	-0.944	145.924	0.001	0.001	0.000	0.000	0.000
113	C	113	ILE	0	-0.090	-0.073	148.871	0.000	0.000	0.000	0.000	0.000
114	C	114	ASP	-1	-0.857	-0.911	150.736	0.001	0.001	0.000	0.000	0.000
115	C	115	GLN	0	-0.062	-0.059	153.206	0.000	0.000	0.000	0.000	0.000
116	C	116	GLN	0	-0.044	-0.019	152.035	0.000	0.000	0.000	0.000	0.000
117	C	117	HIS	0	-0.030	-0.010	152.143	0.000	0.000	0.000	0.000	0.000
118	C	118	ASN	0	0.096	0.048	146.584	0.000	0.000	0.000	0.000	0.000
119	C	119	SER	0	0.028	0.027	145.695	0.000	0.000	0.000	0.000	0.000
120	C	120	LYS	1	0.909	0.939	145.165	-0.001	-0.001	0.000	0.000	0.000
121	C	121	LEU	0	-0.032	-0.017	142.467	0.000	0.000	0.000	0.000	0.000
122	C	122	GLY	0	0.010	0.004	140.270	0.000	0.000	0.000	0.000	0.000
123	C	123	ASP	-1	-0.966	-0.979	140.127	0.001	0.001	0.000	0.000	0.000
124	C	124	PHE	0	-0.084	-0.036	140.789	0.000	0.000	0.000	0.000	0.000
125	C	125	ILE	0	-0.036	-0.006	135.599	0.000	0.000	0.000	0.000	0.000
126	C	126	SER	0	-0.002	-0.007	132.358	0.000	0.000	0.000	0.000	0.000
127	C	127	ARG	1	0.836	0.896	132.137	-0.001	-0.001	0.000	0.000	0.000
128	C	128	ASP	-1	-0.920	-0.943	129.421	0.001	0.001	0.000	0.000	0.000
129	C	129	SER	0	0.002	-0.022	125.449	0.000	0.000	0.000	0.000	0.000
130	C	130	SER	0	0.023	0.021	126.524	0.000	0.000	0.000	0.000	0.000
131	C	131	HIS	0	-0.001	0.011	127.589	0.000	0.000	0.000	0.000	0.000
132	C	132	ILE	0	-0.020	0.003	120.402	0.000	0.000	0.000	0.000	0.000
133	C	133	LEU	0	0.011	-0.007	121.185	0.000	0.000	0.000	0.000	0.000
134	C	134	ASP	-1	-0.845	-0.930	122.179	0.002	0.002	0.000	0.000	0.000
135	C	135	SER	0	-0.067	-0.027	121.525	0.000	0.000	0.000	0.000	0.000
136	C	136	LYS	1	0.903	0.943	115.330	-0.002	-0.002	0.000	0.000	0.000
137	C	137	LEU	0	-0.004	-0.021	118.130	0.000	0.000	0.000	0.000	0.000
138	C	138	ASN	0	-0.025	-0.020	119.703	0.000	0.000	0.000	0.000	0.000
139	C	139	GLU	-1	-0.876	-0.932	113.891	0.002	0.002	0.000	0.000	0.000
140	C	140	ILE	0	0.020	0.015	114.796	0.000	0.000	0.000	0.000	0.000
141	C	141	PRO	0	-0.015	0.005	114.381	0.000	0.000	0.000	0.000	0.000
142	C	142	THR	0	-0.088	-0.053	113.003	0.000	0.000	0.000	0.000	0.000
143	C	143	ILE	0	0.082	0.040	109.713	0.000	0.000	0.000	0.000	0.000
144	C	144	ARG	1	0.963	0.981	109.842	-0.003	-0.003	0.000	0.000	0.000
145	C	145	LYS	1	0.986	0.988	109.764	-0.003	-0.003	0.000	0.000	0.000
146	C	146	GLN	0	-0.060	-0.012	106.690	0.000	0.000	0.000	0.000	0.000
147	C	147	VAL	0	0.052	0.020	105.859	0.000	0.000	0.000	0.000	0.000
148	C	148	GLU	-1	-0.935	-0.986	105.633	0.004	0.004	0.000	0.000	0.000
149	C	149	ASN	0	-0.075	-0.048	103.151	0.000	0.000	0.000	0.000	0.000
150	C	150	ILE	0	0.056	0.031	99.712	0.000	0.000	0.000	0.000	0.000
151	C	151	THR	0	0.005	0.007	100.984	0.000	0.000	0.000	0.000	0.000
152	C	152	ARG	1	0.942	0.983	101.407	-0.004	-0.004	0.000	0.000	0.000
153	C	153	GLN	0	-0.056	-0.032	98.221	0.000	0.000	0.000	0.000	0.000
154	C	154	TYR	0	0.063	0.026	95.961	0.000	0.000	0.000	0.000	0.000
155	C	155	GLN	0	0.008	0.012	96.251	0.000	0.000	0.000	0.000	0.000
156	C	156	THR	0	-0.034	-0.015	95.259	0.000	0.000	0.000	0.000	0.000
157	C	157	MET	0	-0.019	-0.004	90.324	0.000	0.000	0.000	0.000	0.000
158	C	158	LEU	0	0.005	0.003	91.720	0.000	0.000	0.000	0.000	0.000
159	C	159	ALA	0	-0.006	0.004	91.424	0.000	0.000	0.000	0.000	0.000
160	C	160	LYS	1	0.993	0.978	89.225	-0.005	-0.005	0.000	0.000	0.000
161	C	161	VAL	0	0.012	0.014	86.538	0.000	0.000	0.000	0.000	0.000
162	C	162	GLN	0	0.013	-0.012	86.462	0.000	0.000	0.000	0.000	0.000
163	C	163	SER	0	-0.031	-0.023	87.122	0.000	0.000	0.000	0.000	0.000
164	C	164	GLN	0	0.041	0.029	82.644	0.000	0.000	0.000	0.000	0.000
165	C	165	LEU	0	0.028	0.021	82.214	0.000	0.000	0.000	0.000	0.000
166	C	166	VAL	0	-0.017	0.008	82.136	0.000	0.000	0.000	0.000	0.000
167	C	167	GLU	-1	-0.923	-0.966	81.052	0.007	0.007	0.000	0.000	0.000
168	C	168	SER	0	-0.002	-0.035	78.110	0.000	0.000	0.000	0.000	0.000
169	C	169	ARG	1	0.952	0.998	77.103	-0.008	-0.008	0.000	0.000	0.000
170	C	170	MET	0	0.018	0.020	76.839	0.001	0.001	0.000	0.000	0.000
171	C	171	LYS	1	0.899	0.944	73.199	-0.008	-0.008	0.000	0.000	0.000
172	C	172	GLY	0	0.033	0.002	72.700	0.000	0.000	0.000	0.000	0.000
173	C	173	LEU	0	-0.032	-0.015	71.990	0.000	0.000	0.000	0.000	0.000
174	C	174	ARG	1	0.830	0.920	70.542	-0.010	-0.010	0.000	0.000	0.000
175	C	175	ASP	-1	-0.906	-0.955	67.486	0.011	0.011	0.000	0.000	0.000
176	C	176	NME	0	0.006	0.020	68.128	0.000	0.000	0.000	0.000	0.000
177	C	188	ACE	0	0.021	0.002	63.288	0.000	0.000	0.000	0.000	0.000
178	C	189	LEU	0	0.016	0.003	59.554	0.000	0.000	0.000	0.000	0.000
179	C	190	LYS	1	0.828	0.904	57.326	-0.017	-0.017	0.000	0.000	0.000
180	C	191	LEU	0	0.077	0.065	52.887	-0.001	-0.001	0.000	0.000	0.000
181	C	192	ASN	0	-0.011	-0.016	52.499	0.001	0.001	0.000	0.000	0.000
182	C	193	GLU	-1	-0.858	-0.938	51.794	0.021	0.021	0.000	0.000	0.000
183	C	194	GLU	-1	-0.909	-0.969	48.955	0.027	0.027	0.000	0.000	0.000
184	C	195	PHE	0	-0.005	-0.011	47.878	0.001	0.001	0.000	0.000	0.000
185	C	196	THR	0	-0.043	-0.036	46.403	0.000	0.000	0.000	0.000	0.000
186	C	197	ASN	0	0.000	0.021	45.352	0.000	0.000	0.000	0.000	0.000
187	C	198	GLU	-1	-0.851	-0.918	42.903	0.031	0.031	0.000	0.000	0.000
188	C	199	ALA	0	-0.030	-0.023	41.522	0.001	0.001	0.000	0.000	0.000
189	C	200	ASP	-1	-0.799	-0.885	40.824	0.027	0.027	0.000	0.000	0.000
190	C	201	GLN	0	-0.041	-0.033	39.138	0.000	0.000	0.000	0.000	0.000
191	C	202	LEU	0	0.004	0.013	37.055	0.003	0.003	0.000	0.000	0.000
192	C	203	GLU	-1	-0.898	-0.975	35.986	0.028	0.028	0.000	0.000	0.000
193	C	204	GLN	0	-0.071	-0.019	34.274	-0.002	-0.002	0.000	0.000	0.000
194	C	205	GLU	-1	-0.843	-0.920	32.552	0.057	0.057	0.000	0.000	0.000
195	C	206	LEU	0	-0.020	-0.013	31.085	0.004	0.004	0.000	0.000	0.000
196	C	207	ALA	0	-0.036	-0.021	30.321	0.002	0.002	0.000	0.000	0.000
197	C	208	ASP	-1	-0.894	-0.944	28.975	0.060	0.060	0.000	0.000	0.000
198	C	209	PHE	0	0.006	-0.004	25.932	0.007	0.007	0.000	0.000	0.000
199	C	210	LEU	0	-0.036	-0.017	25.371	0.004	0.004	0.000	0.000	0.000
200	C	211	LYS	1	0.848	0.913	24.657	-0.053	-0.053	0.000	0.000	0.000
201	C	212	SER	0	0.039	0.021	22.785	0.006	0.006	0.000	0.000	0.000
202	C	213	PHE	0	-0.029	-0.036	20.309	0.009	0.009	0.000	0.000	0.000
203	C	214	THR	0	-0.052	-0.039	20.492	-0.004	-0.004	0.000	0.000	0.000
204	C	215	ASP	-1	-0.802	-0.873	20.453	0.068	0.068	0.000	0.000	0.000
205	C	216	HIS	0	-0.021	-0.024	13.487	-0.027	-0.027	0.000	0.000	0.000
206	C	217	PHE	0	0.047	0.015	16.115	-0.001	-0.001	0.000	0.000	0.000
207	C	218	ASP	-1	-0.886	-0.941	16.987	0.019	0.019	0.000	0.000	0.000
208	C	219	LYS	1	0.836	0.930	14.502	-0.180	-0.180	0.000	0.000	0.000
209	C	220	CYS	0	-0.024	-0.013	12.365	0.009	0.009	0.000	0.000	0.000
210	C	221	SER	0	-0.052	-0.029	13.187	-0.045	-0.045	0.000	0.000	0.000
211	C	222	ALA	0	0.015	0.010	15.047	-0.024	-0.024	0.000	0.000	0.000
212	C	223	LEU	0	-0.019	-0.009	8.036	-0.032	-0.032	0.000	0.000	0.000
213	C	224	SER	0	-0.034	-0.053	11.954	-0.058	-0.058	0.000	0.000	0.000
214	C	225	SER	0	-0.082	-0.030	13.278	-0.017	-0.017	0.000	0.000	0.000
215	C	226	ARG	1	0.723	0.829	10.316	0.329	0.329	0.000	0.000	0.000
216	C	227	SER	0	0.044	0.030	15.234	0.016	0.016	0.000	0.000	0.000
217	C	228	VAL	0	-0.060	-0.047	16.505	-0.012	-0.012	0.000	0.000	0.000
218	C	229	SER	0	0.065	0.035	17.004	0.009	0.009	0.000	0.000	0.000
219	C	230	PRO	0	-0.024	-0.021	13.139	-0.003	-0.003	0.000	0.000	0.000
220	C	231	GLU	-1	-0.934	-0.957	12.482	0.034	0.034	0.000	0.000	0.000
221	C	232	ASP	-1	-0.916	-0.956	13.799	0.081	0.081	0.000	0.000	0.000
222	C	233	ALA	0	-0.030	-0.019	9.985	0.042	0.042	0.000	0.000	0.000
223	C	234	GLN	0	0.024	0.015	6.790	-0.028	-0.028	0.000	0.000	0.000
224	C	235	ASN	0	0.026	0.011	9.099	0.141	0.141	0.000	0.000	0.000
225	C	236	LEU	0	0.016	-0.008	11.139	0.065	0.065	0.000	0.000	0.000
226	C	237	PHE	0	-0.009	-0.001	4.034	0.004	0.241	0.007	-0.092	-0.152
227	C	238	GLU	-1	-0.945	-0.971	8.188	0.684	0.684	0.000	0.000	0.000
228	C	239	ILE	0	-0.096	-0.044	9.629	-0.033	-0.033	0.000	0.000	0.000
229	C	240	VAL	0	0.038	0.011	10.115	-0.019	-0.019	0.000	0.000	0.000
230	C	241	GLU	-1	-0.847	-0.897	7.339	0.960	0.960	0.000	0.000	0.000
231	C	242	ARG	1	0.807	0.880	9.556	-0.327	-0.327	0.000	0.000	0.000
232	C	243	ASP	-1	-0.762	-0.871	12.783	0.197	0.197	0.000	0.000	0.000
233	C	244	ASP	-1	-0.945	-0.974	11.247	0.239	0.239	0.000	0.000	0.000
234	C	245	LYS	1	0.809	0.883	10.273	-0.652	-0.652	0.000	0.000	0.000
235	C	246	ASP	-1	-0.879	-0.932	14.302	0.200	0.200	0.000	0.000	0.000
236	C	247	LEU	0	-0.064	-0.036	15.334	-0.036	-0.036	0.000	0.000	0.000
237	C	248	ALA	0	-0.038	-0.033	18.276	-0.023	-0.023	0.000	0.000	0.000
238	C	249	ALA	0	0.043	0.017	20.269	-0.016	-0.016	0.000	0.000	0.000
239	C	250	ILE	0	0.033	0.020	20.460	-0.014	-0.014	0.000	0.000	0.000
240	C	251	ASN	0	-0.028	-0.023	22.505	-0.015	-0.015	0.000	0.000	0.000
241	C	252	SER	0	-0.011	-0.024	24.328	-0.009	-0.009	0.000	0.000	0.000
242	C	253	LEU	0	0.025	0.028	26.029	-0.005	-0.005	0.000	0.000	0.000
243	C	254	LEU	0	-0.012	0.007	26.385	-0.006	-0.006	0.000	0.000	0.000
244	C	255	GLN	0	-0.063	-0.039	26.770	-0.012	-0.012	0.000	0.000	0.000
245	C	256	ASP	-1	-0.883	-0.932	30.521	0.061	0.061	0.000	0.000	0.000
246	C	257	ALA	0	0.061	0.036	31.843	-0.005	-0.005	0.000	0.000	0.000
247	C	258	ALA	0	-0.033	-0.031	32.702	-0.004	-0.004	0.000	0.000	0.000
248	C	259	ILE	0	-0.034	-0.020	34.480	-0.005	-0.005	0.000	0.000	0.000
249	C	260	ASP	-1	-0.896	-0.940	36.046	0.044	0.044	0.000	0.000	0.000
250	C	261	VAL	0	0.031	0.010	36.442	-0.004	-0.004	0.000	0.000	0.000
251	C	262	ALA	0	0.002	0.010	38.631	-0.003	-0.003	0.000	0.000	0.000
252	C	263	SER	0	-0.142	-0.075	40.416	-0.003	-0.003	0.000	0.000	0.000
253	C	264	PHE	0	-0.008	-0.012	42.041	-0.002	-0.002	0.000	0.000	0.000
254	C	265	VAL	0	0.049	0.008	42.730	-0.002	-0.002	0.000	0.000	0.000
255	C	266	ARG	1	0.920	0.974	44.640	-0.028	-0.028	0.000	0.000	0.000
256	C	267	LYS	1	0.947	0.968	46.039	-0.030	-0.030	0.000	0.000	0.000
257	C	268	VAL	0	0.017	0.019	47.410	-0.001	-0.001	0.000	0.000	0.000
258	C	269	ASN	0	-0.013	-0.015	48.088	-0.001	-0.001	0.000	0.000	0.000
259	C	270	MET	0	0.029	0.022	50.530	-0.001	-0.001	0.000	0.000	0.000
260	C	271	LEU	0	-0.006	0.002	52.733	-0.001	-0.001	0.000	0.000	0.000
261	C	272	LEU	0	-0.034	-0.027	51.759	-0.001	-0.001	0.000	0.000	0.000
262	C	273	ASP	-1	-0.843	-0.908	53.562	0.014	0.014	0.000	0.000	0.000
263	C	274	GLU	-1	-0.992	-0.984	55.830	0.015	0.015	0.000	0.000	0.000
264	C	275	ARG	1	0.874	0.927	58.022	-0.015	-0.015	0.000	0.000	0.000
265	C	276	ASP	-1	-0.790	-0.882	57.252	0.012	0.012	0.000	0.000	0.000
266	C	277	ALA	0	0.035	0.018	60.450	-0.001	-0.001	0.000	0.000	0.000
267	C	278	ASP	-1	-0.871	-0.933	63.076	0.012	0.012	0.000	0.000	0.000
268	C	279	LYS	1	0.837	0.923	58.578	-0.012	-0.012	0.000	0.000	0.000
269	C	280	ALA	0	0.045	0.027	64.449	-0.001	-0.001	0.000	0.000	0.000
270	C	281	LYS	1	0.854	0.920	65.798	-0.011	-0.011	0.000	0.000	0.000
271	C	282	MET	0	-0.045	-0.016	67.356	-0.001	-0.001	0.000	0.000	0.000
272	C	283	GLN	0	0.007	-0.007	65.659	0.000	0.000	0.000	0.000	0.000
273	C	284	ALA	0	0.012	0.018	69.545	0.000	0.000	0.000	0.000	0.000
274	C	285	THR	0	-0.036	-0.026	72.115	0.000	0.000	0.000	0.000	0.000
275	C	286	LEU	0	0.031	0.018	70.212	0.000	0.000	0.000	0.000	0.000
276	C	287	SER	0	-0.008	0.023	73.383	0.000	0.000	0.000	0.000	0.000
277	C	288	LYS	1	0.945	1.009	74.980	-0.007	-0.007	0.000	0.000	0.000
278	C	289	LEU	0	-0.010	-0.020	76.889	0.000	0.000	0.000	0.000	0.000
279	C	290	LEU	0	0.018	-0.016	75.105	0.000	0.000	0.000	0.000	0.000
280	C	291	THR	0	-0.035	-0.053	78.456	0.000	0.000	0.000	0.000	0.000
281	C	292	GLU	-1	-0.963	-0.979	80.778	0.005	0.005	0.000	0.000	0.000
282	C	293	LEU	0	-0.015	-0.006	79.744	0.000	0.000	0.000	0.000	0.000
283	C	294	ARG	1	0.883	0.930	79.663	-0.005	-0.005	0.000	0.000	0.000
284	C	295	LYS	1	0.868	0.932	83.613	-0.005	-0.005	0.000	0.000	0.000
285	C	296	HIS	0	-0.009	0.001	86.051	0.000	0.000	0.000	0.000	0.000
286	C	297	GLU	-1	-0.846	-0.898	84.652	0.004	0.004	0.000	0.000	0.000
287	C	298	GLU	-1	-0.919	-0.960	88.719	0.003	0.003	0.000	0.000	0.000
288	C	299	TYR	0	-0.023	-0.032	91.223	0.000	0.000	0.000	0.000	0.000
289	C	300	ILE	0	-0.003	-0.003	89.809	0.000	0.000	0.000	0.000	0.000
290	C	301	SER	0	0.037	0.025	92.384	0.000	0.000	0.000	0.000	0.000
291	C	302	VAL	0	0.017	0.029	94.276	0.000	0.000	0.000	0.000	0.000
292	C	303	PHE	0	-0.046	-0.023	95.252	0.000	0.000	0.000	0.000	0.000
293	C	304	GLU	-1	-0.922	-0.976	95.706	0.003	0.003	0.000	0.000	0.000
294	C	305	GLY	0	0.090	0.048	97.812	0.000	0.000	0.000	0.000	0.000
295	C	306	ILE	0	-0.078	-0.052	99.576	0.000	0.000	0.000	0.000	0.000
296	C	307	SER	0	-0.016	-0.012	100.216	0.000	0.000	0.000	0.000	0.000
297	C	308	ALA	0	0.025	0.019	100.799	0.000	0.000	0.000	0.000	0.000
298	C	309	LEU	0	-0.024	-0.013	102.735	0.000	0.000	0.000	0.000	0.000
299	C	310	ILE	0	0.001	0.001	105.450	0.000	0.000	0.000	0.000	0.000
300	C	311	GLN	0	0.007	0.007	104.352	0.000	0.000	0.000	0.000	0.000
301	C	312	LYS	1	0.981	1.009	106.569	-0.002	-0.002	0.000	0.000	0.000
302	C	313	PHE	0	-0.018	-0.022	108.342	0.000	0.000	0.000	0.000	0.000
303	C	314	LYS	1	0.812	0.914	107.636	-0.003	-0.003	0.000	0.000	0.000
304	C	315	ALA	0	0.025	0.003	109.349	0.000	0.000	0.000	0.000	0.000
305	C	316	SER	0	-0.010	-0.008	111.315	0.000	0.000	0.000	0.000	0.000
306	C	317	CYS	0	-0.009	-0.003	113.825	0.000	0.000	0.000	0.000	0.000
307	C	318	LEU	0	-0.032	-0.021	111.981	0.000	0.000	0.000	0.000	0.000
308	C	319	GLU	-1	-0.782	-0.857	115.072	0.002	0.002	0.000	0.000	0.000
309	C	320	ASP	-1	-0.796	-0.913	116.871	0.002	0.002	0.000	0.000	0.000
310	C	321	ILE	0	-0.052	-0.026	118.194	0.000	0.000	0.000	0.000	0.000
311	C	322	ARG	1	0.779	0.870	117.657	-0.002	-0.002	0.000	0.000	0.000
312	C	323	GLN	0	-0.014	-0.013	119.472	0.000	0.000	0.000	0.000	0.000
313	C	324	THR	0	0.052	0.030	122.817	0.000	0.000	0.000	0.000	0.000
314	C	325	ARG	1	0.894	0.947	121.090	-0.002	-0.002	0.000	0.000	0.000
315	C	326	ASN	0	0.014	0.016	122.729	0.000	0.000	0.000	0.000	0.000
316	C	327	LEU	0	0.001	0.008	126.694	0.000	0.000	0.000	0.000	0.000
317	C	328	LEU	0	-0.013	-0.009	128.188	0.000	0.000	0.000	0.000	0.000
318	C	329	ASP	-1	-0.905	-0.940	128.194	0.002	0.002	0.000	0.000	0.000
319	C	330	PHE	0	-0.069	-0.033	130.718	0.000	0.000	0.000	0.000	0.000
320	C	331	TYR	0	0.019	-0.031	132.319	0.000	0.000	0.000	0.000	0.000
321	C	332	ALA	0	0.036	0.024	134.270	0.000	0.000	0.000	0.000	0.000
322	C	333	ASN	0	-0.054	-0.043	133.727	0.000	0.000	0.000	0.000	0.000
323	C	334	PHE	0	0.027	0.024	136.571	0.000	0.000	0.000	0.000	0.000
324	C	335	GLU	-1	-0.751	-0.860	138.490	0.002	0.002	0.000	0.000	0.000
325	C	336	ARG	1	0.910	0.949	136.692	-0.001	-0.001	0.000	0.000	0.000
326	C	337	SER	0	-0.075	-0.067	139.599	0.000	0.000	0.000	0.000	0.000
327	C	338	TYR	0	0.070	0.051	141.619	0.000	0.000	0.000	0.000	0.000
328	C	339	HIS	0	0.027	0.012	144.269	0.000	0.000	0.000	0.000	0.000
329	C	340	ASN	0	-0.088	-0.060	143.899	0.000	0.000	0.000	0.000	0.000
330	C	341	LEU	0	0.065	0.054	145.701	0.000	0.000	0.000	0.000	0.000
331	C	342	LEU	0	0.032	0.033	147.399	0.000	0.000	0.000	0.000	0.000
332	C	343	LYS	1	0.847	0.918	146.414	-0.001	-0.001	0.000	0.000	0.000
333	C	344	GLU	-1	-0.905	-0.958	148.401	0.001	0.001	0.000	0.000	0.000
334	C	345	VAL	0	0.114	0.054	150.787	0.000	0.000	0.000	0.000	0.000
335	C	346	LYS	1	0.852	0.926	152.957	-0.001	-0.001	0.000	0.000	0.000
336	C	347	ARG	1	0.923	0.970	150.697	-0.001	-0.001	0.000	0.000	0.000
337	C	348	ARG	1	0.922	0.950	148.643	-0.001	-0.001	0.000	0.000	0.000
338	C	349	LYS	1	0.872	0.942	155.456	-0.001	-0.001	0.000	0.000	0.000
339	C	350	GLU	-1	-0.894	-0.953	157.879	0.001	0.001	0.000	0.000	0.000
340	C	351	THR	0	-0.023	-0.014	156.973	0.000	0.000	0.000	0.000	0.000
341	C	352	ALA	0	0.022	0.015	159.247	0.000	0.000	0.000	0.000	0.000
342	C	353	ALA	0	0.019	0.005	161.387	0.000	0.000	0.000	0.000	0.000
343	C	354	LYS	1	0.844	0.937	162.161	-0.001	-0.001	0.000	0.000	0.000
344	C	355	LEU	0	0.065	0.003	160.359	0.000	0.000	0.000	0.000	0.000
345	C	356	SER	0	0.023	0.016	164.078	0.000	0.000	0.000	0.000	0.000
346	C	357	GLN	0	0.006	0.011	166.999	0.000	0.000	0.000	0.000	0.000
347	C	358	ILE	0	0.005	0.008	164.653	0.000	0.000	0.000	0.000	0.000
348	C	359	LEU	0	-0.008	0.010	165.991	0.000	0.000	0.000	0.000	0.000
349	C	360	LYS	1	0.975	0.986	169.912	-0.001	-0.001	0.000	0.000	0.000
350	C	361	SER	0	-0.052	-0.013	171.938	0.000	0.000	0.000	0.000	0.000
351	C	362	CYS	0	0.026	-0.010	171.202	0.000	0.000	0.000	0.000	0.000
352	C	363	GLU	-1	-0.869	-0.941	173.573	0.000	0.000	0.000	0.000	0.000
353	C	364	THR	0	0.006	0.001	175.469	0.000	0.000	0.000	0.000	0.000
354	C	365	GLN	0	-0.010	0.000	176.225	0.000	0.000	0.000	0.000	0.000
355	C	366	LEU	0	-0.019	-0.002	174.614	0.000	0.000	0.000	0.000	0.000
356	C	367	GLU	-1	-0.906	-0.947	178.970	0.000	0.000	0.000	0.000	0.000
357	C	368	GLN	0	-0.048	-0.020	181.381	0.000	0.000	0.000	0.000	0.000
358	C	369	ILE	0	-0.029	-0.022	179.699	0.000	0.000	0.000	0.000	0.000
359	C	370	ASN	0	0.038	0.011	182.692	0.000	0.000	0.000	0.000	0.000
360	C	371	THR	0	-0.036	-0.020	184.444	0.000	0.000	0.000	0.000	0.000
361	C	372	ALA	0	-0.035	-0.024	186.931	0.000	0.000	0.000	0.000	0.000
362	C	373	ASP	-1	-0.773	-0.876	186.140	0.000	0.000	0.000	0.000	0.000
363	C	374	LEU	0	-0.016	-0.005	187.293	0.000	0.000	0.000	0.000	0.000
364	C	375	ARG	1	0.840	0.922	190.163	0.000	0.000	0.000	0.000	0.000
365	C	376	GLU	-1	-0.882	-0.947	191.171	0.000	0.000	0.000	0.000	0.000
366	C	377	ARG	1	0.849	0.918	186.155	0.000	0.000	0.000	0.000	0.000
367	C	378	GLN	0	-0.001	-0.005	193.315	0.000	0.000	0.000	0.000	0.000
368	C	379	MET	0	-0.047	-0.026	195.904	0.000	0.000	0.000	0.000	0.000
369	C	380	PHE	0	0.019	0.031	195.421	0.000	0.000	0.000	0.000	0.000
370	C	381	LEU	0	-0.016	-0.025	195.748	0.000	0.000	0.000	0.000	0.000
371	C	382	LEU	0	-0.088	-0.042	198.497	0.000	0.000	0.000	0.000	0.000
372	C	383	GLU	-1	-0.953	-0.973	200.706	0.000	0.000	0.000	0.000	0.000
373	C	384	ASN	0	-0.054	-0.015	199.810	0.000	0.000	0.000	0.000	0.000
374	C	385	GLY	0	0.065	0.035	200.322	0.000	0.000	0.000	0.000	0.000
375	C	386	ASN	0	-0.022	-0.020	201.293	0.000	0.000	0.000	0.000	0.000
376	C	387	TYR	0	-0.032	-0.009	203.947	0.000	0.000	0.000	0.000	0.000
377	C	388	LEU	0	-0.052	-0.027	198.127	0.000	0.000	0.000	0.000	0.000
378	C	389	PRO	0	-0.014	0.008	199.197	0.000	0.000	0.000	0.000	0.000
379	C	390	GLU	-1	-0.879	-0.956	194.225	0.000	0.000	0.000	0.000	0.000
380	C	391	THR	0	-0.036	-0.038	194.951	0.000	0.000	0.000	0.000	0.000
381	C	392	ILE	0	-0.038	-0.011	194.861	0.000	0.000	0.000	0.000	0.000
382	C	393	TRP	0	-0.034	-0.027	187.559	0.000	0.000	0.000	0.000	0.000
383	C	394	PRO	0	-0.015	-0.012	189.997	0.000	0.000	0.000	0.000	0.000
384	C	395	ASP	-1	-0.931	-0.948	188.756	0.000	0.000	0.000	0.000	0.000
385	C	396	GLU	-1	-0.932	-0.977	185.846	0.000	0.000	0.000	0.000	0.000
386	C	397	ILE	0	-0.060	-0.011	189.899	0.000	0.000	0.000	0.000	0.000
387	C	398	GLY	0	0.015	-0.003	193.183	0.000	0.000	0.000	0.000	0.000
388	C	399	SER	0	0.048	0.040	187.133	0.000	0.000	0.000	0.000	0.000
389	C	400	LEU	0	-0.047	-0.025	189.631	0.000	0.000	0.000	0.000	0.000
390	C	401	SER	0	-0.036	-0.019	184.755	0.000	0.000	0.000	0.000	0.000
391	C	402	PRO	0	0.002	-0.001	181.956	0.000	0.000	0.000	0.000	0.000
392	C	403	LEU	0	0.026	0.010	181.130	0.000	0.000	0.000	0.000	0.000
393	C	404	TYR	0	-0.037	-0.007	176.168	0.000	0.000	0.000	0.000	0.000
394	C	405	THR	0	0.012	0.005	174.510	0.000	0.000	0.000	0.000	0.000
395	C	406	LEU	0	-0.020	-0.011	171.146	0.000	0.000	0.000	0.000	0.000
396	C	407	ASN	0	-0.004	-0.015	170.566	0.000	0.000	0.000	0.000	0.000
397	C	408	TYR	0	-0.034	-0.009	167.633	0.000	0.000	0.000	0.000	0.000
398	C	409	GLU	-1	-0.807	-0.907	163.884	0.001	0.001	0.000	0.000	0.000
399	C	410	VAL	0	-0.047	-0.017	162.889	0.000	0.000	0.000	0.000	0.000
400	C	411	ARG	1	0.946	0.981	154.289	-0.001	-0.001	0.000	0.000	0.000
401	C	412	LYS	1	0.849	0.919	161.562	-0.001	-0.001	0.000	0.000	0.000
402	C	413	VAL	-1	-0.837	-0.906	155.207	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:1:ACE )