FMO DATABASE

FMODB ID: YZ7V2

Calculation Name: 1T06-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T06

Chain ID: A

ChEMBL ID:

UniProt ID: Q81BA8

Base Structure: X-ray

Registration Date: 2023-06-26

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	235
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3005240.471873
FMO2-HF: Nuclear repulsion	2910817.690565
FMO2-HF: Total energy	-94422.781308
FMO2-MP2: Total energy	-94693.2201

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:1:MET)

Summations of interaction energy for fragment #1(A: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.
-24.654	-21.894	26.065	-12.263	-16.564	-0.012

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.038 / q_NPA : 0.005

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	3	PHE	0	0.101	0.038	3.808	-0.870	1.588	-0.026	-1.299	-1.133	0.006
4	A	4	LYS	1	0.934	0.974	6.621	2.331	2.331	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.030	-0.054	2.316	-3.424	-1.732	3.208	-1.808	-3.093	-0.016
6	A	6	VAL	0	0.010	0.019	3.014	1.074	1.874	0.066	-0.161	-0.706	-0.001
7	A	7	MET	0	-0.001	0.001	5.006	0.832	0.924	-0.001	-0.003	-0.087	0.000
8	A	8	GLN	0	-0.046	-0.012	6.531	0.135	0.135	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.808	-0.915	2.431	3.355	6.402	1.629	-2.121	-2.555	-0.028
10	A	10	LEU	0	-0.023	-0.021	6.855	0.193	0.193	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.980	-0.981	9.752	0.168	0.168	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.030	0.017	9.512	0.040	0.040	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.089	-0.043	9.344	0.035	0.035	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.030	0.006	12.350	-0.035	-0.035	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.914	0.943	15.432	-0.699	-0.699	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.735	-0.860	18.892	0.133	0.133	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.934	0.963	22.266	-0.371	-0.371	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.005	-0.010	19.365	-0.030	-0.030	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.885	0.935	20.085	-0.091	-0.091	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.850	0.909	21.979	-0.171	-0.171	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.029	-0.005	24.643	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.005	-0.036	18.287	-0.031	-0.031	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.027	0.019	23.602	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.021	0.010	26.014	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.098	-0.064	25.475	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.044	0.028	27.590	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.022	0.014	22.408	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	28	HIS	1	0.891	0.919	23.573	0.104	0.104	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.810	-0.871	21.249	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.012	0.010	17.956	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.011	-0.011	17.957	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.031	0.007	12.097	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.018	-0.009	16.894	0.029	0.029	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.017	-0.005	12.506	0.055	0.055	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.016	0.008	15.935	-0.056	-0.056	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.084	0.027	15.151	0.158	0.158	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.006	-0.002	14.310	0.125	0.125	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.043	-0.026	12.784	0.147	0.147	0.000	0.000	0.000	0.000
39	A	39	MET	0	0.062	0.041	9.766	0.362	0.362	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.956	0.989	9.217	-0.849	-0.849	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.043	-0.028	8.011	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.052	0.012	3.817	0.396	1.008	0.118	-0.174	-0.557	0.000
43	A	43	ALA	0	0.039	0.018	4.860	-0.077	0.020	-0.001	-0.012	-0.083	0.000
44	A	44	LYS	1	0.888	0.949	6.813	-2.095	-2.095	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.764	0.876	2.204	-20.179	-28.111	19.260	-5.597	-5.731	0.031
46	A	46	ILE	0	-0.009	0.006	2.345	-3.828	-2.140	1.814	-1.066	-2.437	-0.004
47	A	47	LYS	1	0.891	0.955	4.735	1.555	1.680	-0.001	-0.013	-0.111	0.000
48	A	48	LEU	0	0.010	0.002	7.396	-0.377	-0.377	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.015	0.001	6.694	0.149	0.149	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.111	0.045	9.493	0.032	0.032	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.883	-0.942	11.142	-1.184	-1.184	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.010	-0.007	4.718	-0.131	-0.050	-0.001	-0.009	-0.071	0.000
53	A	53	ALA	0	-0.002	-0.001	9.278	0.206	0.206	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.753	-0.839	11.217	-0.406	-0.406	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.918	-0.953	10.526	-1.924	-1.924	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.031	-0.032	7.273	0.154	0.154	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.035	-0.030	11.718	0.176	0.176	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.003	0.001	15.040	0.088	0.088	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.066	-0.046	13.122	0.078	0.078	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.020	0.018	16.255	0.048	0.048	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.030	-0.014	15.148	0.125	0.125	0.000	0.000	0.000	0.000
62	A	62	TYR	0	0.076	0.024	15.867	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.729	-0.866	14.023	0.305	0.305	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.023	0.012	11.463	0.106	0.106	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.032	0.007	12.051	-0.038	-0.038	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.040	-0.053	14.101	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.037	-0.037	5.651	0.161	0.161	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.012	0.017	10.481	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.036	0.010	11.683	-0.059	-0.059	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.097	-0.059	10.834	0.029	0.029	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.039	-0.017	6.649	0.021	0.021	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.042	0.036	10.249	-0.253	-0.253	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.818	-0.908	13.078	-0.350	-0.350	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.047	0.010	14.964	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.783	0.879	16.284	0.375	0.375	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.039	-0.020	17.429	0.008	0.008	0.000	0.000	0.000	0.000
77	A	77	MET	0	-0.075	0.005	18.071	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.005	-0.032	20.641	0.052	0.052	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.804	-0.917	24.157	-0.151	-0.151	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.011	0.001	25.892	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.766	-0.848	20.692	-0.404	-0.404	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.027	-0.002	20.790	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.798	-0.895	23.466	-0.132	-0.132	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.791	0.863	19.085	0.459	0.459	0.000	0.000	0.000	0.000
85	A	85	TRP	0	-0.055	-0.048	14.427	0.046	0.046	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.049	-0.010	21.588	0.023	0.023	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.817	-0.888	24.615	-0.150	-0.150	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.026	-0.003	22.396	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.072	-0.044	22.567	0.013	0.013	0.000	0.000	0.000	0.000
90	A	90	TYR	0	0.018	0.004	21.565	0.031	0.031	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.021	0.001	22.025	0.019	0.019	0.000	0.000	0.000	0.000
92	A	92	TYR	0	0.068	0.011	25.103	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.099	-0.013	21.808	0.007	0.007	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.004	0.011	18.902	0.024	0.024	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.082	0.028	21.807	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.819	-0.892	24.496	0.040	0.040	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.017	-0.026	21.184	0.012	0.012	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.044	0.002	16.596	0.039	0.039	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.013	0.001	19.276	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.048	0.037	21.066	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.046	-0.021	18.870	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.046	0.042	16.555	0.034	0.034	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.021	0.035	19.450	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.053	-0.040	22.449	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.893	-0.947	18.477	0.125	0.125	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.005	0.010	21.508	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.051	-0.053	22.992	0.015	0.015	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.051	0.029	25.717	0.008	0.008	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.030	-0.003	26.212	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.058	0.010	27.625	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.869	-0.915	31.225	-0.076	-0.076	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.018	-0.001	27.013	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.016	-0.011	29.410	0.004	0.004	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.725	-0.823	30.649	-0.027	-0.027	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.793	0.893	30.508	0.138	0.138	0.000	0.000	0.000	0.000
116	A	116	TRP	0	-0.023	-0.046	24.704	0.006	0.006	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.042	0.003	32.520	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.005	-0.001	34.949	0.005	0.005	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.057	-0.042	34.101	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.027	0.010	36.284	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.863	-0.930	31.945	-0.066	-0.066	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.839	-0.918	32.900	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.026	0.002	28.213	0.013	0.013	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.830	0.908	29.214	0.139	0.139	0.000	0.000	0.000	0.000
125	A	125	MET	0	-0.034	0.003	30.320	0.006	0.006	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.063	-0.057	29.255	0.012	0.012	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.004	0.009	26.429	0.015	0.015	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.035	0.018	27.868	0.006	0.006	0.000	0.000	0.000	0.000
129	A	129	TRP	0	0.053	0.007	30.329	0.008	0.008	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.007	-0.015	26.926	0.017	0.017	0.000	0.000	0.000	0.000
131	A	131	CYS	0	-0.085	-0.023	26.496	0.016	0.016	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.015	-0.055	27.516	0.012	0.012	0.000	0.000	0.000	0.000
133	A	133	CYS	0	-0.079	-0.010	28.958	0.008	0.008	0.000	0.000	0.000	0.000
134	A	134	TRP	0	-0.009	-0.020	24.482	0.032	0.032	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.015	-0.007	26.728	0.011	0.011	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.003	0.013	28.342	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.000	0.006	27.839	0.008	0.008	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.045	-0.024	23.540	0.043	0.043	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.852	0.935	25.610	0.008	0.008	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.990	0.993	29.610	-0.099	-0.099	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.714	-0.866	32.910	0.065	0.065	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.035	-0.035	36.002	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.057	-0.011	32.505	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.037	-0.020	30.798	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.013	0.015	36.471	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.865	-0.946	39.971	0.031	0.031	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.039	0.006	42.098	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.851	0.920	35.657	0.023	0.023	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.008	-0.008	36.021	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	SER	0	0.023	0.004	39.841	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.908	-0.947	43.367	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	MET	0	-0.077	-0.033	35.252	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.042	-0.022	39.985	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.762	-0.869	42.075	0.024	0.024	0.000	0.000	0.000	0.000
155	A	155	MET	0	0.012	0.017	39.836	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.036	-0.015	38.689	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.817	0.893	41.744	-0.019	-0.019	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.876	-0.915	45.045	0.014	0.014	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.055	-0.056	42.636	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.022	0.000	38.763	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	HIS	0	-0.041	-0.051	41.477	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	HIS	0	-0.048	-0.016	43.941	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.039	-0.010	38.801	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.033	0.012	36.316	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.698	-0.845	36.110	0.036	0.036	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.917	0.944	30.087	-0.060	-0.060	0.000	0.000	0.000	0.000
167	A	167	THR	0	0.042	0.012	32.786	0.006	0.006	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.840	0.938	34.594	-0.023	-0.023	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.033	-0.024	32.075	0.010	0.010	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.022	0.008	31.046	0.010	0.010	0.000	0.000	0.000	0.000
171	A	171	MET	0	0.023	0.026	32.386	0.005	0.005	0.000	0.000	0.000	0.000
172	A	172	ASN	0	0.011	-0.001	35.725	0.011	0.011	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.029	-0.011	29.092	0.016	0.016	0.000	0.000	0.000	0.000
174	A	174	PHE	0	0.059	0.010	33.385	0.008	0.008	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.011	0.011	34.720	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.027	-0.035	34.699	0.007	0.007	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.015	-0.019	31.325	0.009	0.009	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.007	0.026	34.166	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.018	0.014	37.044	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.058	-0.015	34.185	0.004	0.004	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.062	-0.057	32.367	0.008	0.008	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.014	-0.003	34.483	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.040	0.004	37.152	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.019	0.016	39.527	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.009	0.010	41.110	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	186	HIS	0	-0.077	-0.045	40.980	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.848	-0.939	42.641	0.064	0.064	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.860	0.927	45.135	-0.030	-0.030	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.002	0.008	40.847	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.040	-0.020	42.964	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.879	-0.934	44.603	0.038	0.038	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.041	0.003	43.656	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.036	-0.009	42.209	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.899	0.949	43.936	-0.050	-0.050	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.969	-0.988	47.295	0.031	0.031	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.038	-0.003	42.413	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.006	0.016	45.805	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.068	-0.051	42.617	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.029	0.023	39.186	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.840	-0.892	39.976	0.050	0.050	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.006	0.006	34.264	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.822	0.884	37.315	-0.020	-0.020	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.827	0.898	32.154	-0.100	-0.100	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.845	-0.921	33.920	0.015	0.015	0.000	0.000	0.000	0.000
205	A	205	ASN	0	-0.062	-0.029	34.741	0.007	0.007	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.833	0.900	30.268	-0.094	-0.094	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.971	0.989	36.904	-0.087	-0.087	0.000	0.000	0.000	0.000
208	A	208	SER	0	0.010	0.006	37.010	0.009	0.009	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.060	-0.031	34.600	0.007	0.007	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.023	0.013	37.030	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.014	-0.002	34.726	0.009	0.009	0.000	0.000	0.000	0.000
212	A	212	ASN	0	0.067	0.022	38.620	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.058	0.030	38.825	0.008	0.008	0.000	0.000	0.000	0.000
214	A	214	SER	0	0.073	0.038	39.866	0.004	0.004	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.872	-0.921	40.549	0.116	0.116	0.000	0.000	0.000	0.000
216	A	216	SER	0	-0.073	-0.042	36.311	0.010	0.010	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.031	0.015	37.746	0.009	0.009	0.000	0.000	0.000	0.000
218	A	218	GLN	0	-0.014	-0.016	39.287	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.889	0.939	37.637	-0.131	-0.131	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.786	-0.860	32.772	0.198	0.198	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.009	0.000	36.940	0.006	0.006	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.847	-0.906	40.022	0.125	0.125	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.765	0.874	30.607	-0.207	-0.207	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.005	0.007	36.636	0.009	0.009	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.711	0.817	29.403	-0.204	-0.204	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.069	0.051	35.335	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.011	0.001	36.337	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	PHE	0	-0.076	-0.035	27.812	0.009	0.009	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.794	0.909	29.645	-0.092	-0.092	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.875	0.946	25.271	-0.173	-0.173	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.854	0.902	19.803	-0.165	-0.165	0.000	0.000	0.000	0.000
232	A	232	TYR	0	0.021	0.021	20.104	0.019	0.019	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.017	-0.013	19.234	0.028	0.028	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.929	0.972	15.861	-0.131	-0.131	0.000	0.000	0.000	0.000
235	A	235	CYS	0	0.005	0.030	13.310	0.066	0.066	0.000	0.000	0.000	0.000

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