FMO DATABASE

FMODB ID: R9ZZ8

Calculation Name: 1K9O-I-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1K9O

Chain ID: I

ChEMBL ID:

UniProt ID: P14754

Base Structure: X-ray

Registration Date: 2023-09-20

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	376
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6195326.164497
FMO2-HF: Nuclear repulsion	6049766.933377
FMO2-HF: Total energy	-145559.231121
FMO2-MP2: Total energy	-145987.575065

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(I:11:GLY)

Summations of interaction energy for fragment #1(I:11:GLY)

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.
-2.292	1.554	0.192	-1.745	-2.293	0.003

Interaction energy analysis for fragmet #1(I:11:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.017

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	I	13	THR	0	-0.043	-0.030	2.744	-0.008	2.705	0.178	-1.260	-1.631	0.005
4	I	14	ASP	-1	-0.952	-0.985	3.573	-3.106	-1.973	0.014	-0.485	-0.662	-0.002
5	I	15	LEU	0	0.012	0.013	5.442	1.005	1.005	0.000	0.000	0.000	0.000
6	I	16	GLN	0	0.029	0.008	7.043	1.046	1.046	0.000	0.000	0.000	0.000
7	I	17	LYS	1	0.889	0.951	8.091	1.331	1.331	0.000	0.000	0.000	0.000
8	I	18	ILE	0	0.052	0.020	8.829	0.238	0.238	0.000	0.000	0.000	0.000
9	I	19	LEU	0	0.039	0.030	11.205	0.194	0.194	0.000	0.000	0.000	0.000
10	I	20	ARG	1	0.796	0.881	12.311	0.901	0.901	0.000	0.000	0.000	0.000
11	I	21	GLU	-1	-0.842	-0.908	13.809	-0.613	-0.613	0.000	0.000	0.000	0.000
12	I	22	SER	0	0.016	0.016	15.916	0.057	0.057	0.000	0.000	0.000	0.000
13	I	23	ASN	0	0.009	0.007	17.484	0.089	0.089	0.000	0.000	0.000	0.000
14	I	24	ASP	-1	-0.872	-0.926	18.517	-0.440	-0.440	0.000	0.000	0.000	0.000
15	I	25	GLN	0	-0.070	-0.045	19.861	0.086	0.086	0.000	0.000	0.000	0.000
16	I	26	PHE	0	0.055	0.011	22.032	0.039	0.039	0.000	0.000	0.000	0.000
17	I	27	THR	0	-0.001	-0.016	22.290	0.036	0.036	0.000	0.000	0.000	0.000
18	I	28	ALA	0	0.010	0.010	24.784	0.027	0.027	0.000	0.000	0.000	0.000
19	I	29	GLN	0	-0.035	-0.028	25.597	0.022	0.022	0.000	0.000	0.000	0.000
20	I	30	MET	0	0.026	0.012	26.686	0.024	0.024	0.000	0.000	0.000	0.000
21	I	31	PHE	0	-0.021	-0.012	28.818	0.021	0.021	0.000	0.000	0.000	0.000
22	I	32	SER	0	-0.001	-0.008	30.652	0.020	0.020	0.000	0.000	0.000	0.000
23	I	33	GLU	-1	-0.837	-0.905	32.116	-0.150	-0.150	0.000	0.000	0.000	0.000
24	I	34	VAL	0	0.041	0.033	32.650	0.010	0.010	0.000	0.000	0.000	0.000
25	I	35	VAL	0	-0.018	0.002	34.908	0.012	0.012	0.000	0.000	0.000	0.000
26	I	36	LYS	1	0.723	0.829	35.739	0.161	0.161	0.000	0.000	0.000	0.000
27	I	37	ALA	0	0.035	0.044	37.868	0.007	0.007	0.000	0.000	0.000	0.000
28	I	38	ASN	0	-0.092	-0.043	37.922	0.010	0.010	0.000	0.000	0.000	0.000
29	I	39	PRO	0	0.013	-0.006	40.934	0.000	0.000	0.000	0.000	0.000	0.000
30	I	40	GLY	0	-0.053	-0.019	42.866	0.004	0.004	0.000	0.000	0.000	0.000
31	I	41	GLN	0	0.024	-0.005	42.110	0.001	0.001	0.000	0.000	0.000	0.000
32	I	42	ASN	0	-0.020	-0.008	39.222	-0.005	-0.005	0.000	0.000	0.000	0.000
33	I	43	VAL	0	0.014	0.011	35.226	0.001	0.001	0.000	0.000	0.000	0.000
34	I	44	VAL	0	0.002	-0.017	31.708	-0.003	-0.003	0.000	0.000	0.000	0.000
35	I	45	LEU	0	-0.013	0.015	29.051	0.006	0.006	0.000	0.000	0.000	0.000
36	I	46	SER	0	-0.009	-0.027	25.006	-0.014	-0.014	0.000	0.000	0.000	0.000
37	I	47	ALA	0	0.025	0.017	24.654	0.001	0.001	0.000	0.000	0.000	0.000
38	I	48	PHE	0	0.073	0.032	16.862	0.004	0.004	0.000	0.000	0.000	0.000
39	I	49	SER	0	-0.010	-0.015	21.271	-0.017	-0.017	0.000	0.000	0.000	0.000
40	I	50	VAL	0	0.023	0.004	23.487	0.010	0.010	0.000	0.000	0.000	0.000
41	I	51	LEU	0	-0.001	0.010	18.893	0.004	0.004	0.000	0.000	0.000	0.000
42	I	52	PRO	0	0.021	0.008	19.183	0.000	0.000	0.000	0.000	0.000	0.000
43	I	53	PRO	0	0.011	0.000	20.742	0.012	0.012	0.000	0.000	0.000	0.000
44	I	54	LEU	0	0.017	0.013	23.159	0.022	0.022	0.000	0.000	0.000	0.000
45	I	55	GLY	0	0.016	0.008	19.728	0.010	0.010	0.000	0.000	0.000	0.000
46	I	56	GLN	0	-0.038	-0.015	20.684	-0.003	-0.003	0.000	0.000	0.000	0.000
47	I	57	LEU	0	0.002	-0.012	22.685	0.026	0.026	0.000	0.000	0.000	0.000
48	I	58	ALA	0	-0.037	-0.006	21.649	0.023	0.023	0.000	0.000	0.000	0.000
49	I	59	LEU	0	-0.002	0.001	18.732	0.001	0.001	0.000	0.000	0.000	0.000
50	I	60	ALA	0	-0.039	-0.019	23.219	0.019	0.019	0.000	0.000	0.000	0.000
51	I	61	SER	0	-0.028	-0.031	26.788	0.022	0.022	0.000	0.000	0.000	0.000
52	I	62	VAL	0	0.011	0.014	26.367	-0.012	-0.012	0.000	0.000	0.000	0.000
53	I	63	GLY	0	-0.038	-0.030	27.802	0.008	0.008	0.000	0.000	0.000	0.000
54	I	64	GLU	-1	-0.823	-0.922	27.775	-0.137	-0.137	0.000	0.000	0.000	0.000
55	I	65	SER	0	-0.048	-0.006	29.157	-0.011	-0.011	0.000	0.000	0.000	0.000
56	I	66	HIS	0	0.031	0.016	21.442	-0.023	-0.023	0.000	0.000	0.000	0.000
57	I	67	ASP	-1	-0.883	-0.945	24.001	-0.221	-0.221	0.000	0.000	0.000	0.000
58	I	68	GLU	-1	-0.900	-0.935	24.935	-0.180	-0.180	0.000	0.000	0.000	0.000
59	I	69	LEU	0	0.028	0.006	23.875	-0.014	-0.014	0.000	0.000	0.000	0.000
60	I	70	LEU	0	0.042	0.025	19.109	-0.029	-0.029	0.000	0.000	0.000	0.000
61	I	71	ARG	1	0.915	0.985	20.406	0.219	0.219	0.000	0.000	0.000	0.000
62	I	72	ALA	0	-0.011	-0.016	22.062	-0.023	-0.023	0.000	0.000	0.000	0.000
63	I	73	LEU	0	-0.049	-0.018	19.110	-0.014	-0.014	0.000	0.000	0.000	0.000
64	I	74	ALA	0	-0.053	-0.027	18.433	-0.064	-0.064	0.000	0.000	0.000	0.000
65	I	75	LEU	0	-0.010	-0.007	14.142	-0.085	-0.085	0.000	0.000	0.000	0.000
66	I	76	PRO	0	-0.011	-0.010	13.302	0.063	0.063	0.000	0.000	0.000	0.000
67	I	77	ASN	0	0.028	-0.008	14.670	0.018	0.018	0.000	0.000	0.000	0.000
68	I	78	ASP	-1	-0.855	-0.922	16.107	-0.360	-0.360	0.000	0.000	0.000	0.000
69	I	79	ASN	0	-0.034	-0.011	14.018	-0.007	-0.007	0.000	0.000	0.000	0.000
70	I	80	VAL	0	0.049	0.003	10.260	-0.010	-0.010	0.000	0.000	0.000	0.000
71	I	81	THR	0	0.004	0.003	12.190	-0.118	-0.118	0.000	0.000	0.000	0.000
72	I	82	LYS	1	0.861	0.941	13.532	0.429	0.429	0.000	0.000	0.000	0.000
73	I	83	ASP	-1	-0.846	-0.943	9.350	-0.668	-0.668	0.000	0.000	0.000	0.000
74	I	84	VAL	0	0.026	0.033	10.476	-0.157	-0.157	0.000	0.000	0.000	0.000
75	I	85	PHE	0	0.005	-0.014	11.739	-0.001	-0.001	0.000	0.000	0.000	0.000
76	I	86	ALA	0	0.003	0.008	12.511	0.075	0.075	0.000	0.000	0.000	0.000
77	I	87	ASP	-1	-0.900	-0.945	7.853	-1.965	-1.965	0.000	0.000	0.000	0.000
78	I	88	LEU	0	-0.056	-0.023	11.329	0.096	0.096	0.000	0.000	0.000	0.000
79	I	89	ASN	0	-0.070	-0.037	14.206	0.148	0.148	0.000	0.000	0.000	0.000
80	I	90	ARG	1	0.783	0.892	12.958	0.510	0.510	0.000	0.000	0.000	0.000
81	I	91	GLY	0	0.034	0.006	14.128	-0.019	-0.019	0.000	0.000	0.000	0.000
82	I	92	VAL	0	-0.014	0.007	15.901	-0.020	-0.020	0.000	0.000	0.000	0.000
83	I	93	ARG	1	0.941	0.969	19.160	0.236	0.236	0.000	0.000	0.000	0.000
84	I	94	ALA	0	-0.022	-0.014	22.047	0.007	0.007	0.000	0.000	0.000	0.000
85	I	95	VAL	0	0.013	0.006	19.374	-0.007	-0.007	0.000	0.000	0.000	0.000
86	I	96	LYS	1	0.843	0.934	20.437	0.220	0.220	0.000	0.000	0.000	0.000
87	I	97	GLY	0	0.056	0.046	23.990	-0.017	-0.017	0.000	0.000	0.000	0.000
88	I	98	VAL	0	-0.021	-0.020	24.510	0.011	0.011	0.000	0.000	0.000	0.000
89	I	99	ASP	-1	-0.820	-0.886	26.656	-0.174	-0.174	0.000	0.000	0.000	0.000
90	I	100	LEU	0	-0.003	-0.001	22.951	0.004	0.004	0.000	0.000	0.000	0.000
91	I	101	LYS	1	0.773	0.878	26.256	0.169	0.169	0.000	0.000	0.000	0.000
92	I	102	MET	0	-0.003	0.009	23.053	-0.004	-0.004	0.000	0.000	0.000	0.000
93	I	103	ALA	0	0.026	0.022	25.841	-0.003	-0.003	0.000	0.000	0.000	0.000
94	I	104	SER	0	-0.016	-0.036	25.581	-0.009	-0.009	0.000	0.000	0.000	0.000
95	I	105	LYS	1	0.826	0.934	27.402	0.152	0.152	0.000	0.000	0.000	0.000
96	I	106	ILE	0	0.024	0.020	27.328	0.003	0.003	0.000	0.000	0.000	0.000
97	I	107	TYR	0	-0.007	-0.008	31.284	0.002	0.002	0.000	0.000	0.000	0.000
98	I	108	VAL	0	0.029	0.002	34.050	0.000	0.000	0.000	0.000	0.000	0.000
99	I	109	ALA	0	0.057	0.033	36.497	0.004	0.004	0.000	0.000	0.000	0.000
100	I	110	LYS	1	0.825	0.861	39.906	0.073	0.073	0.000	0.000	0.000	0.000
101	I	111	GLY	0	-0.058	0.000	41.518	0.003	0.003	0.000	0.000	0.000	0.000
102	I	112	LEU	0	0.025	0.011	37.479	0.000	0.000	0.000	0.000	0.000	0.000
103	I	113	GLU	-1	-0.841	-0.904	37.806	-0.081	-0.081	0.000	0.000	0.000	0.000
104	I	114	LEU	0	0.000	-0.013	32.491	-0.003	-0.003	0.000	0.000	0.000	0.000
105	I	115	ASN	0	-0.019	-0.019	28.564	0.018	0.018	0.000	0.000	0.000	0.000
106	I	116	ASP	-1	-0.834	-0.925	30.214	-0.094	-0.094	0.000	0.000	0.000	0.000
107	I	117	ASP	-1	-0.956	-0.979	26.371	-0.114	-0.114	0.000	0.000	0.000	0.000
108	I	118	PHE	0	0.020	0.001	22.912	-0.011	-0.011	0.000	0.000	0.000	0.000
109	I	119	ALA	0	0.014	0.034	25.477	-0.020	-0.020	0.000	0.000	0.000	0.000
110	I	120	ALA	0	0.008	-0.023	25.079	0.000	0.000	0.000	0.000	0.000	0.000
111	I	121	VAL	0	0.015	0.028	19.607	-0.013	-0.013	0.000	0.000	0.000	0.000
112	I	122	SER	0	-0.006	-0.013	20.925	-0.037	-0.037	0.000	0.000	0.000	0.000
113	I	123	ARG	1	0.837	0.902	22.936	0.138	0.138	0.000	0.000	0.000	0.000
114	I	124	ASP	-1	-0.856	-0.906	19.783	-0.182	-0.182	0.000	0.000	0.000	0.000
115	I	125	VAL	0	-0.059	-0.029	16.018	-0.018	-0.018	0.000	0.000	0.000	0.000
116	I	126	PHE	0	0.000	0.002	17.618	-0.051	-0.051	0.000	0.000	0.000	0.000
117	I	127	GLY	0	-0.017	0.033	20.376	0.000	0.000	0.000	0.000	0.000	0.000
118	I	128	SER	0	-0.054	-0.030	22.290	0.033	0.033	0.000	0.000	0.000	0.000
119	I	129	GLU	-1	-0.780	-0.889	25.563	-0.135	-0.135	0.000	0.000	0.000	0.000
120	I	130	VAL	0	-0.018	-0.009	28.290	-0.005	-0.005	0.000	0.000	0.000	0.000
121	I	131	GLN	0	-0.055	-0.033	30.645	0.012	0.012	0.000	0.000	0.000	0.000
122	I	132	ASN	0	0.026	0.013	34.175	-0.002	-0.002	0.000	0.000	0.000	0.000
123	I	133	VAL	0	-0.011	-0.007	37.571	0.003	0.003	0.000	0.000	0.000	0.000
124	I	134	ASP	-1	-0.821	-0.911	40.364	-0.073	-0.073	0.000	0.000	0.000	0.000
125	I	135	PHE	0	0.047	0.010	37.818	0.000	0.000	0.000	0.000	0.000	0.000
126	I	136	VAL	0	0.005	0.023	43.743	0.001	0.001	0.000	0.000	0.000	0.000
127	I	137	LYS	1	0.756	0.877	46.642	0.070	0.070	0.000	0.000	0.000	0.000
128	I	138	SER	0	0.124	0.073	45.813	-0.002	-0.002	0.000	0.000	0.000	0.000
129	I	139	VAL	0	0.031	0.007	45.571	-0.004	-0.004	0.000	0.000	0.000	0.000
130	I	140	GLU	-1	-0.878	-0.919	45.590	-0.071	-0.071	0.000	0.000	0.000	0.000
131	I	141	ALA	0	-0.001	-0.016	42.194	-0.002	-0.002	0.000	0.000	0.000	0.000
132	I	142	ALA	0	0.014	-0.001	41.362	-0.006	-0.006	0.000	0.000	0.000	0.000
133	I	143	GLY	0	-0.026	-0.015	41.792	-0.004	-0.004	0.000	0.000	0.000	0.000
134	I	144	ALA	0	0.000	-0.007	40.523	-0.003	-0.003	0.000	0.000	0.000	0.000
135	I	145	ILE	0	-0.003	0.015	36.458	-0.005	-0.005	0.000	0.000	0.000	0.000
136	I	146	ASN	0	-0.001	-0.009	37.103	-0.013	-0.013	0.000	0.000	0.000	0.000
137	I	147	LYS	1	0.837	0.899	38.687	0.097	0.097	0.000	0.000	0.000	0.000
138	I	148	TRP	0	0.043	0.029	28.750	-0.003	-0.003	0.000	0.000	0.000	0.000
139	I	149	VAL	0	0.015	0.003	33.465	-0.009	-0.009	0.000	0.000	0.000	0.000
140	I	150	GLU	-1	-0.821	-0.855	34.720	-0.105	-0.105	0.000	0.000	0.000	0.000
141	I	151	ASP	-1	-0.857	-0.923	35.932	-0.105	-0.105	0.000	0.000	0.000	0.000
142	I	152	GLN	0	-0.050	-0.019	29.054	-0.013	-0.013	0.000	0.000	0.000	0.000
143	I	153	THR	0	-0.011	-0.011	31.135	-0.007	-0.007	0.000	0.000	0.000	0.000
144	I	154	ASN	0	-0.024	-0.023	33.010	-0.003	-0.003	0.000	0.000	0.000	0.000
145	I	155	ASN	0	-0.034	-0.025	35.794	0.012	0.012	0.000	0.000	0.000	0.000
146	I	156	ARG	1	0.883	0.952	34.840	0.130	0.130	0.000	0.000	0.000	0.000
147	I	157	ILE	0	-0.029	-0.006	32.989	0.002	0.002	0.000	0.000	0.000	0.000
148	I	158	LYS	1	0.832	0.900	37.039	0.099	0.099	0.000	0.000	0.000	0.000
149	I	159	ASN	0	-0.022	-0.025	40.217	-0.003	-0.003	0.000	0.000	0.000	0.000
150	I	160	LEU	0	-0.023	0.003	34.029	0.000	0.000	0.000	0.000	0.000	0.000
151	I	161	VAL	0	0.009	-0.005	38.537	-0.002	-0.002	0.000	0.000	0.000	0.000
152	I	162	ASP	-1	-0.843	-0.922	40.442	-0.086	-0.086	0.000	0.000	0.000	0.000
153	I	163	PRO	0	-0.012	-0.036	44.040	-0.002	-0.002	0.000	0.000	0.000	0.000
154	I	164	ASP	-1	-0.922	-0.935	46.421	-0.077	-0.077	0.000	0.000	0.000	0.000
155	I	165	ALA	0	-0.071	-0.037	42.260	-0.001	-0.001	0.000	0.000	0.000	0.000
156	I	166	LEU	0	-0.109	-0.051	40.762	-0.005	-0.005	0.000	0.000	0.000	0.000
157	I	167	ASP	-1	-0.809	-0.901	44.442	-0.073	-0.073	0.000	0.000	0.000	0.000
158	I	168	GLU	-1	-0.968	-0.986	43.967	-0.088	-0.088	0.000	0.000	0.000	0.000
159	I	169	THR	0	-0.040	0.002	44.789	0.004	0.004	0.000	0.000	0.000	0.000
160	I	170	THR	0	-0.094	-0.076	39.790	-0.003	-0.003	0.000	0.000	0.000	0.000
161	I	171	ARG	1	0.967	0.993	38.698	0.094	0.094	0.000	0.000	0.000	0.000
162	I	172	SER	0	-0.024	-0.046	34.603	-0.006	-0.006	0.000	0.000	0.000	0.000
163	I	173	VAL	0	-0.001	0.024	35.545	0.000	0.000	0.000	0.000	0.000	0.000
164	I	174	LEU	0	-0.007	0.002	28.260	-0.004	-0.004	0.000	0.000	0.000	0.000
165	I	175	VAL	0	0.011	0.012	32.215	0.001	0.001	0.000	0.000	0.000	0.000
166	I	176	ASN	0	0.014	-0.001	26.797	-0.001	-0.001	0.000	0.000	0.000	0.000
167	I	177	ALA	0	0.015	0.005	29.649	0.013	0.013	0.000	0.000	0.000	0.000
168	I	178	ILE	0	0.006	0.013	26.468	-0.015	-0.015	0.000	0.000	0.000	0.000
169	I	179	TYR	0	-0.016	-0.035	29.368	0.015	0.015	0.000	0.000	0.000	0.000
170	I	180	PHE	0	0.037	0.007	26.852	-0.015	-0.015	0.000	0.000	0.000	0.000
171	I	181	LYS	1	0.831	0.908	30.374	0.128	0.128	0.000	0.000	0.000	0.000
172	I	182	GLY	0	-0.037	-0.007	29.988	-0.008	-0.008	0.000	0.000	0.000	0.000
173	I	183	SER	0	-0.011	0.013	30.218	0.011	0.011	0.000	0.000	0.000	0.000
174	I	184	TRP	0	-0.040	-0.040	30.085	-0.012	-0.012	0.000	0.000	0.000	0.000
175	I	185	LYS	1	0.834	0.901	27.132	0.135	0.135	0.000	0.000	0.000	0.000
176	I	186	ASP	-1	-0.780	-0.895	30.548	-0.078	-0.078	0.000	0.000	0.000	0.000
177	I	187	LYS	1	0.804	0.930	34.238	0.073	0.073	0.000	0.000	0.000	0.000
178	I	188	PHE	0	0.010	0.022	35.588	0.006	0.006	0.000	0.000	0.000	0.000
179	I	189	VAL	0	-0.045	-0.026	39.743	0.000	0.000	0.000	0.000	0.000	0.000
180	I	190	LYS	1	1.000	0.994	43.151	0.071	0.071	0.000	0.000	0.000	0.000
181	I	191	GLU	-1	-0.905	-0.963	45.087	-0.062	-0.062	0.000	0.000	0.000	0.000
182	I	192	ARG	1	0.743	0.840	43.768	0.068	0.068	0.000	0.000	0.000	0.000
183	I	193	THR	0	-0.046	-0.030	44.078	-0.001	-0.001	0.000	0.000	0.000	0.000
184	I	194	MET	0	-0.031	-0.003	46.430	0.004	0.004	0.000	0.000	0.000	0.000
185	I	195	ASP	-1	-0.878	-0.946	48.069	-0.070	-0.070	0.000	0.000	0.000	0.000
186	I	196	ARG	1	0.865	0.931	46.488	0.071	0.071	0.000	0.000	0.000	0.000
187	I	197	ASP	-1	-0.846	-0.915	48.527	-0.064	-0.064	0.000	0.000	0.000	0.000
188	I	198	PHE	0	0.027	0.022	41.886	-0.002	-0.002	0.000	0.000	0.000	0.000
189	I	199	HIS	1	0.779	0.871	46.433	0.077	0.077	0.000	0.000	0.000	0.000
190	I	200	VAL	0	0.017	0.012	46.200	-0.003	-0.003	0.000	0.000	0.000	0.000
191	I	201	SER	0	-0.032	-0.044	46.967	-0.002	-0.002	0.000	0.000	0.000	0.000
192	I	202	LYS	1	0.886	0.933	48.842	0.072	0.072	0.000	0.000	0.000	0.000
193	I	203	ASP	-1	-0.822	-0.872	50.671	-0.065	-0.065	0.000	0.000	0.000	0.000
194	I	204	LYS	1	0.846	0.917	50.573	0.078	0.078	0.000	0.000	0.000	0.000
195	I	205	THR	0	-0.004	-0.004	50.806	-0.003	-0.003	0.000	0.000	0.000	0.000
196	I	206	ILE	0	-0.019	0.012	47.909	0.003	0.003	0.000	0.000	0.000	0.000
197	I	207	LYS	1	0.829	0.889	50.421	0.060	0.060	0.000	0.000	0.000	0.000
198	I	208	VAL	0	0.035	0.023	45.148	0.000	0.000	0.000	0.000	0.000	0.000
199	I	209	PRO	0	0.047	0.038	45.542	0.001	0.001	0.000	0.000	0.000	0.000
200	I	210	THR	0	-0.072	-0.057	43.151	-0.006	-0.006	0.000	0.000	0.000	0.000
201	I	211	MET	0	-0.012	0.008	37.526	0.005	0.005	0.000	0.000	0.000	0.000
202	I	212	ILE	0	0.001	0.000	41.773	-0.002	-0.002	0.000	0.000	0.000	0.000
203	I	213	GLY	0	-0.050	-0.033	40.192	0.002	0.002	0.000	0.000	0.000	0.000
204	I	214	LYS	1	0.953	0.998	39.127	0.065	0.065	0.000	0.000	0.000	0.000
205	I	215	LYS	1	0.760	0.886	33.725	0.094	0.094	0.000	0.000	0.000	0.000
206	I	216	ASP	-1	-0.846	-0.914	31.395	-0.083	-0.083	0.000	0.000	0.000	0.000
207	I	217	VAL	0	-0.060	-0.030	30.392	-0.010	-0.010	0.000	0.000	0.000	0.000
208	I	218	ARG	1	0.887	0.929	22.761	0.218	0.218	0.000	0.000	0.000	0.000
209	I	219	TYR	0	0.011	-0.011	29.316	-0.005	-0.005	0.000	0.000	0.000	0.000
210	I	220	ALA	0	0.066	0.044	29.677	0.000	0.000	0.000	0.000	0.000	0.000
211	I	221	ASP	-1	-0.881	-0.888	31.767	-0.099	-0.099	0.000	0.000	0.000	0.000
212	I	222	VAL	0	0.010	-0.003	30.403	0.001	0.001	0.000	0.000	0.000	0.000
213	I	223	PRO	0	0.068	0.024	33.103	0.001	0.001	0.000	0.000	0.000	0.000
214	I	224	GLU	-1	-0.832	-0.891	29.248	-0.169	-0.169	0.000	0.000	0.000	0.000
215	I	225	LEU	0	0.028	-0.010	29.767	0.000	0.000	0.000	0.000	0.000	0.000
216	I	226	ASP	-1	-0.927	-0.937	34.232	-0.093	-0.093	0.000	0.000	0.000	0.000
217	I	227	ALA	0	0.021	0.007	34.340	0.002	0.002	0.000	0.000	0.000	0.000
218	I	228	LYS	1	0.821	0.910	34.861	0.095	0.095	0.000	0.000	0.000	0.000
219	I	229	MET	0	-0.007	0.000	26.683	-0.004	-0.004	0.000	0.000	0.000	0.000
220	I	230	ILE	0	-0.030	-0.022	31.611	0.008	0.008	0.000	0.000	0.000	0.000
221	I	231	GLU	-1	-0.756	-0.843	24.084	-0.243	-0.243	0.000	0.000	0.000	0.000
222	I	232	MET	0	-0.028	-0.003	28.871	0.013	0.013	0.000	0.000	0.000	0.000
223	I	233	SER	0	0.034	0.018	25.808	-0.008	-0.008	0.000	0.000	0.000	0.000
224	I	234	TYR	0	0.026	0.009	26.401	0.012	0.012	0.000	0.000	0.000	0.000
225	I	235	GLU	-1	-0.882	-0.962	26.649	-0.125	-0.125	0.000	0.000	0.000	0.000
226	I	236	GLY	0	-0.058	-0.046	23.809	-0.016	-0.016	0.000	0.000	0.000	0.000
227	I	237	ASP	-1	-0.809	-0.880	22.474	-0.156	-0.156	0.000	0.000	0.000	0.000
228	I	238	GLN	0	-0.002	-0.010	16.688	0.029	0.029	0.000	0.000	0.000	0.000
229	I	239	ALA	0	0.009	0.016	20.344	-0.031	-0.031	0.000	0.000	0.000	0.000
230	I	240	SER	0	-0.013	-0.041	23.049	0.028	0.028	0.000	0.000	0.000	0.000
231	I	241	MET	0	-0.048	-0.002	25.223	-0.016	-0.016	0.000	0.000	0.000	0.000
232	I	242	ILE	0	0.004	-0.010	25.111	0.015	0.015	0.000	0.000	0.000	0.000
233	I	243	ILE	0	-0.006	0.001	28.414	0.003	0.003	0.000	0.000	0.000	0.000
234	I	244	ILE	0	0.005	0.001	28.641	0.005	0.005	0.000	0.000	0.000	0.000
235	I	245	LEU	0	-0.012	-0.009	32.894	0.002	0.002	0.000	0.000	0.000	0.000
236	I	246	PRO	0	0.011	0.019	36.663	0.003	0.003	0.000	0.000	0.000	0.000
237	I	247	ASN	0	-0.003	-0.029	38.521	0.005	0.005	0.000	0.000	0.000	0.000
238	I	248	GLN	0	-0.025	-0.002	41.185	0.004	0.004	0.000	0.000	0.000	0.000
239	I	249	VAL	0	-0.032	-0.014	42.695	-0.004	-0.004	0.000	0.000	0.000	0.000
240	I	250	ASP	-1	-0.878	-0.953	44.002	-0.085	-0.085	0.000	0.000	0.000	0.000
241	I	251	GLY	0	-0.027	-0.011	41.270	-0.002	-0.002	0.000	0.000	0.000	0.000
242	I	252	ILE	0	0.000	-0.002	36.915	-0.005	-0.005	0.000	0.000	0.000	0.000
243	I	253	THR	0	0.031	0.013	37.933	-0.006	-0.006	0.000	0.000	0.000	0.000
244	I	254	ALA	0	-0.013	-0.002	38.804	-0.003	-0.003	0.000	0.000	0.000	0.000
245	I	255	LEU	0	-0.002	0.001	33.253	-0.003	-0.003	0.000	0.000	0.000	0.000
246	I	256	GLU	-1	-0.759	-0.902	33.904	-0.142	-0.142	0.000	0.000	0.000	0.000
247	I	257	GLN	0	0.008	0.017	33.438	-0.010	-0.010	0.000	0.000	0.000	0.000
248	I	258	LYS	1	0.854	0.934	32.673	0.118	0.118	0.000	0.000	0.000	0.000
249	I	259	LEU	0	-0.013	0.002	29.401	-0.008	-0.008	0.000	0.000	0.000	0.000
250	I	260	LYS	1	0.878	0.948	29.101	0.139	0.139	0.000	0.000	0.000	0.000
251	I	261	ASP	-1	-0.808	-0.876	26.111	-0.233	-0.233	0.000	0.000	0.000	0.000
252	I	262	PRO	0	-0.008	-0.021	22.745	0.001	0.001	0.000	0.000	0.000	0.000
253	I	263	LYS	1	0.885	0.926	21.406	0.236	0.236	0.000	0.000	0.000	0.000
254	I	264	ALA	0	-0.009	-0.005	23.460	0.004	0.004	0.000	0.000	0.000	0.000
255	I	265	LEU	0	-0.002	0.014	22.576	0.016	0.016	0.000	0.000	0.000	0.000
256	I	266	SER	0	0.047	0.008	20.096	0.006	0.006	0.000	0.000	0.000	0.000
257	I	267	ARG	1	0.768	0.856	22.028	0.207	0.207	0.000	0.000	0.000	0.000
258	I	268	ALA	0	-0.047	-0.014	24.672	0.021	0.021	0.000	0.000	0.000	0.000
259	I	269	GLU	-1	-0.850	-0.938	21.831	-0.301	-0.301	0.000	0.000	0.000	0.000
260	I	270	GLU	-1	-0.959	-0.973	21.821	-0.220	-0.220	0.000	0.000	0.000	0.000
261	I	271	ARG	1	0.794	0.890	24.566	0.137	0.137	0.000	0.000	0.000	0.000
262	I	272	LEU	0	-0.076	-0.029	24.882	0.014	0.014	0.000	0.000	0.000	0.000
263	I	273	TYR	0	-0.027	-0.015	27.220	0.003	0.003	0.000	0.000	0.000	0.000
264	I	274	ASN	0	-0.005	-0.009	26.662	-0.014	-0.014	0.000	0.000	0.000	0.000
265	I	275	THR	0	-0.052	-0.032	30.388	0.012	0.012	0.000	0.000	0.000	0.000
266	I	276	GLU	-1	-0.772	-0.859	33.577	-0.072	-0.072	0.000	0.000	0.000	0.000
267	I	277	VAL	0	-0.031	-0.020	36.261	0.005	0.005	0.000	0.000	0.000	0.000
268	I	278	GLU	-1	-0.761	-0.858	38.106	-0.071	-0.071	0.000	0.000	0.000	0.000
269	I	279	ILE	0	0.002	-0.007	35.599	0.000	0.000	0.000	0.000	0.000	0.000
270	I	280	THR	0	-0.009	-0.017	39.100	0.005	0.005	0.000	0.000	0.000	0.000
271	I	281	LEU	0	0.040	0.011	35.587	-0.002	-0.002	0.000	0.000	0.000	0.000
272	I	282	PRO	0	0.020	0.015	39.775	0.003	0.003	0.000	0.000	0.000	0.000
273	I	283	LYS	1	0.825	0.903	39.644	0.082	0.082	0.000	0.000	0.000	0.000
274	I	284	PHE	0	0.003	-0.012	34.115	0.003	0.003	0.000	0.000	0.000	0.000
275	I	285	LYS	1	0.938	0.974	37.926	0.097	0.097	0.000	0.000	0.000	0.000
276	I	286	ILE	0	-0.016	0.002	35.492	0.005	0.005	0.000	0.000	0.000	0.000
277	I	287	GLU	-1	-0.945	-0.964	36.446	-0.121	-0.121	0.000	0.000	0.000	0.000
278	I	288	THR	0	0.009	0.014	35.479	0.005	0.005	0.000	0.000	0.000	0.000
279	I	289	THR	0	0.003	-0.010	35.836	-0.008	-0.008	0.000	0.000	0.000	0.000
280	I	290	THR	0	0.020	-0.002	32.915	0.010	0.010	0.000	0.000	0.000	0.000
281	I	291	ASP	-1	-0.789	-0.880	35.311	-0.143	-0.143	0.000	0.000	0.000	0.000
282	I	292	LEU	0	0.005	-0.026	29.565	-0.005	-0.005	0.000	0.000	0.000	0.000
283	I	293	LYS	1	0.896	0.974	32.576	0.118	0.118	0.000	0.000	0.000	0.000
284	I	294	GLU	-1	-0.935	-0.956	34.830	-0.134	-0.134	0.000	0.000	0.000	0.000
285	I	295	VAL	0	0.019	-0.005	31.192	-0.003	-0.003	0.000	0.000	0.000	0.000
286	I	296	LEU	0	0.021	-0.004	27.792	-0.007	-0.007	0.000	0.000	0.000	0.000
287	I	297	SER	0	-0.020	-0.019	31.029	-0.002	-0.002	0.000	0.000	0.000	0.000
288	I	298	ASN	0	-0.160	-0.080	33.605	0.010	0.010	0.000	0.000	0.000	0.000
289	I	299	MET	0	-0.046	-0.014	26.958	0.003	0.003	0.000	0.000	0.000	0.000
290	I	300	ASN	0	-0.122	-0.056	28.697	-0.001	-0.001	0.000	0.000	0.000	0.000
291	I	301	ILE	0	0.066	0.031	26.153	-0.009	-0.009	0.000	0.000	0.000	0.000
292	I	302	LYS	1	0.907	0.941	30.055	0.157	0.157	0.000	0.000	0.000	0.000
293	I	303	LYS	1	0.824	0.914	31.444	0.155	0.155	0.000	0.000	0.000	0.000
294	I	304	LEU	0	0.036	0.043	28.410	0.006	0.006	0.000	0.000	0.000	0.000
295	I	305	PHE	0	-0.015	-0.007	30.864	0.006	0.006	0.000	0.000	0.000	0.000
296	I	306	THR	0	0.016	0.000	35.178	0.011	0.011	0.000	0.000	0.000	0.000
297	I	307	PRO	0	0.049	0.004	36.601	-0.003	-0.003	0.000	0.000	0.000	0.000
298	I	308	GLY	0	-0.031	-0.007	38.385	0.003	0.003	0.000	0.000	0.000	0.000
299	I	309	ALA	0	-0.042	-0.021	35.664	0.002	0.002	0.000	0.000	0.000	0.000
300	I	310	ALA	0	-0.016	0.016	32.645	-0.007	-0.007	0.000	0.000	0.000	0.000
301	I	311	ARG	1	0.863	0.907	31.465	0.108	0.108	0.000	0.000	0.000	0.000
302	I	312	LEU	0	0.027	0.020	30.301	-0.008	-0.008	0.000	0.000	0.000	0.000
303	I	313	GLU	-1	-0.846	-0.922	31.437	-0.106	-0.106	0.000	0.000	0.000	0.000
304	I	314	ASN	0	0.007	0.008	25.883	0.018	0.018	0.000	0.000	0.000	0.000
305	I	315	LEU	0	0.031	0.017	28.861	-0.003	-0.003	0.000	0.000	0.000	0.000
306	I	316	LEU	0	-0.050	0.001	30.022	0.003	0.003	0.000	0.000	0.000	0.000
307	I	317	LYS	1	0.814	0.910	31.760	0.087	0.087	0.000	0.000	0.000	0.000
308	I	318	THR	0	-0.045	-0.056	34.194	0.001	0.001	0.000	0.000	0.000	0.000
309	I	319	LYS	1	0.854	0.960	32.995	0.086	0.086	0.000	0.000	0.000	0.000
310	I	320	GLU	-1	-0.842	-0.921	34.974	-0.080	-0.080	0.000	0.000	0.000	0.000
311	I	321	SER	0	-0.071	-0.040	36.263	-0.010	-0.010	0.000	0.000	0.000	0.000
312	I	322	LEU	0	0.012	-0.001	33.726	0.001	0.001	0.000	0.000	0.000	0.000
313	I	323	THR	0	-0.003	-0.015	34.693	-0.004	-0.004	0.000	0.000	0.000	0.000
314	I	324	VAL	0	-0.029	0.000	31.711	0.002	0.002	0.000	0.000	0.000	0.000
315	I	325	ASP	-1	-0.809	-0.904	35.129	-0.109	-0.109	0.000	0.000	0.000	0.000
316	I	326	ALA	0	0.025	0.006	36.714	0.003	0.003	0.000	0.000	0.000	0.000
317	I	327	ALA	0	0.025	-0.001	32.040	-0.007	-0.007	0.000	0.000	0.000	0.000
318	I	328	ILE	0	-0.017	0.008	33.893	0.002	0.002	0.000	0.000	0.000	0.000
319	I	329	GLN	0	0.013	-0.013	28.143	-0.006	-0.006	0.000	0.000	0.000	0.000
320	I	330	LYS	1	0.853	0.950	32.849	0.133	0.133	0.000	0.000	0.000	0.000
321	I	331	ALA	0	-0.006	-0.001	31.727	-0.010	-0.010	0.000	0.000	0.000	0.000
322	I	332	PHE	0	-0.013	-0.023	32.879	0.013	0.013	0.000	0.000	0.000	0.000
323	I	333	ILE	0	0.013	0.030	31.585	-0.006	-0.006	0.000	0.000	0.000	0.000
324	I	334	GLU	-1	-0.856	-0.937	33.673	-0.109	-0.109	0.000	0.000	0.000	0.000
325	I	335	VAL	0	-0.009	0.003	33.618	-0.004	-0.004	0.000	0.000	0.000	0.000
326	I	336	ASN	0	-0.057	-0.072	36.092	0.005	0.005	0.000	0.000	0.000	0.000
327	I	337	GLU	-1	-0.705	-0.848	37.150	-0.091	-0.091	0.000	0.000	0.000	0.000
328	I	338	GLU	-1	-0.818	-0.877	36.209	-0.105	-0.105	0.000	0.000	0.000	0.000
329	I	339	GLY	0	0.052	-0.014	33.858	-0.007	-0.007	0.000	0.000	0.000	0.000
330	I	340	ALA	0	0.013	0.040	32.771	0.005	0.005	0.000	0.000	0.000	0.000
331	I	341	GLU	-1	-0.911	-0.955	34.489	-0.072	-0.072	0.000	0.000	0.000	0.000
332	I	342	ALA	0	-0.031	-0.022	36.733	0.005	0.005	0.000	0.000	0.000	0.000
333	I	343	ALA	0	0.018	-0.019	39.816	-0.004	-0.004	0.000	0.000	0.000	0.000
334	I	344	ALA	0	-0.022	0.005	42.338	-0.001	-0.001	0.000	0.000	0.000	0.000
335	I	345	ALA	0	-0.019	-0.023	45.107	-0.001	-0.001	0.000	0.000	0.000	0.000
336	I	346	ASN	0	-0.082	-0.095	39.092	0.006	0.006	0.000	0.000	0.000	0.000
337	I	347	ALA	0	0.052	0.089	40.670	-0.001	-0.001	0.000	0.000	0.000	0.000
338	I	348	PHE	0	0.124	0.064	36.701	0.000	0.000	0.000	0.000	0.000	0.000
339	I	349	GLY	0	-0.016	0.001	39.793	0.000	0.000	0.000	0.000	0.000	0.000
340	I	350	ILE	0	0.000	0.013	40.584	0.001	0.001	0.000	0.000	0.000	0.000
341	I	351	VAL	0	-0.003	-0.012	43.533	-0.001	-0.001	0.000	0.000	0.000	0.000
342	I	352	PRO	0	-0.008	0.010	43.897	0.002	0.002	0.000	0.000	0.000	0.000
343	I	353	LYS	1	0.939	0.954	47.100	0.029	0.029	0.000	0.000	0.000	0.000
344	I	354	SER	0	-0.004	0.012	46.493	0.001	0.001	0.000	0.000	0.000	0.000
345	I	355	LEU	0	-0.013	-0.025	47.601	-0.002	-0.002	0.000	0.000	0.000	0.000
346	I	356	ILE	0	0.007	0.012	42.702	0.002	0.002	0.000	0.000	0.000	0.000
347	I	357	LEU	0	-0.022	-0.001	44.691	-0.002	-0.002	0.000	0.000	0.000	0.000
348	I	358	TYR	0	-0.065	-0.045	39.679	0.003	0.003	0.000	0.000	0.000	0.000
349	I	359	PRO	0	-0.001	-0.011	40.712	0.000	0.000	0.000	0.000	0.000	0.000
350	I	360	GLU	-1	-0.871	-0.917	41.374	-0.067	-0.067	0.000	0.000	0.000	0.000
351	I	361	VAL	0	-0.027	-0.008	37.419	-0.001	-0.001	0.000	0.000	0.000	0.000
352	I	362	HIS	0	-0.032	-0.034	40.656	-0.004	-0.004	0.000	0.000	0.000	0.000
353	I	363	ILE	0	-0.013	0.003	37.062	-0.001	-0.001	0.000	0.000	0.000	0.000
354	I	364	ASP	-1	-0.797	-0.898	40.409	-0.083	-0.083	0.000	0.000	0.000	0.000
355	I	365	ARG	1	0.847	0.919	41.221	0.092	0.092	0.000	0.000	0.000	0.000
356	I	366	PRO	0	-0.012	-0.004	40.824	-0.005	-0.005	0.000	0.000	0.000	0.000
357	I	367	PHE	0	-0.020	0.001	35.006	0.000	0.000	0.000	0.000	0.000	0.000
358	I	368	TYR	0	0.007	-0.008	27.113	0.005	0.005	0.000	0.000	0.000	0.000
359	I	369	PHE	0	-0.018	-0.029	30.688	0.003	0.003	0.000	0.000	0.000	0.000
360	I	370	GLU	-1	-0.771	-0.899	24.424	-0.291	-0.291	0.000	0.000	0.000	0.000
361	I	371	LEU	0	-0.032	0.025	24.242	0.009	0.009	0.000	0.000	0.000	0.000
362	I	372	LYS	1	0.845	0.911	19.988	0.336	0.336	0.000	0.000	0.000	0.000
363	I	373	ILE	0	-0.028	-0.032	18.714	0.030	0.030	0.000	0.000	0.000	0.000
364	I	374	ASP	-1	-0.843	-0.923	15.941	-0.508	-0.508	0.000	0.000	0.000	0.000
365	I	375	GLY	0	-0.018	0.001	15.859	-0.073	-0.073	0.000	0.000	0.000	0.000
366	I	376	ILE	0	-0.019	-0.011	16.189	-0.017	-0.017	0.000	0.000	0.000	0.000
367	I	377	PRO	0	-0.007	0.006	18.222	0.030	0.030	0.000	0.000	0.000	0.000
368	I	378	MET	0	0.025	0.023	18.282	-0.011	-0.011	0.000	0.000	0.000	0.000
369	I	379	PHE	0	-0.027	-0.021	22.743	0.012	0.012	0.000	0.000	0.000	0.000
370	I	380	ASN	0	-0.013	-0.006	26.378	0.004	0.004	0.000	0.000	0.000	0.000
371	I	381	GLY	0	0.062	0.029	29.126	0.006	0.006	0.000	0.000	0.000	0.000
372	I	382	LYS	1	0.814	0.910	32.736	0.131	0.131	0.000	0.000	0.000	0.000
373	I	383	VAL	0	-0.018	-0.006	35.807	0.003	0.003	0.000	0.000	0.000	0.000
374	I	384	ILE	0	0.004	-0.011	38.850	0.003	0.003	0.000	0.000	0.000	0.000
375	I	385	GLU	-1	-0.806	-0.910	42.148	-0.076	-0.076	0.000	0.000	0.000	0.000
376	I	386	PRO	0	-0.022	0.028	41.810	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(I:11:GLY)