FMO DATABASE

FMODB ID: R13L8

Calculation Name: 4I36-D-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I36

Chain ID: D

ChEMBL ID:

UniProt ID: P00512

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	319
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4354087.590926
FMO2-HF: Nuclear repulsion	4234966.829331
FMO2-HF: Total energy	-119120.761595
FMO2-MP2: Total energy	-119470.476292

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(D:1:MET )

Summations of interaction energy for fragment #1(D: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.
-21.756	-8.563	14.561	-9.273	-18.477	-0.055

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : -0.013

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	D	3	ARG	1	0.850	0.940	3.074	-1.183	1.253	0.024	-1.201	-1.259	0.000
4	D	4	ILE	0	0.019	0.029	2.926	0.066	0.695	2.270	-0.761	-2.137	0.002
5	D	5	GLY	0	0.015	0.007	5.149	-1.149	-1.139	0.000	-0.019	0.009	0.000
6	D	6	VAL	0	-0.018	-0.005	8.445	0.151	0.151	0.000	0.000	0.000	0.000
7	D	7	LEU	0	-0.015	0.025	11.213	-0.105	-0.105	0.000	0.000	0.000	0.000
8	D	8	THR	0	0.035	0.022	14.078	-0.004	-0.004	0.000	0.000	0.000	0.000
9	D	9	SER	0	-0.063	-0.044	17.073	-0.021	-0.021	0.000	0.000	0.000	0.000
10	D	10	GLY	0	0.037	0.033	18.813	-0.006	-0.006	0.000	0.000	0.000	0.000
11	D	11	GLY	0	-0.017	0.000	22.114	0.006	0.006	0.000	0.000	0.000	0.000
12	D	12	ALA	0	0.026	-0.001	23.357	0.008	0.008	0.000	0.000	0.000	0.000
13	D	13	SER	0	0.053	0.004	22.698	-0.013	-0.013	0.000	0.000	0.000	0.000
14	D	14	PRO	0	0.004	0.021	23.731	0.014	0.014	0.000	0.000	0.000	0.000
15	D	15	GLY	0	0.078	0.023	23.191	-0.002	-0.002	0.000	0.000	0.000	0.000
16	D	16	MET	0	-0.020	0.002	19.617	0.019	0.019	0.000	0.000	0.000	0.000
17	D	17	ASN	0	0.057	0.034	18.830	0.045	0.045	0.000	0.000	0.000	0.000
18	D	18	ALA	0	-0.015	-0.001	19.467	0.013	0.013	0.000	0.000	0.000	0.000
19	D	19	ALA	0	0.033	0.026	16.225	0.008	0.008	0.000	0.000	0.000	0.000
20	D	20	ILE	0	0.006	0.003	14.901	0.050	0.050	0.000	0.000	0.000	0.000
21	D	21	ARG	1	0.943	0.968	14.745	-0.067	-0.067	0.000	0.000	0.000	0.000
22	D	22	SER	0	-0.090	-0.059	15.175	0.003	0.003	0.000	0.000	0.000	0.000
23	D	23	VAL	0	0.044	0.024	9.663	-0.002	-0.002	0.000	0.000	0.000	0.000
24	D	24	VAL	0	0.003	-0.003	10.305	0.062	0.062	0.000	0.000	0.000	0.000
25	D	25	ARG	1	0.856	0.920	11.503	-0.154	-0.154	0.000	0.000	0.000	0.000
26	D	26	LYS	1	0.874	0.961	9.668	-0.052	-0.052	0.000	0.000	0.000	0.000
27	D	27	ALA	0	0.041	0.018	7.030	-0.088	-0.088	0.000	0.000	0.000	0.000
28	D	28	ILE	0	0.025	0.015	8.105	-0.268	-0.268	0.000	0.000	0.000	0.000
29	D	29	TYR	0	-0.073	-0.021	10.565	-0.059	-0.059	0.000	0.000	0.000	0.000
30	D	30	HIS	0	-0.015	-0.010	6.978	0.071	0.071	0.000	0.000	0.000	0.000
31	D	31	GLY	0	-0.010	0.003	6.989	-0.247	-0.247	0.000	0.000	0.000	0.000
32	D	32	VAL	0	-0.040	-0.016	3.598	-0.556	-0.158	0.013	-0.103	-0.308	0.000
33	D	33	GLU	-1	-0.909	-0.972	6.340	0.430	0.430	0.000	0.000	0.000	0.000
34	D	34	VAL	0	0.021	0.004	6.499	0.303	0.303	0.000	0.000	0.000	0.000
35	D	35	TYR	0	-0.036	-0.032	8.926	-0.199	-0.199	0.000	0.000	0.000	0.000
36	D	36	GLY	0	-0.001	0.002	10.928	0.112	0.112	0.000	0.000	0.000	0.000
37	D	37	VAL	0	0.001	-0.003	12.290	-0.039	-0.039	0.000	0.000	0.000	0.000
38	D	38	TYR	0	-0.016	-0.011	15.114	-0.019	-0.019	0.000	0.000	0.000	0.000
39	D	39	HIS	0	0.021	-0.012	18.775	-0.004	-0.004	0.000	0.000	0.000	0.000
40	D	40	GLY	0	0.058	0.026	17.200	-0.016	-0.016	0.000	0.000	0.000	0.000
41	D	41	TYR	0	-0.012	-0.041	12.899	0.015	0.015	0.000	0.000	0.000	0.000
42	D	42	ALA	0	-0.007	-0.008	17.184	-0.008	-0.008	0.000	0.000	0.000	0.000
43	D	43	GLY	0	0.045	0.022	18.845	-0.009	-0.009	0.000	0.000	0.000	0.000
44	D	44	LEU	0	-0.051	-0.016	12.347	0.003	0.003	0.000	0.000	0.000	0.000
45	D	45	ILE	0	-0.021	-0.013	16.035	-0.004	-0.004	0.000	0.000	0.000	0.000
46	D	46	ALA	0	-0.043	-0.016	18.343	-0.009	-0.009	0.000	0.000	0.000	0.000
47	D	47	GLY	0	0.021	0.023	17.477	-0.007	-0.007	0.000	0.000	0.000	0.000
48	D	48	ASN	0	-0.079	-0.033	18.549	0.006	0.006	0.000	0.000	0.000	0.000
49	D	49	ILE	0	0.001	-0.002	12.897	0.034	0.034	0.000	0.000	0.000	0.000
50	D	50	LYS	1	0.957	0.973	15.090	-0.173	-0.173	0.000	0.000	0.000	0.000
51	D	51	LYS	1	0.892	0.972	11.729	-0.015	-0.015	0.000	0.000	0.000	0.000
52	D	52	LEU	0	-0.048	-0.016	12.964	-0.029	-0.029	0.000	0.000	0.000	0.000
53	D	53	GLU	-1	-0.893	-0.956	13.601	0.082	0.082	0.000	0.000	0.000	0.000
54	D	54	VAL	0	0.027	-0.002	15.349	0.016	0.016	0.000	0.000	0.000	0.000
55	D	55	GLY	0	-0.024	-0.022	16.934	0.003	0.003	0.000	0.000	0.000	0.000
56	D	56	ASP	-1	-0.813	-0.887	17.663	0.130	0.130	0.000	0.000	0.000	0.000
57	D	57	VAL	0	-0.046	-0.026	16.364	0.006	0.006	0.000	0.000	0.000	0.000
58	D	58	GLY	0	-0.074	-0.050	19.381	-0.007	-0.007	0.000	0.000	0.000	0.000
59	D	59	ASP	-1	-0.873	-0.927	22.046	0.055	0.055	0.000	0.000	0.000	0.000
60	D	60	ILE	0	-0.021	-0.020	19.132	-0.003	-0.003	0.000	0.000	0.000	0.000
61	D	61	ILE	0	-0.031	-0.004	21.964	0.002	0.002	0.000	0.000	0.000	0.000
62	D	62	HIS	0	0.019	0.009	23.365	0.002	0.002	0.000	0.000	0.000	0.000
63	D	63	ARG	1	0.933	0.988	25.531	-0.072	-0.072	0.000	0.000	0.000	0.000
64	D	64	GLY	0	0.082	0.042	25.460	0.007	0.007	0.000	0.000	0.000	0.000
65	D	65	GLY	0	-0.019	-0.014	25.677	0.003	0.003	0.000	0.000	0.000	0.000
66	D	66	THR	0	-0.004	-0.028	19.833	0.009	0.009	0.000	0.000	0.000	0.000
67	D	67	ILE	0	0.015	-0.003	18.739	-0.008	-0.008	0.000	0.000	0.000	0.000
68	D	68	LEU	0	-0.008	0.015	15.427	0.000	0.000	0.000	0.000	0.000	0.000
69	D	69	TYR	0	-0.013	0.001	19.716	-0.010	-0.010	0.000	0.000	0.000	0.000
70	D	70	THR	0	-0.044	-0.043	20.212	0.017	0.017	0.000	0.000	0.000	0.000
71	D	71	ALA	0	0.033	0.004	21.416	-0.012	-0.012	0.000	0.000	0.000	0.000
72	D	72	ARG	1	0.946	0.979	21.723	-0.035	-0.035	0.000	0.000	0.000	0.000
73	D	73	CYS	0	0.000	0.025	19.857	-0.003	-0.003	0.000	0.000	0.000	0.000
74	D	74	PRO	0	0.019	0.007	21.520	-0.003	-0.003	0.000	0.000	0.000	0.000
75	D	75	GLU	-1	-0.699	-0.842	21.993	0.029	0.029	0.000	0.000	0.000	0.000
76	D	76	PHE	0	0.034	0.001	13.291	-0.007	-0.007	0.000	0.000	0.000	0.000
77	D	77	LYS	1	0.806	0.910	18.564	-0.040	-0.040	0.000	0.000	0.000	0.000
78	D	78	THR	0	-0.014	-0.015	20.953	-0.009	-0.009	0.000	0.000	0.000	0.000
79	D	79	GLU	-1	-0.820	-0.934	19.309	-0.075	-0.075	0.000	0.000	0.000	0.000
80	D	80	GLU	-1	-0.894	-0.939	19.239	0.003	0.003	0.000	0.000	0.000	0.000
81	D	81	GLY	0	0.031	0.012	19.622	0.006	0.006	0.000	0.000	0.000	0.000
82	D	82	GLN	0	-0.026	-0.019	15.269	0.000	0.000	0.000	0.000	0.000	0.000
83	D	83	LYS	1	0.878	0.946	14.870	0.107	0.107	0.000	0.000	0.000	0.000
84	D	84	LYS	1	0.928	0.961	16.095	-0.018	-0.018	0.000	0.000	0.000	0.000
85	D	85	GLY	0	-0.001	-0.007	14.532	0.020	0.020	0.000	0.000	0.000	0.000
86	D	86	ILE	0	-0.021	-0.016	10.502	0.039	0.039	0.000	0.000	0.000	0.000
87	D	87	GLU	-1	-0.968	-0.978	12.079	0.030	0.030	0.000	0.000	0.000	0.000
88	D	88	GLN	0	0.009	0.004	14.425	0.027	0.027	0.000	0.000	0.000	0.000
89	D	89	LEU	0	-0.020	0.001	8.615	0.028	0.028	0.000	0.000	0.000	0.000
90	D	90	LYS	1	0.982	0.992	10.011	0.186	0.186	0.000	0.000	0.000	0.000
91	D	91	LYS	1	0.929	0.982	10.990	-0.103	-0.103	0.000	0.000	0.000	0.000
92	D	92	HIS	0	-0.064	-0.039	11.686	-0.030	-0.030	0.000	0.000	0.000	0.000
93	D	93	GLY	0	-0.014	-0.007	9.046	0.025	0.025	0.000	0.000	0.000	0.000
94	D	94	ILE	0	-0.070	-0.029	6.335	-0.018	-0.018	0.000	0.000	0.000	0.000
95	D	95	GLU	-1	-0.798	-0.923	2.409	-8.139	-3.427	3.486	-3.711	-4.487	-0.037
96	D	96	GLY	0	0.049	0.016	2.529	-3.203	-1.813	2.182	-1.373	-2.199	-0.009
97	D	97	LEU	0	-0.049	-0.017	3.327	0.919	0.374	0.028	0.809	-0.292	0.000
98	D	98	VAL	0	0.027	0.012	6.559	-0.285	-0.285	0.000	0.000	0.000	0.000
99	D	99	VAL	0	-0.007	-0.014	8.780	-0.060	-0.060	0.000	0.000	0.000	0.000
100	D	100	ILE	0	-0.003	-0.001	11.915	-0.045	-0.045	0.000	0.000	0.000	0.000
101	D	101	GLY	0	0.018	-0.010	15.106	-0.007	-0.007	0.000	0.000	0.000	0.000
102	D	102	GLY	0	0.077	0.046	18.098	-0.008	-0.008	0.000	0.000	0.000	0.000
103	D	103	ASP	-1	-0.748	-0.854	18.773	0.030	0.030	0.000	0.000	0.000	0.000
104	D	104	GLY	0	-0.043	-0.037	19.190	-0.006	-0.006	0.000	0.000	0.000	0.000
105	D	105	SER	0	-0.119	-0.080	15.933	0.006	0.006	0.000	0.000	0.000	0.000
106	D	106	TYR	0	0.151	0.059	14.651	0.002	0.002	0.000	0.000	0.000	0.000
107	D	107	GLN	0	0.003	0.014	14.887	-0.035	-0.035	0.000	0.000	0.000	0.000
108	D	108	GLY	0	-0.041	-0.021	15.006	-0.020	-0.020	0.000	0.000	0.000	0.000
109	D	109	ALA	0	0.049	0.014	10.848	-0.011	-0.011	0.000	0.000	0.000	0.000
110	D	110	LYS	1	0.924	0.968	10.900	0.038	0.038	0.000	0.000	0.000	0.000
111	D	111	LYS	1	0.869	0.941	12.899	0.042	0.042	0.000	0.000	0.000	0.000
112	D	112	LEU	0	0.027	0.005	9.205	-0.016	-0.016	0.000	0.000	0.000	0.000
113	D	113	THR	0	-0.029	0.007	7.413	-0.066	-0.066	0.000	0.000	0.000	0.000
114	D	114	GLU	-1	-0.837	-0.917	9.629	-0.202	-0.202	0.000	0.000	0.000	0.000
115	D	115	HIS	0	-0.059	-0.019	11.842	0.004	0.004	0.000	0.000	0.000	0.000
116	D	116	GLY	0	-0.032	-0.009	9.441	0.018	0.018	0.000	0.000	0.000	0.000
117	D	117	PHE	0	-0.063	-0.028	5.657	-0.287	-0.287	0.000	0.000	0.000	0.000
118	D	118	PRO	0	0.032	0.022	2.156	0.103	-0.286	3.032	-0.749	-1.893	0.000
119	D	119	CYS	0	-0.081	-0.033	4.268	0.448	0.576	0.000	-0.017	-0.111	0.000
120	D	120	VAL	0	0.044	0.027	6.175	-0.131	-0.131	0.000	0.000	0.000	0.000
121	D	121	GLY	0	-0.006	0.001	8.541	0.115	0.115	0.000	0.000	0.000	0.000
122	D	122	VAL	0	0.010	-0.012	12.058	-0.013	-0.013	0.000	0.000	0.000	0.000
123	D	123	PRO	0	0.036	0.024	14.462	0.005	0.005	0.000	0.000	0.000	0.000
124	D	124	GLY	0	-0.039	-0.020	18.169	0.001	0.001	0.000	0.000	0.000	0.000
125	D	125	THR	0	0.000	-0.025	19.977	0.002	0.002	0.000	0.000	0.000	0.000
126	D	126	ILE	0	0.005	0.002	23.427	-0.001	-0.001	0.000	0.000	0.000	0.000
127	D	127	ASP	-1	-0.909	-0.963	26.687	0.031	0.031	0.000	0.000	0.000	0.000
128	D	128	ASN	0	-0.042	-0.021	25.594	0.000	0.000	0.000	0.000	0.000	0.000
129	D	129	ASP	-1	-0.874	-0.929	24.931	0.019	0.019	0.000	0.000	0.000	0.000
130	D	130	ILE	0	-0.043	-0.005	19.184	0.002	0.002	0.000	0.000	0.000	0.000
131	D	131	PRO	0	0.009	0.006	20.501	-0.002	-0.002	0.000	0.000	0.000	0.000
132	D	132	GLY	0	0.001	-0.002	19.705	0.003	0.003	0.000	0.000	0.000	0.000
133	D	133	THR	0	-0.054	-0.050	20.021	0.002	0.002	0.000	0.000	0.000	0.000
134	D	134	ASP	-1	-0.807	-0.894	21.936	-0.008	-0.008	0.000	0.000	0.000	0.000
135	D	135	PHE	0	-0.025	-0.023	23.960	0.002	0.002	0.000	0.000	0.000	0.000
136	D	136	THR	0	-0.018	-0.003	21.906	0.003	0.003	0.000	0.000	0.000	0.000
137	D	137	ILE	0	-0.076	-0.031	18.377	0.001	0.001	0.000	0.000	0.000	0.000
138	D	138	GLY	0	0.017	0.002	22.575	0.007	0.007	0.000	0.000	0.000	0.000
139	D	139	PHE	0	0.010	0.015	25.732	-0.005	-0.005	0.000	0.000	0.000	0.000
140	D	140	ASP	-1	-0.766	-0.849	27.902	0.029	0.029	0.000	0.000	0.000	0.000
141	D	141	THR	0	-0.028	-0.050	28.159	-0.002	-0.002	0.000	0.000	0.000	0.000
142	D	142	ALA	0	0.015	0.011	29.920	-0.003	-0.003	0.000	0.000	0.000	0.000
143	D	143	LEU	0	-0.024	-0.009	31.758	-0.003	-0.003	0.000	0.000	0.000	0.000
144	D	144	ASN	0	-0.029	-0.033	32.971	-0.004	-0.004	0.000	0.000	0.000	0.000
145	D	145	THR	0	-0.049	-0.019	33.604	-0.001	-0.001	0.000	0.000	0.000	0.000
146	D	146	VAL	0	-0.028	-0.018	35.647	-0.001	-0.001	0.000	0.000	0.000	0.000
147	D	147	ILE	0	0.018	0.000	37.965	-0.002	-0.002	0.000	0.000	0.000	0.000
148	D	148	ASP	-1	-0.864	-0.879	39.343	0.023	0.023	0.000	0.000	0.000	0.000
149	D	149	ALA	0	-0.006	-0.014	40.732	-0.001	-0.001	0.000	0.000	0.000	0.000
150	D	150	ILE	0	-0.047	-0.024	41.346	-0.001	-0.001	0.000	0.000	0.000	0.000
151	D	151	ASP	-1	-0.920	-0.972	43.484	0.015	0.015	0.000	0.000	0.000	0.000
152	D	152	LYS	1	0.849	0.904	43.256	-0.022	-0.022	0.000	0.000	0.000	0.000
153	D	153	ILE	0	0.000	0.003	46.000	-0.001	-0.001	0.000	0.000	0.000	0.000
154	D	154	ARG	1	0.792	0.888	46.963	-0.011	-0.011	0.000	0.000	0.000	0.000
155	D	155	ASP	-1	-0.920	-0.946	50.239	0.012	0.012	0.000	0.000	0.000	0.000
156	D	156	THR	0	-0.091	-0.062	51.427	0.000	0.000	0.000	0.000	0.000	0.000
157	D	157	ALA	0	-0.037	-0.001	53.997	0.000	0.000	0.000	0.000	0.000	0.000
158	D	158	THR	0	0.009	0.027	56.688	0.000	0.000	0.000	0.000	0.000	0.000
159	D	159	SER	0	-0.037	-0.031	59.123	0.000	0.000	0.000	0.000	0.000	0.000
160	D	160	HIS	0	-0.034	-0.025	61.264	0.000	0.000	0.000	0.000	0.000	0.000
161	D	161	GLU	-1	-0.843	-0.899	56.343	0.010	0.010	0.000	0.000	0.000	0.000
162	D	162	ARG	1	0.939	0.984	55.502	-0.005	-0.005	0.000	0.000	0.000	0.000
163	D	163	THR	0	-0.020	-0.013	52.850	0.000	0.000	0.000	0.000	0.000	0.000
164	D	164	TYR	0	0.045	0.018	48.950	0.001	0.001	0.000	0.000	0.000	0.000
165	D	165	VAL	0	-0.011	0.005	45.807	0.000	0.000	0.000	0.000	0.000	0.000
166	D	166	ILE	0	0.008	-0.001	41.462	0.001	0.001	0.000	0.000	0.000	0.000
167	D	167	GLU	-1	-0.858	-0.930	39.553	0.016	0.016	0.000	0.000	0.000	0.000
168	D	168	VAL	0	-0.032	-0.021	36.591	0.002	0.002	0.000	0.000	0.000	0.000
169	D	169	MET	0	-0.072	-0.048	32.214	0.001	0.001	0.000	0.000	0.000	0.000
170	D	170	GLY	0	0.057	0.018	32.685	-0.001	-0.001	0.000	0.000	0.000	0.000
171	D	171	ARG	1	0.725	0.856	31.686	-0.019	-0.019	0.000	0.000	0.000	0.000
172	D	172	HIS	0	0.046	0.007	29.610	-0.004	-0.004	0.000	0.000	0.000	0.000
173	D	173	ALA	0	0.045	0.046	29.672	-0.003	-0.003	0.000	0.000	0.000	0.000
174	D	174	GLY	0	-0.012	-0.023	31.783	0.003	0.003	0.000	0.000	0.000	0.000
175	D	175	ASP	-1	-0.821	-0.889	30.467	0.009	0.009	0.000	0.000	0.000	0.000
176	D	176	ILE	0	0.051	0.018	30.516	0.000	0.000	0.000	0.000	0.000	0.000
177	D	177	ALA	0	0.017	0.023	33.787	0.000	0.000	0.000	0.000	0.000	0.000
178	D	178	LEU	0	-0.012	0.001	35.628	-0.001	-0.001	0.000	0.000	0.000	0.000
179	D	179	TRP	0	0.036	-0.001	32.430	0.000	0.000	0.000	0.000	0.000	0.000
180	D	180	SER	0	-0.026	-0.025	36.380	0.000	0.000	0.000	0.000	0.000	0.000
181	D	181	GLY	0	0.053	0.016	38.008	0.000	0.000	0.000	0.000	0.000	0.000
182	D	182	LEU	0	-0.033	-0.014	38.842	-0.001	-0.001	0.000	0.000	0.000	0.000
183	D	183	ALA	0	-0.038	-0.014	38.501	0.000	0.000	0.000	0.000	0.000	0.000
184	D	184	GLY	0	0.043	0.027	40.612	0.000	0.000	0.000	0.000	0.000	0.000
185	D	185	GLY	0	-0.009	0.016	42.985	0.000	0.000	0.000	0.000	0.000	0.000
186	D	186	ALA	0	-0.060	-0.033	44.267	0.000	0.000	0.000	0.000	0.000	0.000
187	D	187	GLU	-1	-0.893	-0.945	46.016	0.004	0.004	0.000	0.000	0.000	0.000
188	D	188	THR	0	0.013	0.005	46.427	-0.001	-0.001	0.000	0.000	0.000	0.000
189	D	189	ILE	0	0.004	0.014	40.272	0.001	0.001	0.000	0.000	0.000	0.000
190	D	190	LEU	0	-0.043	-0.013	42.585	-0.001	-0.001	0.000	0.000	0.000	0.000
191	D	191	ILE	0	-0.033	-0.011	37.451	0.002	0.002	0.000	0.000	0.000	0.000
192	D	192	PRO	0	0.004	-0.007	35.225	-0.001	-0.001	0.000	0.000	0.000	0.000
193	D	193	GLU	-1	-0.786	-0.895	33.651	0.002	0.002	0.000	0.000	0.000	0.000
194	D	194	ALA	0	-0.044	-0.023	37.557	-0.002	-0.002	0.000	0.000	0.000	0.000
195	D	195	ASP	-1	-0.883	-0.925	41.110	-0.003	-0.003	0.000	0.000	0.000	0.000
196	D	196	TYR	0	-0.046	-0.041	44.163	0.000	0.000	0.000	0.000	0.000	0.000
197	D	197	ASP	-1	-0.825	-0.920	46.853	-0.001	-0.001	0.000	0.000	0.000	0.000
198	D	198	MET	0	0.003	-0.001	50.577	0.000	0.000	0.000	0.000	0.000	0.000
199	D	199	ASN	0	0.003	-0.002	51.795	0.001	0.001	0.000	0.000	0.000	0.000
200	D	200	ASP	-1	-0.869	-0.939	51.056	0.000	0.000	0.000	0.000	0.000	0.000
201	D	201	VAL	0	-0.042	-0.015	49.223	0.000	0.000	0.000	0.000	0.000	0.000
202	D	202	ILE	0	0.031	0.017	51.978	0.000	0.000	0.000	0.000	0.000	0.000
203	D	203	ALA	0	-0.002	0.003	55.407	0.000	0.000	0.000	0.000	0.000	0.000
204	D	204	ARG	1	0.821	0.902	49.639	-0.002	-0.002	0.000	0.000	0.000	0.000
205	D	205	LEU	0	0.040	0.014	53.506	0.000	0.000	0.000	0.000	0.000	0.000
206	D	206	LYS	1	0.916	0.960	55.611	-0.003	-0.003	0.000	0.000	0.000	0.000
207	D	207	ARG	1	0.970	1.001	54.329	-0.001	-0.001	0.000	0.000	0.000	0.000
208	D	208	GLY	0	-0.001	-0.004	56.721	0.000	0.000	0.000	0.000	0.000	0.000
209	D	209	HIS	0	-0.009	-0.015	57.715	0.000	0.000	0.000	0.000	0.000	0.000
210	D	210	GLU	-1	-0.929	-0.963	60.196	0.003	0.003	0.000	0.000	0.000	0.000
211	D	211	ARG	1	0.885	0.955	55.048	-0.004	-0.004	0.000	0.000	0.000	0.000
212	D	212	GLY	0	0.017	0.010	61.551	0.000	0.000	0.000	0.000	0.000	0.000
213	D	213	LYS	1	0.827	0.935	51.404	-0.005	-0.005	0.000	0.000	0.000	0.000
214	D	214	LYS	1	0.984	0.975	55.513	-0.007	-0.007	0.000	0.000	0.000	0.000
215	D	215	HIS	0	-0.009	0.000	51.817	0.000	0.000	0.000	0.000	0.000	0.000
216	D	216	SER	0	-0.065	-0.050	52.059	0.000	0.000	0.000	0.000	0.000	0.000
217	D	217	ILE	0	0.019	0.023	45.937	0.000	0.000	0.000	0.000	0.000	0.000
218	D	218	ILE	0	0.008	-0.004	46.218	-0.001	-0.001	0.000	0.000	0.000	0.000
219	D	219	ILE	0	0.022	0.013	40.083	0.001	0.001	0.000	0.000	0.000	0.000
220	D	220	VAL	0	0.013	0.005	41.777	-0.001	-0.001	0.000	0.000	0.000	0.000
221	D	221	ALA	0	0.046	0.018	36.593	0.002	0.002	0.000	0.000	0.000	0.000
222	D	222	GLU	-1	-0.744	-0.861	33.590	0.023	0.023	0.000	0.000	0.000	0.000
223	D	223	GLY	0	-0.074	-0.050	36.429	-0.001	-0.001	0.000	0.000	0.000	0.000
224	D	224	VAL	0	-0.065	0.004	37.127	-0.002	-0.002	0.000	0.000	0.000	0.000
225	D	225	GLY	0	0.023	0.009	40.624	-0.001	-0.001	0.000	0.000	0.000	0.000
226	D	226	SER	0	-0.039	-0.006	41.867	0.001	0.001	0.000	0.000	0.000	0.000
227	D	227	GLY	0	0.077	0.012	43.409	-0.001	-0.001	0.000	0.000	0.000	0.000
228	D	228	VAL	0	-0.029	-0.021	45.161	-0.001	-0.001	0.000	0.000	0.000	0.000
229	D	229	ASP	-1	-0.941	-0.955	47.057	0.006	0.006	0.000	0.000	0.000	0.000
230	D	230	PHE	0	0.084	0.030	44.398	-0.001	-0.001	0.000	0.000	0.000	0.000
231	D	231	GLY	0	-0.001	-0.004	49.087	-0.001	-0.001	0.000	0.000	0.000	0.000
232	D	232	ARG	1	0.943	0.962	50.206	-0.009	-0.009	0.000	0.000	0.000	0.000
233	D	233	GLN	0	-0.035	-0.017	49.404	-0.001	-0.001	0.000	0.000	0.000	0.000
234	D	234	ILE	0	0.015	-0.005	50.443	-0.001	-0.001	0.000	0.000	0.000	0.000
235	D	235	GLN	0	0.024	0.029	54.432	0.000	0.000	0.000	0.000	0.000	0.000
236	D	236	GLU	-1	-0.962	-0.980	56.921	0.004	0.004	0.000	0.000	0.000	0.000
237	D	237	ALA	0	-0.009	0.001	57.210	0.000	0.000	0.000	0.000	0.000	0.000
238	D	238	THR	0	-0.134	-0.079	57.476	0.000	0.000	0.000	0.000	0.000	0.000
239	D	239	GLY	0	0.017	0.020	60.106	0.000	0.000	0.000	0.000	0.000	0.000
240	D	240	PHE	0	-0.044	-0.028	57.817	0.000	0.000	0.000	0.000	0.000	0.000
241	D	241	GLU	-1	-0.859	-0.922	57.736	0.008	0.008	0.000	0.000	0.000	0.000
242	D	242	THR	0	-0.039	-0.017	51.884	0.000	0.000	0.000	0.000	0.000	0.000
243	D	243	ARG	1	0.732	0.848	51.667	-0.009	-0.009	0.000	0.000	0.000	0.000
244	D	244	VAL	0	0.017	0.001	46.331	0.000	0.000	0.000	0.000	0.000	0.000
245	D	245	THR	0	-0.024	-0.002	42.810	0.001	0.001	0.000	0.000	0.000	0.000
246	D	246	VAL	0	0.022	0.009	40.403	0.000	0.000	0.000	0.000	0.000	0.000
247	D	247	LEU	0	0.022	0.021	37.925	0.001	0.001	0.000	0.000	0.000	0.000
248	D	248	GLY	0	0.048	0.028	36.657	0.002	0.002	0.000	0.000	0.000	0.000
249	D	249	HIS	0	0.010	-0.035	31.164	0.000	0.000	0.000	0.000	0.000	0.000
250	D	250	VAL	0	0.028	0.027	32.810	0.005	0.005	0.000	0.000	0.000	0.000
251	D	251	GLN	0	0.047	0.024	32.735	0.001	0.001	0.000	0.000	0.000	0.000
252	D	252	ARG	1	0.921	0.974	27.641	-0.047	-0.047	0.000	0.000	0.000	0.000
253	D	253	GLY	0	-0.044	-0.006	28.540	0.008	0.008	0.000	0.000	0.000	0.000
254	D	254	GLY	0	0.050	0.020	30.827	-0.003	-0.003	0.000	0.000	0.000	0.000
255	D	255	SER	0	-0.116	-0.085	29.241	0.005	0.005	0.000	0.000	0.000	0.000
256	D	256	PRO	0	0.027	0.016	25.349	-0.004	-0.004	0.000	0.000	0.000	0.000
257	D	257	THR	0	0.037	-0.016	28.066	0.000	0.000	0.000	0.000	0.000	0.000
258	D	258	ALA	0	-0.009	-0.015	27.849	0.006	0.006	0.000	0.000	0.000	0.000
259	D	259	PHE	0	0.041	0.022	26.192	0.005	0.005	0.000	0.000	0.000	0.000
260	D	260	ASP	-1	-0.671	-0.802	24.825	0.061	0.061	0.000	0.000	0.000	0.000
261	D	261	ARG	1	0.833	0.908	23.194	-0.046	-0.046	0.000	0.000	0.000	0.000
262	D	262	VAL	0	-0.011	0.020	22.158	0.011	0.011	0.000	0.000	0.000	0.000
263	D	263	LEU	0	0.019	0.023	20.935	0.008	0.008	0.000	0.000	0.000	0.000
264	D	264	ALA	0	0.026	0.005	19.050	0.011	0.011	0.000	0.000	0.000	0.000
265	D	265	SER	0	-0.075	-0.068	17.538	0.033	0.033	0.000	0.000	0.000	0.000
266	D	266	ARG	1	0.954	0.991	16.718	-0.005	-0.005	0.000	0.000	0.000	0.000
267	D	267	LEU	0	0.027	0.020	15.870	0.008	0.008	0.000	0.000	0.000	0.000
268	D	268	GLY	0	0.020	0.008	13.415	0.035	0.035	0.000	0.000	0.000	0.000
269	D	269	ALA	0	-0.012	-0.013	11.768	0.111	0.111	0.000	0.000	0.000	0.000
270	D	270	ARG	1	0.939	0.961	11.218	0.081	0.081	0.000	0.000	0.000	0.000
271	D	271	ALA	0	0.019	0.003	9.363	-0.031	-0.031	0.000	0.000	0.000	0.000
272	D	272	VAL	0	-0.024	-0.014	6.294	0.203	0.203	0.000	0.000	0.000	0.000
273	D	273	GLU	-1	-0.919	-0.965	6.610	0.249	0.249	0.000	0.000	0.000	0.000
274	D	274	LEU	0	-0.011	-0.009	7.632	-0.207	-0.207	0.000	0.000	0.000	0.000
275	D	275	LEU	0	-0.023	-0.006	2.481	-1.748	-0.888	1.853	-0.480	-2.233	0.003
276	D	276	LEU	0	-0.042	-0.029	2.448	-6.045	-2.884	1.672	-1.646	-3.187	-0.014
277	D	277	GLU	-1	-0.929	-0.950	4.217	-1.388	-1.221	0.001	-0.004	-0.164	0.000
278	D	278	GLY	0	-0.042	-0.023	4.152	0.231	0.339	0.000	-0.010	-0.098	0.000
279	D	279	LYS	1	0.857	0.947	4.974	0.564	0.627	0.000	-0.002	-0.060	0.000
280	D	280	GLY	0	0.021	-0.006	4.844	-0.466	-0.401	0.000	-0.006	-0.058	0.000
281	D	281	GLY	0	0.019	0.008	6.611	0.085	0.085	0.000	0.000	0.000	0.000
282	D	282	ARG	1	0.840	0.926	9.199	0.291	0.291	0.000	0.000	0.000	0.000
283	D	283	CYS	0	0.005	0.010	10.785	0.059	0.059	0.000	0.000	0.000	0.000
284	D	284	VAL	0	-0.045	-0.018	12.118	-0.028	-0.028	0.000	0.000	0.000	0.000
285	D	285	GLY	0	0.066	0.019	14.716	0.009	0.009	0.000	0.000	0.000	0.000
286	D	286	ILE	0	-0.085	-0.042	18.446	-0.003	-0.003	0.000	0.000	0.000	0.000
287	D	287	GLN	0	0.076	0.040	21.590	-0.006	-0.006	0.000	0.000	0.000	0.000
288	D	288	ASN	0	0.006	0.005	24.103	-0.001	-0.001	0.000	0.000	0.000	0.000
289	D	289	ASN	0	-0.043	-0.027	26.069	0.002	0.002	0.000	0.000	0.000	0.000
290	D	290	GLN	0	-0.052	-0.024	22.993	-0.004	-0.004	0.000	0.000	0.000	0.000
291	D	291	LEU	0	-0.049	-0.027	17.959	0.004	0.004	0.000	0.000	0.000	0.000
292	D	292	VAL	0	0.004	0.016	18.075	-0.016	-0.016	0.000	0.000	0.000	0.000
293	D	293	ASP	-1	-0.816	-0.905	13.164	-0.132	-0.132	0.000	0.000	0.000	0.000
294	D	294	HIS	0	0.000	0.011	14.832	-0.016	-0.016	0.000	0.000	0.000	0.000
295	D	295	ASP	-1	-0.817	-0.912	13.747	-0.223	-0.223	0.000	0.000	0.000	0.000
296	D	296	ILE	0	0.000	-0.015	11.353	0.036	0.036	0.000	0.000	0.000	0.000
297	D	297	ALA	0	-0.037	-0.025	14.988	0.026	0.026	0.000	0.000	0.000	0.000
298	D	298	GLU	-1	-0.967	-0.984	17.741	-0.124	-0.124	0.000	0.000	0.000	0.000
299	D	299	ALA	0	0.014	0.014	17.901	0.014	0.014	0.000	0.000	0.000	0.000
300	D	300	LEU	0	-0.087	-0.068	17.687	0.014	0.014	0.000	0.000	0.000	0.000
301	D	301	ALA	0	-0.026	0.010	20.644	0.007	0.007	0.000	0.000	0.000	0.000
302	D	302	ASN	0	-0.074	-0.031	23.258	0.001	0.001	0.000	0.000	0.000	0.000
303	D	303	LYS	1	0.947	0.980	25.132	0.024	0.024	0.000	0.000	0.000	0.000
304	D	304	HIS	0	0.017	-0.012	26.496	-0.004	-0.004	0.000	0.000	0.000	0.000
305	D	305	THR	0	-0.081	-0.049	27.975	-0.002	-0.002	0.000	0.000	0.000	0.000
306	D	306	ILE	0	0.032	0.043	30.839	0.001	0.001	0.000	0.000	0.000	0.000
307	D	307	ASP	-1	-0.827	-0.919	33.215	-0.007	-0.007	0.000	0.000	0.000	0.000
308	D	308	GLN	0	0.038	-0.009	34.842	0.002	0.002	0.000	0.000	0.000	0.000
309	D	309	ARG	1	0.855	0.920	38.166	0.005	0.005	0.000	0.000	0.000	0.000
310	D	310	MET	0	0.017	0.008	35.917	0.001	0.001	0.000	0.000	0.000	0.000
311	D	311	TYR	0	0.004	0.005	39.000	0.000	0.000	0.000	0.000	0.000	0.000
312	D	312	ALA	0	-0.030	-0.008	40.615	0.001	0.001	0.000	0.000	0.000	0.000
313	D	313	LEU	0	0.009	-0.002	41.441	0.000	0.000	0.000	0.000	0.000	0.000
314	D	314	SER	0	-0.048	-0.047	41.913	0.001	0.001	0.000	0.000	0.000	0.000
315	D	315	LYS	1	0.908	0.957	43.961	0.001	0.001	0.000	0.000	0.000	0.000
316	D	316	GLU	-1	-0.876	-0.919	46.789	-0.003	-0.003	0.000	0.000	0.000	0.000
317	D	317	LEU	0	-0.036	-0.027	44.717	0.000	0.000	0.000	0.000	0.000	0.000
318	D	318	SER	0	-0.087	-0.009	48.090	0.000	0.000	0.000	0.000	0.000	0.000
319	D	319	ILE	-1	-0.995	-0.985	49.743	0.002	0.002	0.000	0.000	0.000	0.000

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