FMO DATABASE

FMODB ID: LNQN9

Calculation Name: 1KEZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1KEZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q03133

Base Structure: X-ray

Registration Date: 2023-09-22

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	267
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3367115.200204
FMO2-HF: Nuclear repulsion	3266432.918589
FMO2-HF: Total energy	-100682.281615
FMO2-MP2: Total energy	-100974.660182

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:15:SER)

Summations of interaction energy for fragment #1(A:15:SER)

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.
-1.747	-0.353	-0.011	-0.612	-0.77	0.002

Interaction energy analysis for fragmet #1(A:15:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.032

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	17	ALA	0	0.035	0.002	3.822	-1.747	-0.537	-0.012	-0.582	-0.615	0.002
4	A	18	LEU	0	-0.008	-0.002	6.799	0.249	0.249	0.000	0.000	0.000	0.000
5	A	19	ARG	1	0.909	0.945	5.336	-2.229	-2.229	0.000	0.000	0.000	0.000
6	A	20	ASP	-1	-0.814	-0.911	7.247	0.229	0.229	0.000	0.000	0.000	0.000
7	A	21	GLY	0	-0.035	-0.008	8.934	-0.025	-0.025	0.000	0.000	0.000	0.000
8	A	22	TYR	0	-0.046	-0.036	11.028	0.013	0.013	0.000	0.000	0.000	0.000
9	A	23	ARG	1	0.898	0.938	10.345	-0.441	-0.441	0.000	0.000	0.000	0.000
10	A	24	GLN	0	-0.044	-0.026	12.935	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	25	ALA	0	0.005	-0.007	14.920	-0.039	-0.039	0.000	0.000	0.000	0.000
12	A	26	GLY	0	0.069	0.030	16.827	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	27	VAL	0	-0.045	-0.016	17.169	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	28	SER	0	-0.117	-0.050	19.460	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	29	GLY	0	0.068	0.039	21.439	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	30	ARG	1	0.868	0.946	20.993	0.001	0.001	0.000	0.000	0.000	0.000
17	A	31	VAL	0	0.122	0.049	19.189	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	32	ARG	1	0.884	0.924	21.469	-0.131	-0.131	0.000	0.000	0.000	0.000
19	A	33	SER	0	-0.010	-0.020	23.651	0.005	0.005	0.000	0.000	0.000	0.000
20	A	34	TYR	0	-0.034	-0.011	13.738	-0.053	-0.053	0.000	0.000	0.000	0.000
21	A	35	LEU	0	0.025	0.000	19.527	0.002	0.002	0.000	0.000	0.000	0.000
22	A	36	ASP	-1	-0.975	-0.977	21.590	0.030	0.030	0.000	0.000	0.000	0.000
23	A	37	LEU	0	0.000	-0.003	19.725	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	38	LEU	0	-0.042	0.007	15.922	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	39	ALA	0	0.036	0.024	19.473	0.010	0.010	0.000	0.000	0.000	0.000
26	A	40	GLY	0	-0.008	-0.006	22.488	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	41	LEU	0	-0.034	-0.033	16.592	-0.019	-0.019	0.000	0.000	0.000	0.000
28	A	42	SER	0	-0.031	-0.009	20.355	0.000	0.000	0.000	0.000	0.000	0.000
29	A	43	ASP	-1	-0.856	-0.926	21.157	0.054	0.054	0.000	0.000	0.000	0.000
30	A	44	PHE	0	-0.062	-0.024	21.591	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	45	ARG	1	0.865	0.950	16.697	-0.242	-0.242	0.000	0.000	0.000	0.000
32	A	46	GLU	-1	-0.925	-0.952	21.592	0.075	0.075	0.000	0.000	0.000	0.000
33	A	47	HIS	1	0.837	0.901	23.651	-0.064	-0.064	0.000	0.000	0.000	0.000
34	A	48	PHE	0	0.042	0.017	24.784	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	49	ASP	-1	-0.924	-0.980	28.871	0.080	0.080	0.000	0.000	0.000	0.000
36	A	50	GLY	0	0.028	0.006	32.041	0.002	0.002	0.000	0.000	0.000	0.000
37	A	51	SER	0	-0.114	-0.044	34.454	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	52	ASP	-1	-0.877	-0.940	30.968	0.058	0.058	0.000	0.000	0.000	0.000
39	A	53	GLY	0	-0.079	-0.023	31.759	0.009	0.009	0.000	0.000	0.000	0.000
40	A	54	PHE	0	0.009	-0.013	23.994	0.000	0.000	0.000	0.000	0.000	0.000
41	A	55	SER	0	-0.093	-0.037	27.782	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	56	LEU	0	0.033	0.006	26.210	0.010	0.010	0.000	0.000	0.000	0.000
43	A	57	ASP	-1	-0.890	-0.929	27.098	0.199	0.199	0.000	0.000	0.000	0.000
44	A	58	LEU	0	-0.024	-0.013	27.170	0.023	0.023	0.000	0.000	0.000	0.000
45	A	59	VAL	0	0.010	-0.003	24.214	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	60	ASP	-1	-0.868	-0.912	27.473	0.206	0.206	0.000	0.000	0.000	0.000
47	A	61	MET	0	-0.057	-0.008	26.183	0.018	0.018	0.000	0.000	0.000	0.000
48	A	62	ALA	0	0.010	-0.015	30.233	0.004	0.004	0.000	0.000	0.000	0.000
49	A	63	ASP	-1	-0.958	-0.954	33.523	0.165	0.165	0.000	0.000	0.000	0.000
50	A	64	GLY	0	0.019	-0.007	37.044	0.004	0.004	0.000	0.000	0.000	0.000
51	A	65	PRO	0	-0.078	-0.030	40.096	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	66	GLY	0	0.107	0.057	41.631	0.007	0.007	0.000	0.000	0.000	0.000
53	A	67	GLU	-1	-0.991	-0.999	43.662	0.100	0.100	0.000	0.000	0.000	0.000
54	A	68	VAL	0	-0.013	-0.019	41.877	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	69	THR	0	0.036	0.032	36.997	0.007	0.007	0.000	0.000	0.000	0.000
56	A	70	VAL	0	0.054	0.023	34.818	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	71	ILE	0	-0.064	-0.015	33.011	0.012	0.012	0.000	0.000	0.000	0.000
58	A	72	CYS	0	-0.008	0.001	29.884	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	73	CYS	0	-0.014	0.018	28.768	0.009	0.009	0.000	0.000	0.000	0.000
60	A	74	ALA	0	-0.018	0.001	23.141	0.014	0.014	0.000	0.000	0.000	0.000
61	A	75	GLY	0	0.020	-0.001	23.357	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	76	THR	0	-0.010	-0.027	22.238	0.003	0.003	0.000	0.000	0.000	0.000
63	A	77	ALA	0	0.039	0.029	19.356	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	78	ALA	0	0.044	0.013	14.030	0.021	0.021	0.000	0.000	0.000	0.000
65	A	79	ILE	0	-0.014	-0.019	14.078	0.135	0.135	0.000	0.000	0.000	0.000
66	A	80	SER	0	0.010	0.035	16.406	-0.038	-0.038	0.000	0.000	0.000	0.000
67	A	81	GLY	0	0.016	-0.008	18.396	0.074	0.074	0.000	0.000	0.000	0.000
68	A	82	PRO	0	0.021	0.002	20.832	0.007	0.007	0.000	0.000	0.000	0.000
69	A	83	HIS	0	-0.020	0.003	18.175	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	84	GLU	-1	-0.764	-0.867	21.406	0.471	0.471	0.000	0.000	0.000	0.000
71	A	85	PHE	0	-0.001	-0.011	22.726	-0.025	-0.025	0.000	0.000	0.000	0.000
72	A	86	THR	0	-0.004	-0.027	23.464	-0.035	-0.035	0.000	0.000	0.000	0.000
73	A	87	ARG	1	0.882	0.943	23.309	-0.454	-0.454	0.000	0.000	0.000	0.000
74	A	88	LEU	0	0.044	0.012	27.702	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	89	ALA	0	0.023	0.025	29.301	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	90	GLY	0	-0.033	-0.013	30.513	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	91	ALA	0	0.028	0.015	32.211	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	92	LEU	0	-0.028	-0.006	34.308	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	93	ARG	1	0.884	0.948	33.934	-0.225	-0.225	0.000	0.000	0.000	0.000
80	A	94	GLY	0	-0.009	-0.015	37.464	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	95	ILE	0	-0.032	-0.005	39.400	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	96	ALA	0	0.012	-0.002	39.210	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	97	PRO	0	0.021	0.022	36.283	0.009	0.009	0.000	0.000	0.000	0.000
84	A	98	VAL	0	0.026	0.007	30.738	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	99	ARG	1	0.789	0.875	31.940	-0.197	-0.197	0.000	0.000	0.000	0.000
86	A	100	ALA	0	0.009	-0.007	27.180	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	101	VAL	0	0.040	0.020	27.840	0.008	0.008	0.000	0.000	0.000	0.000
88	A	102	PRO	0	-0.003	-0.004	23.621	0.018	0.018	0.000	0.000	0.000	0.000
89	A	103	GLN	0	0.034	0.029	22.764	-0.039	-0.039	0.000	0.000	0.000	0.000
90	A	104	PRO	0	0.036	0.023	21.910	0.035	0.035	0.000	0.000	0.000	0.000
91	A	105	GLY	0	-0.027	-0.012	19.901	0.001	0.001	0.000	0.000	0.000	0.000
92	A	106	TYR	0	-0.047	-0.028	16.683	0.034	0.034	0.000	0.000	0.000	0.000
93	A	107	GLU	-1	-0.963	-0.977	15.207	0.703	0.703	0.000	0.000	0.000	0.000
94	A	108	GLU	-1	-0.958	-0.995	13.182	0.360	0.360	0.000	0.000	0.000	0.000
95	A	109	GLY	0	-0.013	-0.005	15.428	-0.030	-0.030	0.000	0.000	0.000	0.000
96	A	110	GLU	-1	-0.857	-0.923	18.586	0.298	0.298	0.000	0.000	0.000	0.000
97	A	111	PRO	0	0.000	0.004	20.016	0.020	0.020	0.000	0.000	0.000	0.000
98	A	112	LEU	0	-0.028	-0.008	19.497	0.027	0.027	0.000	0.000	0.000	0.000
99	A	113	PRO	0	0.049	0.036	23.568	-0.024	-0.024	0.000	0.000	0.000	0.000
100	A	114	SER	0	-0.023	-0.003	26.945	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	115	SER	0	0.016	-0.016	29.745	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	116	MET	0	0.080	0.025	30.115	0.014	0.014	0.000	0.000	0.000	0.000
103	A	117	ALA	0	-0.035	-0.005	31.847	0.008	0.008	0.000	0.000	0.000	0.000
104	A	118	ALA	0	-0.028	-0.003	30.640	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	119	VAL	0	-0.007	-0.001	26.822	0.004	0.004	0.000	0.000	0.000	0.000
106	A	120	ALA	0	0.012	-0.003	29.675	0.008	0.008	0.000	0.000	0.000	0.000
107	A	121	ALA	0	0.015	0.014	32.386	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	122	VAL	0	0.057	0.020	28.947	0.000	0.000	0.000	0.000	0.000	0.000
109	A	123	GLN	0	-0.013	-0.018	27.561	0.021	0.021	0.000	0.000	0.000	0.000
110	A	124	ALA	0	0.011	0.003	31.420	0.003	0.003	0.000	0.000	0.000	0.000
111	A	125	ASP	-1	-0.863	-0.924	34.457	0.116	0.116	0.000	0.000	0.000	0.000
112	A	126	ALA	0	-0.025	-0.016	31.941	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	127	VAL	0	-0.003	-0.005	33.692	0.001	0.001	0.000	0.000	0.000	0.000
114	A	128	ILE	0	-0.013	-0.006	35.825	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	129	ARG	1	0.841	0.928	31.975	-0.170	-0.170	0.000	0.000	0.000	0.000
116	A	130	THR	0	-0.063	-0.040	34.414	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	131	GLN	0	0.012	0.029	37.744	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	132	GLY	0	0.041	0.028	40.127	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	133	ASP	-1	-0.995	-0.994	43.719	0.100	0.100	0.000	0.000	0.000	0.000
120	A	134	LYS	1	0.868	0.942	42.083	-0.126	-0.126	0.000	0.000	0.000	0.000
121	A	135	PRO	0	-0.023	-0.026	42.888	0.003	0.003	0.000	0.000	0.000	0.000
122	A	136	PHE	0	0.015	-0.006	37.835	0.006	0.006	0.000	0.000	0.000	0.000
123	A	137	VAL	0	-0.036	-0.014	38.418	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	138	VAL	0	0.017	0.010	33.609	0.010	0.010	0.000	0.000	0.000	0.000
125	A	139	ALA	0	0.041	0.013	33.195	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	140	GLY	0	0.027	0.003	29.575	0.009	0.009	0.000	0.000	0.000	0.000
127	A	141	HIS	0	0.020	-0.002	25.182	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	142	SER	0	-0.006	0.003	26.586	0.012	0.012	0.000	0.000	0.000	0.000
129	A	143	ALA	0	0.052	0.011	24.986	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	144	GLY	0	0.070	0.023	26.559	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	145	ALA	0	-0.044	-0.016	27.125	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	146	LEU	0	-0.017	-0.003	28.970	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	147	MET	0	-0.034	-0.003	26.531	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	148	ALA	0	0.001	-0.002	30.103	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	149	TYR	0	0.018	-0.003	32.126	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	150	ALA	0	-0.009	0.000	32.804	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	151	LEU	0	0.000	0.011	31.781	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	152	ALA	0	-0.009	-0.013	34.760	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	153	THR	0	-0.054	-0.038	37.778	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	154	GLU	-1	-0.921	-0.960	36.635	0.108	0.108	0.000	0.000	0.000	0.000
141	A	155	LEU	0	-0.064	-0.040	37.485	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	156	LEU	0	-0.046	0.001	40.726	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	157	ASP	-1	-0.936	-0.972	43.641	0.082	0.082	0.000	0.000	0.000	0.000
144	A	158	ARG	1	0.840	0.918	38.579	-0.114	-0.114	0.000	0.000	0.000	0.000
145	A	159	GLY	0	-0.034	-0.030	44.545	0.001	0.001	0.000	0.000	0.000	0.000
146	A	160	HIS	0	-0.076	-0.032	42.605	0.000	0.000	0.000	0.000	0.000	0.000
147	A	161	PRO	0	0.054	0.036	42.603	0.007	0.007	0.000	0.000	0.000	0.000
148	A	162	PRO	0	-0.024	0.005	39.506	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	163	ARG	1	0.940	0.949	42.379	-0.106	-0.106	0.000	0.000	0.000	0.000
150	A	164	GLY	0	0.059	0.026	41.951	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	165	VAL	0	-0.052	-0.018	37.187	0.006	0.006	0.000	0.000	0.000	0.000
152	A	166	VAL	0	0.017	0.003	35.933	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	167	LEU	0	-0.016	-0.005	34.375	0.015	0.015	0.000	0.000	0.000	0.000
154	A	168	ILE	0	0.034	0.025	31.059	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	169	ASP	-1	-0.729	-0.906	30.066	0.224	0.224	0.000	0.000	0.000	0.000
156	A	170	VAL	0	-0.045	-0.001	30.595	0.011	0.011	0.000	0.000	0.000	0.000
157	A	171	TYR	0	0.021	0.002	29.618	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	172	PRO	0	-0.034	-0.003	31.196	0.003	0.003	0.000	0.000	0.000	0.000
159	A	173	PRO	0	0.059	0.014	30.587	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	174	GLY	0	-0.075	-0.029	33.036	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	175	HIS	0	-0.032	-0.005	35.590	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	176	GLN	0	-0.013	-0.011	33.369	0.000	0.000	0.000	0.000	0.000	0.000
163	A	177	ASP	-1	-0.915	-0.959	32.468	0.103	0.103	0.000	0.000	0.000	0.000
164	A	178	ALA	0	-0.019	-0.028	31.143	0.007	0.007	0.000	0.000	0.000	0.000
165	A	179	MET	0	-0.006	0.011	30.585	0.005	0.005	0.000	0.000	0.000	0.000
166	A	180	ASN	0	0.052	0.020	27.984	0.024	0.024	0.000	0.000	0.000	0.000
167	A	181	ALA	0	-0.023	-0.005	26.521	0.017	0.017	0.000	0.000	0.000	0.000
168	A	182	TRP	0	0.057	0.019	25.556	0.015	0.015	0.000	0.000	0.000	0.000
169	A	183	LEU	0	0.025	0.019	25.216	0.012	0.012	0.000	0.000	0.000	0.000
170	A	184	GLU	-1	-0.870	-0.904	19.396	0.380	0.380	0.000	0.000	0.000	0.000
171	A	185	GLU	-1	-0.996	-1.013	20.570	0.166	0.166	0.000	0.000	0.000	0.000
172	A	186	LEU	0	-0.020	0.007	21.507	0.005	0.005	0.000	0.000	0.000	0.000
173	A	187	THR	0	0.021	-0.010	17.607	0.037	0.037	0.000	0.000	0.000	0.000
174	A	188	ALA	0	-0.028	-0.003	16.250	0.063	0.063	0.000	0.000	0.000	0.000
175	A	189	THR	0	-0.092	-0.058	16.007	0.023	0.023	0.000	0.000	0.000	0.000
176	A	190	LEU	0	-0.028	0.003	18.278	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	191	PHE	0	-0.082	-0.051	10.175	0.108	0.108	0.000	0.000	0.000	0.000
178	A	192	ASP	-1	-0.927	-0.974	14.243	0.718	0.718	0.000	0.000	0.000	0.000
179	A	193	ARG	1	0.829	0.921	12.265	-1.342	-1.342	0.000	0.000	0.000	0.000
180	A	194	GLU	-1	-0.737	-0.831	10.139	1.895	1.895	0.000	0.000	0.000	0.000
181	A	195	THR	0	-0.035	-0.032	13.488	0.142	0.142	0.000	0.000	0.000	0.000
182	A	196	VAL	0	-0.008	0.001	12.653	0.063	0.063	0.000	0.000	0.000	0.000
183	A	197	ARG	1	0.830	0.893	4.093	-5.316	-5.132	0.001	-0.030	-0.155	0.000
184	A	198	MET	0	0.022	0.026	9.106	-0.215	-0.215	0.000	0.000	0.000	0.000
185	A	199	ASP	-1	-0.828	-0.903	7.022	3.874	3.874	0.000	0.000	0.000	0.000
186	A	200	ASP	-1	-0.911	-0.974	8.374	0.430	0.430	0.000	0.000	0.000	0.000
187	A	201	THR	0	0.010	-0.001	9.879	-0.138	-0.138	0.000	0.000	0.000	0.000
188	A	202	ARG	1	0.871	0.957	12.070	-1.032	-1.032	0.000	0.000	0.000	0.000
189	A	203	LEU	0	-0.019	-0.020	10.175	-0.101	-0.101	0.000	0.000	0.000	0.000
190	A	204	THR	0	-0.011	-0.010	14.276	-0.090	-0.090	0.000	0.000	0.000	0.000
191	A	205	ALA	0	0.030	0.021	16.425	-0.060	-0.060	0.000	0.000	0.000	0.000
192	A	206	LEU	0	0.013	0.021	17.231	-0.030	-0.030	0.000	0.000	0.000	0.000
193	A	207	GLY	0	0.050	-0.003	19.115	-0.034	-0.034	0.000	0.000	0.000	0.000
194	A	208	ALA	0	-0.040	-0.014	20.918	-0.029	-0.029	0.000	0.000	0.000	0.000
195	A	209	TYR	0	0.023	-0.021	21.707	-0.038	-0.038	0.000	0.000	0.000	0.000
196	A	210	ASP	-1	-0.794	-0.847	23.162	0.149	0.149	0.000	0.000	0.000	0.000
197	A	211	ARG	1	0.905	0.937	24.951	-0.088	-0.088	0.000	0.000	0.000	0.000
198	A	212	LEU	0	-0.068	-0.019	26.440	-0.014	-0.014	0.000	0.000	0.000	0.000
199	A	213	THR	0	-0.021	-0.038	27.196	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	214	GLY	0	0.036	0.037	29.159	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	215	GLN	0	-0.128	-0.067	30.323	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	216	TRP	0	0.046	0.018	32.895	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	217	ARG	1	0.911	0.955	34.657	-0.084	-0.084	0.000	0.000	0.000	0.000
204	A	218	PRO	0	0.029	0.027	36.382	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	219	ARG	1	0.952	0.976	38.659	-0.092	-0.092	0.000	0.000	0.000	0.000
206	A	220	GLU	-1	-0.933	-0.967	42.006	0.085	0.085	0.000	0.000	0.000	0.000
207	A	221	THR	0	0.026	-0.002	42.478	0.000	0.000	0.000	0.000	0.000	0.000
208	A	222	GLY	0	0.018	0.022	45.582	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	223	LEU	0	-0.042	-0.019	41.944	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	224	PRO	0	0.015	0.009	44.348	0.002	0.002	0.000	0.000	0.000	0.000
211	A	225	THR	0	0.010	-0.007	39.416	0.008	0.008	0.000	0.000	0.000	0.000
212	A	226	LEU	0	-0.020	-0.001	39.840	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	227	LEU	0	-0.031	-0.013	35.920	0.010	0.010	0.000	0.000	0.000	0.000
214	A	228	VAL	0	-0.010	-0.014	34.791	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	229	SER	0	0.033	0.020	34.286	0.010	0.010	0.000	0.000	0.000	0.000
216	A	230	ALA	0	0.075	0.029	32.047	0.003	0.003	0.000	0.000	0.000	0.000
217	A	231	GLY	0	-0.071	-0.026	34.006	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	232	GLU	-1	-0.980	-0.989	32.706	0.173	0.173	0.000	0.000	0.000	0.000
219	A	233	PRO	0	-0.005	-0.007	32.257	0.012	0.012	0.000	0.000	0.000	0.000
220	A	234	MET	0	-0.042	0.003	26.108	0.009	0.009	0.000	0.000	0.000	0.000
221	A	235	GLY	0	0.029	0.011	28.702	0.007	0.007	0.000	0.000	0.000	0.000
222	A	236	PRO	0	-0.057	-0.045	31.331	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	237	TRP	0	0.014	0.018	30.679	0.002	0.002	0.000	0.000	0.000	0.000
224	A	238	PRO	0	-0.070	-0.031	36.273	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	239	ASP	-1	-0.897	-0.939	39.762	0.081	0.081	0.000	0.000	0.000	0.000
226	A	240	ASP	-1	-0.877	-0.940	39.699	0.120	0.120	0.000	0.000	0.000	0.000
227	A	241	SER	0	-0.060	-0.034	37.862	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	242	TRP	0	0.021	0.008	33.800	0.005	0.005	0.000	0.000	0.000	0.000
229	A	243	LYS	1	0.851	0.913	33.778	-0.129	-0.129	0.000	0.000	0.000	0.000
230	A	244	PRO	0	-0.008	0.047	33.263	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	245	THR	0	-0.038	-0.032	34.848	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	246	TRP	0	0.050	-0.011	35.260	0.009	0.009	0.000	0.000	0.000	0.000
233	A	247	PRO	0	-0.031	-0.003	39.763	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	248	PHE	0	-0.014	-0.010	41.202	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	249	GLU	-1	-0.917	-0.945	44.574	0.087	0.087	0.000	0.000	0.000	0.000
236	A	250	HIS	0	-0.105	-0.063	41.506	0.007	0.007	0.000	0.000	0.000	0.000
237	A	251	ASP	-1	-0.873	-0.910	44.575	0.104	0.104	0.000	0.000	0.000	0.000
238	A	252	THR	0	-0.033	-0.037	40.507	0.009	0.009	0.000	0.000	0.000	0.000
239	A	253	VAL	0	-0.011	-0.013	39.570	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	254	ALA	0	-0.002	0.010	37.945	0.007	0.007	0.000	0.000	0.000	0.000
241	A	255	VAL	0	-0.033	-0.026	33.581	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	256	PRO	0	-0.024	-0.024	34.340	0.004	0.004	0.000	0.000	0.000	0.000
243	A	257	GLY	0	0.049	0.038	30.519	0.009	0.009	0.000	0.000	0.000	0.000
244	A	258	ASP	-1	-0.731	-0.859	26.155	0.298	0.298	0.000	0.000	0.000	0.000
245	A	259	HIS	0	-0.072	-0.071	25.233	0.021	0.021	0.000	0.000	0.000	0.000
246	A	260	PHE	0	-0.022	-0.023	22.341	0.019	0.019	0.000	0.000	0.000	0.000
247	A	261	THR	0	-0.028	-0.018	24.066	0.025	0.025	0.000	0.000	0.000	0.000
248	A	262	MET	0	-0.031	0.016	26.400	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	263	VAL	0	0.013	-0.003	26.521	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	264	GLN	0	-0.014	-0.023	20.267	-0.022	-0.022	0.000	0.000	0.000	0.000
251	A	265	GLU	-1	-0.995	-0.994	24.594	0.395	0.395	0.000	0.000	0.000	0.000
252	A	266	HIS	0	-0.067	-0.034	27.426	-0.039	-0.039	0.000	0.000	0.000	0.000
253	A	267	ALA	0	0.022	0.023	29.336	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	268	ASP	-1	-0.881	-0.961	31.269	0.225	0.225	0.000	0.000	0.000	0.000
255	A	269	ALA	0	-0.054	-0.029	34.738	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	270	ILE	0	0.033	0.021	31.948	-0.014	-0.014	0.000	0.000	0.000	0.000
257	A	271	ALA	0	0.019	0.018	35.892	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	272	ARG	1	0.889	0.928	37.384	-0.151	-0.151	0.000	0.000	0.000	0.000
259	A	273	HIS	0	-0.005	-0.001	38.230	-0.014	-0.014	0.000	0.000	0.000	0.000
260	A	274	ILE	0	0.017	0.013	37.434	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	275	ASP	-1	-0.905	-0.949	40.805	0.126	0.126	0.000	0.000	0.000	0.000
262	A	276	ALA	0	0.002	-0.007	43.476	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	277	TRP	0	-0.050	-0.011	40.680	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	278	LEU	0	-0.020	-0.012	41.535	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	279	GLY	0	-0.026	0.004	45.770	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	280	GLY	0	-0.052	-0.019	48.677	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	281	GLY	0	-0.031	-0.012	49.143	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:SER)