FMO DATABASE

FMODB ID: 98L82

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	OptAll
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	-3380611.061226
FMO2-HF: Nuclear repulsion	3279927.235337
FMO2-HF: Total energy	-100683.825888
FMO2-MP2: Total energy	-100976.195604

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.
-0.413	1	0.017	-0.546	-0.885	0.001

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 : -0.021 / q_NPA : -0.029

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	0.026	0.000	3.863	-0.132	0.910	-0.009	-0.425	-0.609	0.001
4	A	18	LEU	0	-0.002	-0.004	6.566	0.416	0.416	0.000	0.000	0.000	0.000
5	A	19	ARG	1	0.867	0.920	5.196	-2.553	-2.553	0.000	0.000	0.000	0.000
6	A	20	ASP	-1	-0.803	-0.887	7.150	0.192	0.192	0.000	0.000	0.000	0.000
7	A	21	GLY	0	-0.017	-0.005	8.835	-0.015	-0.015	0.000	0.000	0.000	0.000
8	A	22	TYR	0	-0.074	-0.064	11.167	0.029	0.029	0.000	0.000	0.000	0.000
9	A	23	ARG	1	0.913	0.948	10.561	-0.454	-0.454	0.000	0.000	0.000	0.000
10	A	24	GLN	0	-0.070	-0.043	12.652	-0.030	-0.030	0.000	0.000	0.000	0.000
11	A	25	ALA	0	0.001	0.006	14.714	-0.034	-0.034	0.000	0.000	0.000	0.000
12	A	26	GLY	0	0.062	0.036	16.525	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	27	VAL	0	-0.042	-0.023	16.667	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	28	SER	0	-0.108	-0.066	18.887	-0.036	-0.036	0.000	0.000	0.000	0.000
15	A	29	GLY	0	0.020	0.030	21.252	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	30	ARG	1	0.880	0.940	20.422	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	31	VAL	0	0.101	0.049	18.666	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	32	ARG	1	0.846	0.882	20.934	-0.128	-0.128	0.000	0.000	0.000	0.000
19	A	33	SER	0	0.009	-0.022	22.969	0.003	0.003	0.000	0.000	0.000	0.000
20	A	34	TYR	0	-0.022	0.000	12.954	-0.066	-0.066	0.000	0.000	0.000	0.000
21	A	35	LEU	0	0.029	0.012	19.139	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	36	ASP	-1	-0.936	-0.956	20.846	0.027	0.027	0.000	0.000	0.000	0.000
23	A	37	LEU	0	0.009	-0.003	19.505	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	38	LEU	0	-0.041	-0.002	15.071	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	39	ALA	0	0.036	0.022	19.058	0.005	0.005	0.000	0.000	0.000	0.000
26	A	40	GLY	0	-0.022	0.008	22.568	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	41	LEU	0	-0.027	-0.030	16.481	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	42	SER	0	-0.030	-0.021	19.851	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	43	ASP	-1	-0.806	-0.884	20.722	0.056	0.056	0.000	0.000	0.000	0.000
30	A	44	PHE	0	-0.068	-0.027	21.221	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	45	ARG	1	0.800	0.909	16.138	-0.264	-0.264	0.000	0.000	0.000	0.000
32	A	46	GLU	-1	-0.907	-0.948	21.153	0.064	0.064	0.000	0.000	0.000	0.000
33	A	47	HIS	1	0.814	0.881	23.196	-0.058	-0.058	0.000	0.000	0.000	0.000
34	A	48	PHE	0	0.034	0.027	24.508	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	49	ASP	-1	-0.824	-0.924	28.614	0.078	0.078	0.000	0.000	0.000	0.000
36	A	50	GLY	0	-0.016	-0.015	31.826	0.004	0.004	0.000	0.000	0.000	0.000
37	A	51	SER	0	-0.110	-0.066	33.930	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	52	ASP	-1	-0.890	-0.934	30.917	0.053	0.053	0.000	0.000	0.000	0.000
39	A	53	GLY	0	-0.071	-0.035	31.513	0.009	0.009	0.000	0.000	0.000	0.000
40	A	54	PHE	0	-0.007	-0.007	23.586	0.001	0.001	0.000	0.000	0.000	0.000
41	A	55	SER	0	-0.083	-0.038	27.443	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	56	LEU	0	0.023	0.016	25.451	0.011	0.011	0.000	0.000	0.000	0.000
43	A	57	ASP	-1	-0.817	-0.900	26.420	0.186	0.186	0.000	0.000	0.000	0.000
44	A	58	LEU	0	-0.028	-0.012	27.019	0.025	0.025	0.000	0.000	0.000	0.000
45	A	59	VAL	0	0.026	0.003	23.888	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	60	ASP	-1	-0.829	-0.895	27.191	0.208	0.208	0.000	0.000	0.000	0.000
47	A	61	MET	0	-0.086	-0.024	25.632	0.028	0.028	0.000	0.000	0.000	0.000
48	A	62	ALA	0	0.002	-0.017	29.723	0.003	0.003	0.000	0.000	0.000	0.000
49	A	63	ASP	-1	-0.929	-0.944	33.249	0.169	0.169	0.000	0.000	0.000	0.000
50	A	64	GLY	0	0.011	-0.009	36.778	0.005	0.005	0.000	0.000	0.000	0.000
51	A	65	PRO	0	-0.070	-0.037	39.832	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	66	GLY	0	0.105	0.062	41.338	0.007	0.007	0.000	0.000	0.000	0.000
53	A	67	GLU	-1	-1.000	-1.001	43.266	0.102	0.102	0.000	0.000	0.000	0.000
54	A	68	VAL	0	-0.014	-0.009	41.384	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	69	THR	0	0.019	0.023	36.568	0.007	0.007	0.000	0.000	0.000	0.000
56	A	70	VAL	0	0.019	0.001	34.062	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	71	ILE	0	-0.029	-0.013	32.620	0.012	0.012	0.000	0.000	0.000	0.000
58	A	72	CYS	0	-0.019	0.005	29.091	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	73	CYS	0	0.004	0.011	28.125	0.007	0.007	0.000	0.000	0.000	0.000
60	A	74	ALA	0	-0.038	-0.016	22.565	0.011	0.011	0.000	0.000	0.000	0.000
61	A	75	GLY	0	0.009	-0.007	22.896	-0.030	-0.030	0.000	0.000	0.000	0.000
62	A	76	THR	0	-0.036	-0.033	21.870	0.017	0.017	0.000	0.000	0.000	0.000
63	A	77	ALA	0	0.074	0.039	19.070	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	78	ALA	0	0.032	0.007	13.619	0.039	0.039	0.000	0.000	0.000	0.000
65	A	79	ILE	0	0.012	0.004	13.473	0.144	0.144	0.000	0.000	0.000	0.000
66	A	80	SER	0	-0.033	-0.008	15.523	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	81	GLY	0	0.015	-0.006	17.699	0.078	0.078	0.000	0.000	0.000	0.000
68	A	82	PRO	0	0.024	0.002	20.208	0.010	0.010	0.000	0.000	0.000	0.000
69	A	83	HIS	0	0.011	0.014	17.477	-0.039	-0.039	0.000	0.000	0.000	0.000
70	A	84	GLU	-1	-0.723	-0.823	21.058	0.476	0.476	0.000	0.000	0.000	0.000
71	A	85	PHE	0	0.014	-0.001	22.458	-0.029	-0.029	0.000	0.000	0.000	0.000
72	A	86	THR	0	-0.034	-0.036	23.310	-0.035	-0.035	0.000	0.000	0.000	0.000
73	A	87	ARG	1	0.852	0.927	22.888	-0.464	-0.464	0.000	0.000	0.000	0.000
74	A	88	LEU	0	0.053	0.021	27.491	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	89	ALA	0	0.025	0.015	29.157	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	90	GLY	0	-0.013	-0.003	29.934	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	91	ALA	0	0.020	0.021	31.407	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	92	LEU	0	0.005	0.002	33.806	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	93	ARG	1	0.850	0.918	33.506	-0.233	-0.233	0.000	0.000	0.000	0.000
80	A	94	GLY	0	-0.007	-0.011	37.079	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	95	ILE	0	-0.045	0.001	39.161	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	96	ALA	0	0.020	-0.009	38.701	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	97	PRO	0	-0.013	0.020	36.115	0.009	0.009	0.000	0.000	0.000	0.000
84	A	98	VAL	0	0.012	0.000	30.473	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	99	ARG	1	0.779	0.871	31.496	-0.206	-0.206	0.000	0.000	0.000	0.000
86	A	100	ALA	0	0.015	0.006	26.511	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	101	VAL	0	0.032	0.008	27.369	0.005	0.005	0.000	0.000	0.000	0.000
88	A	102	PRO	0	-0.025	-0.010	23.042	0.023	0.023	0.000	0.000	0.000	0.000
89	A	103	GLN	0	0.064	0.033	22.697	-0.045	-0.045	0.000	0.000	0.000	0.000
90	A	104	PRO	0	0.016	0.026	21.628	0.038	0.038	0.000	0.000	0.000	0.000
91	A	105	GLY	0	0.001	-0.006	19.848	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	106	TYR	0	-0.031	-0.016	16.240	0.018	0.018	0.000	0.000	0.000	0.000
93	A	107	GLU	-1	-0.947	-0.962	14.757	0.742	0.742	0.000	0.000	0.000	0.000
94	A	108	GLU	-1	-0.966	-0.991	13.189	0.331	0.331	0.000	0.000	0.000	0.000
95	A	109	GLY	0	-0.014	-0.007	15.277	-0.036	-0.036	0.000	0.000	0.000	0.000
96	A	110	GLU	-1	-0.830	-0.902	18.243	0.319	0.319	0.000	0.000	0.000	0.000
97	A	111	PRO	0	0.002	0.013	19.607	0.009	0.009	0.000	0.000	0.000	0.000
98	A	112	LEU	0	-0.036	-0.012	19.100	0.033	0.033	0.000	0.000	0.000	0.000
99	A	113	PRO	0	0.032	0.025	23.034	-0.026	-0.026	0.000	0.000	0.000	0.000
100	A	114	SER	0	-0.022	0.001	26.481	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	115	SER	0	-0.006	-0.018	29.308	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	116	MET	0	0.076	0.019	29.727	0.011	0.011	0.000	0.000	0.000	0.000
103	A	117	ALA	0	0.027	0.021	31.328	0.007	0.007	0.000	0.000	0.000	0.000
104	A	118	ALA	0	-0.041	-0.005	30.294	0.001	0.001	0.000	0.000	0.000	0.000
105	A	119	VAL	0	-0.012	-0.012	26.372	0.006	0.006	0.000	0.000	0.000	0.000
106	A	120	ALA	0	0.030	0.023	29.616	0.011	0.011	0.000	0.000	0.000	0.000
107	A	121	ALA	0	0.009	0.002	32.437	0.002	0.002	0.000	0.000	0.000	0.000
108	A	122	VAL	0	0.023	0.007	28.385	0.001	0.001	0.000	0.000	0.000	0.000
109	A	123	GLN	0	-0.035	-0.028	27.669	0.021	0.021	0.000	0.000	0.000	0.000
110	A	124	ALA	0	0.021	0.001	31.252	0.000	0.000	0.000	0.000	0.000	0.000
111	A	125	ASP	-1	-0.839	-0.894	34.332	0.112	0.112	0.000	0.000	0.000	0.000
112	A	126	ALA	0	-0.013	-0.006	31.546	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	127	VAL	0	0.013	0.008	33.516	0.002	0.002	0.000	0.000	0.000	0.000
114	A	128	ILE	0	0.030	0.015	35.497	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	129	ARG	1	0.761	0.872	31.600	-0.169	-0.169	0.000	0.000	0.000	0.000
116	A	130	THR	0	-0.074	-0.051	34.040	0.002	0.002	0.000	0.000	0.000	0.000
117	A	131	GLN	0	-0.002	0.026	37.401	0.000	0.000	0.000	0.000	0.000	0.000
118	A	132	GLY	0	0.004	-0.001	39.885	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	133	ASP	-1	-0.962	-0.983	43.339	0.102	0.102	0.000	0.000	0.000	0.000
120	A	134	LYS	1	0.852	0.941	41.623	-0.127	-0.127	0.000	0.000	0.000	0.000
121	A	135	PRO	0	-0.016	-0.022	42.706	0.003	0.003	0.000	0.000	0.000	0.000
122	A	136	PHE	0	0.020	0.001	37.578	0.006	0.006	0.000	0.000	0.000	0.000
123	A	137	VAL	0	-0.005	0.009	37.776	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	138	VAL	0	0.000	0.009	33.500	0.009	0.009	0.000	0.000	0.000	0.000
125	A	139	ALA	0	0.028	0.009	32.687	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	140	GLY	0	0.038	0.015	29.071	0.010	0.010	0.000	0.000	0.000	0.000
127	A	141	HIS	0	0.000	-0.011	25.063	-0.027	-0.027	0.000	0.000	0.000	0.000
128	A	142	SER	0	0.010	0.006	25.825	0.013	0.013	0.000	0.000	0.000	0.000
129	A	143	ALA	0	0.007	-0.007	24.716	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	144	GLY	0	0.067	0.024	26.164	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	145	ALA	0	-0.036	-0.009	26.874	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	146	LEU	0	-0.009	-0.003	28.950	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	147	MET	0	-0.040	-0.003	26.377	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	148	ALA	0	0.017	0.012	29.871	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	149	TYR	0	0.016	-0.009	32.051	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	150	ALA	0	-0.013	0.002	32.499	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	151	LEU	0	-0.010	-0.001	31.661	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	152	ALA	0	-0.001	-0.015	34.434	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	153	THR	0	-0.066	-0.035	37.425	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	154	GLU	-1	-0.886	-0.959	36.627	0.105	0.105	0.000	0.000	0.000	0.000
141	A	155	LEU	0	-0.058	-0.029	37.142	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	156	LEU	0	-0.056	-0.015	40.404	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	157	ASP	-1	-0.929	-0.964	43.538	0.083	0.083	0.000	0.000	0.000	0.000
144	A	158	ARG	1	0.813	0.891	37.908	-0.115	-0.115	0.000	0.000	0.000	0.000
145	A	159	GLY	0	-0.019	-0.012	43.959	0.002	0.002	0.000	0.000	0.000	0.000
146	A	160	HIS	0	-0.075	-0.039	42.191	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	161	PRO	0	0.041	0.029	42.208	0.007	0.007	0.000	0.000	0.000	0.000
148	A	162	PRO	0	-0.016	0.009	39.104	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	163	ARG	1	0.920	0.931	41.770	-0.108	-0.108	0.000	0.000	0.000	0.000
150	A	164	GLY	0	0.048	0.029	41.849	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	165	VAL	0	-0.037	-0.023	36.920	0.007	0.007	0.000	0.000	0.000	0.000
152	A	166	VAL	0	0.005	-0.002	35.287	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	167	LEU	0	-0.025	-0.011	33.767	0.015	0.015	0.000	0.000	0.000	0.000
154	A	168	ILE	0	0.017	0.010	30.375	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	169	ASP	-1	-0.691	-0.868	29.633	0.224	0.224	0.000	0.000	0.000	0.000
156	A	170	VAL	0	-0.017	0.004	30.213	0.011	0.011	0.000	0.000	0.000	0.000
157	A	171	TYR	0	0.002	-0.017	29.398	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	172	PRO	0	-0.018	0.001	31.076	0.004	0.004	0.000	0.000	0.000	0.000
159	A	173	PRO	0	-0.015	-0.020	30.183	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	174	GLY	0	-0.032	-0.007	32.721	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	175	HIS	0	-0.043	-0.016	35.191	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	176	GLN	0	0.012	0.008	33.283	0.001	0.001	0.000	0.000	0.000	0.000
163	A	177	ASP	-1	-0.887	-0.938	31.863	0.111	0.111	0.000	0.000	0.000	0.000
164	A	178	ALA	0	-0.015	-0.018	30.498	0.008	0.008	0.000	0.000	0.000	0.000
165	A	179	MET	0	0.018	0.017	30.007	0.005	0.005	0.000	0.000	0.000	0.000
166	A	180	ASN	0	0.033	0.012	27.432	0.026	0.026	0.000	0.000	0.000	0.000
167	A	181	ALA	0	-0.034	-0.014	26.064	0.018	0.018	0.000	0.000	0.000	0.000
168	A	182	TRP	0	0.057	0.019	24.976	0.020	0.020	0.000	0.000	0.000	0.000
169	A	183	LEU	0	0.028	0.019	24.915	0.016	0.016	0.000	0.000	0.000	0.000
170	A	184	GLU	-1	-0.821	-0.864	18.987	0.396	0.396	0.000	0.000	0.000	0.000
171	A	185	GLU	-1	-0.991	-1.013	20.339	0.168	0.168	0.000	0.000	0.000	0.000
172	A	186	LEU	0	-0.021	0.005	20.720	0.014	0.014	0.000	0.000	0.000	0.000
173	A	187	THR	0	0.030	-0.006	17.522	0.041	0.041	0.000	0.000	0.000	0.000
174	A	188	ALA	0	-0.044	-0.011	16.047	0.067	0.067	0.000	0.000	0.000	0.000
175	A	189	THR	0	-0.100	-0.075	15.824	0.009	0.009	0.000	0.000	0.000	0.000
176	A	190	LEU	0	-0.014	0.012	17.895	0.006	0.006	0.000	0.000	0.000	0.000
177	A	191	PHE	0	-0.069	-0.047	9.779	0.103	0.103	0.000	0.000	0.000	0.000
178	A	192	ASP	-1	-0.872	-0.926	13.768	0.816	0.816	0.000	0.000	0.000	0.000
179	A	193	ARG	1	0.789	0.872	11.970	-1.297	-1.297	0.000	0.000	0.000	0.000
180	A	194	GLU	-1	-0.728	-0.820	9.213	2.415	2.415	0.000	0.000	0.000	0.000
181	A	195	THR	0	-0.036	-0.024	13.018	0.132	0.132	0.000	0.000	0.000	0.000
182	A	196	VAL	0	-0.015	-0.003	12.747	0.049	0.049	0.000	0.000	0.000	0.000
183	A	197	ARG	1	0.816	0.881	3.580	-5.959	-5.588	0.026	-0.121	-0.276	0.000
184	A	198	MET	0	0.032	0.028	8.824	-0.230	-0.230	0.000	0.000	0.000	0.000
185	A	199	ASP	-1	-0.834	-0.896	6.583	4.113	4.113	0.000	0.000	0.000	0.000
186	A	200	ASP	-1	-0.912	-0.970	8.341	0.254	0.254	0.000	0.000	0.000	0.000
187	A	201	THR	0	0.017	0.008	10.063	-0.121	-0.121	0.000	0.000	0.000	0.000
188	A	202	ARG	1	0.858	0.929	11.559	-1.098	-1.098	0.000	0.000	0.000	0.000
189	A	203	LEU	0	-0.021	-0.016	10.062	-0.106	-0.106	0.000	0.000	0.000	0.000
190	A	204	THR	0	-0.023	-0.037	13.999	-0.108	-0.108	0.000	0.000	0.000	0.000
191	A	205	ALA	0	0.010	0.017	16.075	-0.059	-0.059	0.000	0.000	0.000	0.000
192	A	206	LEU	0	-0.010	0.001	16.853	-0.040	-0.040	0.000	0.000	0.000	0.000
193	A	207	GLY	0	0.033	0.006	18.545	-0.037	-0.037	0.000	0.000	0.000	0.000
194	A	208	ALA	0	0.011	0.012	20.362	-0.030	-0.030	0.000	0.000	0.000	0.000
195	A	209	TYR	0	0.001	-0.043	21.190	-0.031	-0.031	0.000	0.000	0.000	0.000
196	A	210	ASP	-1	-0.768	-0.819	22.721	0.145	0.145	0.000	0.000	0.000	0.000
197	A	211	ARG	1	0.824	0.887	24.587	-0.084	-0.084	0.000	0.000	0.000	0.000
198	A	212	LEU	0	-0.072	-0.031	25.990	-0.013	-0.013	0.000	0.000	0.000	0.000
199	A	213	THR	0	-0.010	-0.036	26.780	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	214	GLY	0	0.012	0.023	28.705	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	215	GLN	0	-0.063	-0.039	30.279	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	216	TRP	0	0.046	0.032	32.584	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	217	ARG	1	0.868	0.912	34.322	-0.092	-0.092	0.000	0.000	0.000	0.000
204	A	218	PRO	0	-0.010	0.025	36.184	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	219	ARG	1	0.914	0.959	38.133	-0.097	-0.097	0.000	0.000	0.000	0.000
206	A	220	GLU	-1	-0.920	-0.962	41.391	0.086	0.086	0.000	0.000	0.000	0.000
207	A	221	THR	0	0.031	0.002	41.549	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	222	GLY	0	0.030	0.033	44.701	0.001	0.001	0.000	0.000	0.000	0.000
209	A	223	LEU	0	-0.052	-0.026	42.038	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	224	PRO	0	0.022	0.015	44.049	0.002	0.002	0.000	0.000	0.000	0.000
211	A	225	THR	0	0.017	0.005	39.271	0.008	0.008	0.000	0.000	0.000	0.000
212	A	226	LEU	0	-0.010	0.007	39.368	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	227	LEU	0	-0.016	-0.007	35.695	0.011	0.011	0.000	0.000	0.000	0.000
214	A	228	VAL	0	-0.019	-0.011	34.647	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	229	SER	0	-0.019	-0.026	34.143	0.010	0.010	0.000	0.000	0.000	0.000
216	A	230	ALA	0	0.031	-0.003	31.408	0.000	0.000	0.000	0.000	0.000	0.000
217	A	231	GLY	0	-0.037	-0.004	33.256	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	232	GLU	-1	-1.006	-1.005	32.266	0.177	0.177	0.000	0.000	0.000	0.000
219	A	233	PRO	0	-0.028	-0.013	31.967	0.012	0.012	0.000	0.000	0.000	0.000
220	A	234	MET	0	-0.034	0.003	26.096	0.010	0.010	0.000	0.000	0.000	0.000
221	A	235	GLY	0	0.028	0.012	28.340	0.008	0.008	0.000	0.000	0.000	0.000
222	A	236	PRO	0	-0.056	-0.042	30.942	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	237	TRP	0	-0.004	0.001	30.453	0.003	0.003	0.000	0.000	0.000	0.000
224	A	238	PRO	0	-0.087	-0.025	36.081	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	239	ASP	-1	-0.859	-0.928	39.548	0.079	0.079	0.000	0.000	0.000	0.000
226	A	240	ASP	-1	-0.851	-0.916	39.236	0.123	0.123	0.000	0.000	0.000	0.000
227	A	241	SER	0	-0.059	-0.039	37.848	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	242	TRP	0	-0.004	-0.002	33.433	0.005	0.005	0.000	0.000	0.000	0.000
229	A	243	LYS	1	0.879	0.926	33.414	-0.132	-0.132	0.000	0.000	0.000	0.000
230	A	244	PRO	0	0.001	0.039	32.992	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	245	THR	0	-0.049	-0.048	34.578	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	246	TRP	0	0.043	-0.006	34.871	0.009	0.009	0.000	0.000	0.000	0.000
233	A	247	PRO	0	-0.023	0.002	39.235	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	248	PHE	0	-0.019	-0.007	40.902	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	249	GLU	-1	-0.935	-0.963	43.863	0.088	0.088	0.000	0.000	0.000	0.000
236	A	250	HIS	0	-0.099	-0.065	41.401	0.008	0.008	0.000	0.000	0.000	0.000
237	A	251	ASP	-1	-0.862	-0.903	43.920	0.106	0.106	0.000	0.000	0.000	0.000
238	A	252	THR	0	-0.033	-0.033	40.438	0.010	0.010	0.000	0.000	0.000	0.000
239	A	253	VAL	0	-0.006	0.004	38.886	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	254	ALA	0	0.023	0.028	37.470	0.006	0.006	0.000	0.000	0.000	0.000
241	A	255	VAL	0	-0.031	-0.020	33.128	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	256	PRO	0	-0.031	-0.023	34.203	0.002	0.002	0.000	0.000	0.000	0.000
243	A	257	GLY	0	0.082	0.056	30.400	0.012	0.012	0.000	0.000	0.000	0.000
244	A	258	ASP	-1	-0.726	-0.842	25.971	0.301	0.301	0.000	0.000	0.000	0.000
245	A	259	HIS	0	-0.032	-0.050	24.721	0.025	0.025	0.000	0.000	0.000	0.000
246	A	260	PHE	0	-0.023	-0.014	21.984	0.019	0.019	0.000	0.000	0.000	0.000
247	A	261	THR	0	0.015	-0.028	24.321	0.014	0.014	0.000	0.000	0.000	0.000
248	A	262	MET	0	-0.058	0.013	26.205	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	263	VAL	0	0.013	-0.001	26.010	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	264	GLN	0	0.004	-0.016	19.940	-0.027	-0.027	0.000	0.000	0.000	0.000
251	A	265	GLU	-1	-0.969	-0.976	24.755	0.397	0.397	0.000	0.000	0.000	0.000
252	A	266	HIS	0	-0.026	-0.013	27.518	-0.038	-0.038	0.000	0.000	0.000	0.000
253	A	267	ALA	0	0.010	0.011	28.958	-0.016	-0.016	0.000	0.000	0.000	0.000
254	A	268	ASP	-1	-0.877	-0.957	30.920	0.232	0.232	0.000	0.000	0.000	0.000
255	A	269	ALA	0	-0.047	-0.021	34.228	-0.016	-0.016	0.000	0.000	0.000	0.000
256	A	270	ILE	0	0.015	0.010	31.218	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	271	ALA	0	0.002	0.004	35.186	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	272	ARG	1	0.869	0.926	36.710	-0.154	-0.154	0.000	0.000	0.000	0.000
259	A	273	HIS	0	-0.023	-0.013	37.647	-0.016	-0.016	0.000	0.000	0.000	0.000
260	A	274	ILE	0	0.017	0.010	37.100	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	275	ASP	-1	-0.887	-0.940	40.362	0.126	0.126	0.000	0.000	0.000	0.000
262	A	276	ALA	0	-0.005	-0.012	42.946	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	277	TRP	0	-0.046	-0.005	40.458	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	278	LEU	0	-0.002	-0.018	40.757	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	279	GLY	0	-0.037	-0.006	45.016	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	280	GLY	0	-0.052	-0.022	48.177	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	281	GLY	0	-0.045	-0.010	48.045	-0.005	-0.005	0.000	0.000	0.000	0.000

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