FMO DATABASE

FMODB ID: 2J5RR

Calculation Name: 4U4E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U4E

Chain ID: A

ChEMBL ID:

UniProt ID: D1C159

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	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	361
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5522638.815059
FMO2-HF: Nuclear repulsion	5387862.991499
FMO2-HF: Total energy	-134775.82356
FMO2-MP2: Total energy	-135162.948122

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:3:THR)

Summations of interaction energy for fragment #1(A:3:THR)

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.
-3.497	-0.368	0.044	-1.305	-1.868	0.002

Interaction energy analysis for fragmet #1(A:3:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : -0.007

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	5	SER	0	-0.023	-0.010	3.207	-3.846	-1.642	0.028	-1.005	-1.227	0.001
4	A	6	GLY	0	0.040	0.022	4.896	-1.173	-1.116	-0.001	-0.003	-0.053	0.000
5	A	7	LYS	1	0.863	0.921	3.185	-0.807	-0.166	0.017	-0.250	-0.407	0.001
6	A	8	THR	0	-0.021	-0.003	8.197	0.018	0.018	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.020	0.011	10.974	0.052	0.052	0.000	0.000	0.000	0.000
8	A	10	ILE	0	-0.021	-0.004	13.915	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	11	VAL	0	0.003	-0.007	17.195	-0.034	-0.034	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.033	0.023	20.160	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	13	VAL	0	-0.061	-0.039	21.901	0.038	0.038	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.011	0.012	24.583	-0.023	-0.023	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.777	-0.864	27.928	0.199	0.199	0.000	0.000	0.000	0.000
14	A	16	SER	0	0.024	-0.011	30.487	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	17	ASP	-1	-0.830	-0.930	33.494	0.130	0.130	0.000	0.000	0.000	0.000
16	A	18	GLN	0	-0.069	-0.024	36.548	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	19	ILE	0	0.000	-0.002	33.260	0.008	0.008	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.039	0.017	36.703	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.916	0.943	38.391	-0.096	-0.096	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.043	-0.021	38.375	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	23	PRO	0	0.007	-0.005	41.320	0.002	0.002	0.000	0.000	0.000	0.000
22	A	24	ASP	-1	-0.898	-0.949	43.266	0.093	0.093	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.777	0.895	38.094	-0.126	-0.126	0.000	0.000	0.000	0.000
24	A	26	PRO	0	0.011	0.005	38.356	0.004	0.004	0.000	0.000	0.000	0.000
25	A	27	ALA	0	0.021	-0.006	33.509	0.003	0.003	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.019	0.014	32.821	0.008	0.008	0.000	0.000	0.000	0.000
27	A	29	ALA	0	0.012	0.017	33.469	0.005	0.005	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.005	-0.006	33.571	0.003	0.003	0.000	0.000	0.000	0.000
29	A	31	HIS	0	-0.019	0.007	27.350	0.016	0.016	0.000	0.000	0.000	0.000
30	A	32	ALA	0	0.013	0.006	29.816	0.010	0.010	0.000	0.000	0.000	0.000
31	A	33	GLU	-1	-0.770	-0.866	31.855	0.140	0.140	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.001	0.015	28.536	0.000	0.000	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.026	-0.001	27.163	0.009	0.009	0.000	0.000	0.000	0.000
34	A	36	LEU	0	-0.018	-0.007	27.988	0.002	0.002	0.000	0.000	0.000	0.000
35	A	37	ASN	0	-0.025	-0.012	30.252	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	38	ALA	0	-0.023	-0.007	24.989	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	39	LEU	0	-0.039	-0.020	24.819	0.006	0.006	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.858	-0.916	26.891	0.117	0.117	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.766	-0.843	25.504	0.199	0.199	0.000	0.000	0.000	0.000
40	A	42	ALA	0	0.069	0.031	23.402	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	43	GLY	0	-0.048	-0.021	25.163	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.067	-0.019	22.364	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	45	THR	0	-0.033	-0.036	27.073	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	46	LEU	0	0.066	0.019	27.636	0.010	0.010	0.000	0.000	0.000	0.000
45	A	47	ARG	1	0.905	0.941	28.153	-0.109	-0.109	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.818	-0.881	24.549	0.152	0.152	0.000	0.000	0.000	0.000
47	A	49	VAL	0	-0.036	-0.005	23.245	0.017	0.017	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.681	-0.811	20.395	0.295	0.295	0.000	0.000	0.000	0.000
49	A	51	GLY	0	-0.007	-0.017	19.641	0.017	0.017	0.000	0.000	0.000	0.000
50	A	52	LEU	0	-0.005	0.006	20.705	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.070	-0.031	16.543	0.013	0.013	0.000	0.000	0.000	0.000
52	A	54	THR	0	0.004	-0.004	21.150	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	55	ALA	0	-0.007	-0.008	23.644	0.015	0.015	0.000	0.000	0.000	0.000
54	A	56	GLY	0	0.048	0.025	25.530	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	57	ILE	0	-0.031	-0.001	28.580	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	58	SER	0	0.007	0.019	28.198	0.026	0.026	0.000	0.000	0.000	0.000
57	A	59	PRO	0	0.024	-0.002	24.735	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	60	LEU	0	0.008	0.014	26.924	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.854	-0.935	29.581	0.157	0.157	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.004	-0.009	27.326	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	63	GLY	0	0.016	0.004	29.329	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.941	-0.970	29.844	0.123	0.123	0.000	0.000	0.000	0.000
63	A	65	TYR	0	-0.046	-0.032	33.537	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.049	-0.022	29.166	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	67	GLY	0	-0.016	0.005	32.885	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	68	ILE	0	-0.085	-0.043	26.974	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.932	-0.971	28.920	0.140	0.140	0.000	0.000	0.000	0.000
68	A	70	PRO	0	-0.047	-0.007	23.351	0.000	0.000	0.000	0.000	0.000	0.000
69	A	71	SER	0	0.029	0.010	20.446	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	72	TYR	0	-0.083	-0.060	16.343	0.043	0.043	0.000	0.000	0.000	0.000
71	A	73	THR	0	0.045	0.027	20.723	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	74	ASP	-1	-0.828	-0.886	17.887	0.567	0.567	0.000	0.000	0.000	0.000
73	A	75	GLY	0	0.073	0.030	20.691	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	76	THR	0	-0.028	-0.032	21.678	0.045	0.045	0.000	0.000	0.000	0.000
75	A	77	ALA	0	-0.020	0.001	24.041	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	78	VAL	0	0.061	0.017	26.329	0.003	0.003	0.000	0.000	0.000	0.000
77	A	79	GLY	0	-0.013	-0.002	29.689	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	80	GLY	0	-0.036	-0.009	26.447	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.016	-0.008	23.597	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	82	SER	0	-0.046	-0.034	20.444	0.038	0.038	0.000	0.000	0.000	0.000
81	A	83	PHE	0	0.021	0.011	19.583	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	84	VAL	0	0.097	0.029	15.122	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	85	ILE	0	0.004	0.008	13.723	0.116	0.116	0.000	0.000	0.000	0.000
84	A	86	HIS	0	0.050	0.037	14.539	0.095	0.095	0.000	0.000	0.000	0.000
85	A	87	LEU	0	0.060	0.035	13.506	0.023	0.023	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.002	0.005	10.370	0.118	0.118	0.000	0.000	0.000	0.000
87	A	89	HIS	1	0.819	0.887	10.521	-0.591	-0.591	0.000	0.000	0.000	0.000
88	A	90	ALA	0	0.057	0.035	12.926	0.002	0.002	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.034	0.019	8.890	-0.028	-0.028	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.007	-0.014	8.674	0.044	0.044	0.000	0.000	0.000	0.000
91	A	93	ALA	0	-0.005	0.016	9.597	-0.110	-0.110	0.000	0.000	0.000	0.000
92	A	94	ILE	0	0.019	0.018	12.143	-0.107	-0.107	0.000	0.000	0.000	0.000
93	A	95	VAL	0	-0.044	-0.023	6.136	-0.070	-0.070	0.000	0.000	0.000	0.000
94	A	96	THR	0	-0.106	-0.074	9.627	-0.135	-0.135	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.009	0.010	11.225	-0.115	-0.115	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.771	0.884	14.472	-0.432	-0.432	0.000	0.000	0.000	0.000
97	A	99	CYS	0	-0.068	-0.020	15.939	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	100	SER	0	-0.066	-0.064	16.098	0.027	0.027	0.000	0.000	0.000	0.000
99	A	101	VAL	0	-0.034	-0.027	17.576	0.002	0.002	0.000	0.000	0.000	0.000
100	A	102	ALA	0	0.013	0.012	16.891	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	103	LEU	0	0.015	0.021	18.831	0.009	0.009	0.000	0.000	0.000	0.000
102	A	104	ILE	0	-0.038	-0.032	16.978	0.025	0.025	0.000	0.000	0.000	0.000
103	A	105	THR	0	0.006	-0.015	21.579	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	106	HIS	0	-0.023	-0.031	21.246	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	107	GLY	0	0.020	0.019	26.220	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.841	-0.904	29.771	0.186	0.186	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.002	-0.016	33.338	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.056	0.028	35.832	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	111	ARG	1	0.815	0.923	36.700	-0.115	-0.115	0.000	0.000	0.000	0.000
110	A	112	SER	0	-0.081	-0.094	40.045	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	113	ARG	1	0.850	0.933	39.835	-0.124	-0.124	0.000	0.000	0.000	0.000
112	A	114	VAL	0	0.032	0.021	40.433	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	115	GLY	0	0.002	-0.001	39.825	0.006	0.006	0.000	0.000	0.000	0.000
114	A	116	MET	0	-0.039	-0.003	35.450	0.000	0.000	0.000	0.000	0.000	0.000
115	A	117	PRO	0	0.023	0.017	40.204	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	118	PRO	0	0.005	0.003	43.209	0.004	0.004	0.000	0.000	0.000	0.000
117	A	139	PRO	0	0.036	-0.004	33.369	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	140	VAL	0	0.045	0.022	35.780	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	141	GLY	0	0.027	0.018	37.360	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	142	ALA	0	0.005	0.009	34.720	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	143	TYR	0	0.006	-0.021	29.263	0.002	0.002	0.000	0.000	0.000	0.000
122	A	144	ALA	0	0.005	0.015	34.625	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	145	LEU	0	0.008	0.006	38.033	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	146	ALA	0	-0.019	0.000	33.181	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	147	CYS	0	0.006	0.018	35.334	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	148	SER	0	-0.055	-0.037	36.147	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	149	ARG	1	0.835	0.903	36.117	-0.091	-0.091	0.000	0.000	0.000	0.000
128	A	150	HIS	0	-0.022	-0.005	31.320	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	151	MET	0	-0.015	-0.020	35.951	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	152	ALA	0	-0.051	-0.016	39.018	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	153	GLU	-1	-0.820	-0.868	35.557	0.079	0.079	0.000	0.000	0.000	0.000
132	A	154	TYR	0	-0.046	-0.056	33.032	0.001	0.001	0.000	0.000	0.000	0.000
133	A	155	GLY	0	0.014	0.024	37.554	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	156	THR	0	-0.020	-0.018	35.409	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	157	THR	0	-0.004	-0.030	38.203	0.000	0.000	0.000	0.000	0.000	0.000
136	A	158	LYS	1	0.823	0.893	39.522	-0.086	-0.086	0.000	0.000	0.000	0.000
137	A	159	GLU	-1	-0.817	-0.899	40.912	0.076	0.076	0.000	0.000	0.000	0.000
138	A	160	GLN	0	0.034	0.017	36.795	0.005	0.005	0.000	0.000	0.000	0.000
139	A	161	LEU	0	0.004	0.002	35.224	0.007	0.007	0.000	0.000	0.000	0.000
140	A	162	ALA	0	0.024	0.027	36.906	0.007	0.007	0.000	0.000	0.000	0.000
141	A	163	GLU	-1	-0.782	-0.868	36.496	0.088	0.088	0.000	0.000	0.000	0.000
142	A	164	ILE	0	0.036	0.028	31.327	0.002	0.002	0.000	0.000	0.000	0.000
143	A	165	ALA	0	0.023	0.030	34.531	0.005	0.005	0.000	0.000	0.000	0.000
144	A	166	VAL	0	-0.035	-0.019	36.814	0.000	0.000	0.000	0.000	0.000	0.000
145	A	167	ALA	0	-0.008	0.001	34.059	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	168	THR	0	-0.008	-0.024	32.171	0.005	0.005	0.000	0.000	0.000	0.000
147	A	169	ARG	1	0.852	0.921	34.183	-0.105	-0.105	0.000	0.000	0.000	0.000
148	A	170	LYS	1	0.898	0.927	36.974	-0.091	-0.091	0.000	0.000	0.000	0.000
149	A	171	TRP	0	0.013	0.011	30.777	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	172	ALA	0	0.012	0.012	34.467	0.001	0.001	0.000	0.000	0.000	0.000
151	A	173	MET	0	-0.079	-0.021	36.184	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	174	LEU	0	-0.003	0.008	34.844	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	175	ASN	0	-0.001	0.003	33.010	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	176	PRO	0	-0.045	-0.037	35.731	0.000	0.000	0.000	0.000	0.000	0.000
155	A	177	LYS	1	0.872	0.941	33.931	-0.147	-0.147	0.000	0.000	0.000	0.000
156	A	178	ALA	0	-0.055	-0.002	35.535	0.006	0.006	0.000	0.000	0.000	0.000
157	A	179	TYR	0	0.003	0.006	36.712	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	180	MET	0	-0.069	-0.029	38.510	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	181	ARG	1	0.867	0.917	39.188	-0.099	-0.099	0.000	0.000	0.000	0.000
160	A	182	ASP	-1	-0.885	-0.926	41.351	0.081	0.081	0.000	0.000	0.000	0.000
161	A	183	PRO	0	0.006	-0.007	42.961	0.004	0.004	0.000	0.000	0.000	0.000
162	A	184	ILE	0	-0.043	-0.015	40.039	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	185	THR	0	-0.045	-0.057	43.337	0.000	0.000	0.000	0.000	0.000	0.000
164	A	186	ILE	0	0.036	0.001	41.030	0.003	0.003	0.000	0.000	0.000	0.000
165	A	187	GLU	-1	-0.818	-0.898	44.068	0.063	0.063	0.000	0.000	0.000	0.000
166	A	188	ASP	-1	-0.818	-0.877	45.467	0.071	0.071	0.000	0.000	0.000	0.000
167	A	189	VAL	0	-0.008	-0.009	40.568	0.001	0.001	0.000	0.000	0.000	0.000
168	A	190	LEU	0	-0.047	-0.015	43.837	0.002	0.002	0.000	0.000	0.000	0.000
169	A	191	ASN	0	-0.058	-0.046	46.128	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	192	SER	0	-0.074	-0.023	44.528	0.001	0.001	0.000	0.000	0.000	0.000
171	A	193	ARG	1	0.962	0.978	45.595	-0.086	-0.086	0.000	0.000	0.000	0.000
172	A	194	PRO	0	0.051	0.025	45.630	0.004	0.004	0.000	0.000	0.000	0.000
173	A	195	ILE	0	-0.090	-0.047	41.213	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	196	VAL	0	-0.013	-0.021	41.167	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	197	TRP	0	0.024	0.042	41.798	0.005	0.005	0.000	0.000	0.000	0.000
176	A	198	PRO	0	0.011	0.000	39.545	0.001	0.001	0.000	0.000	0.000	0.000
177	A	199	PHE	0	-0.019	-0.023	35.339	0.000	0.000	0.000	0.000	0.000	0.000
178	A	200	ASN	0	0.025	-0.004	40.917	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	201	LEU	0	-0.029	-0.025	41.022	0.006	0.006	0.000	0.000	0.000	0.000
180	A	202	LEU	0	-0.012	0.001	40.225	0.005	0.005	0.000	0.000	0.000	0.000
181	A	203	ASP	-1	-0.778	-0.862	37.805	0.105	0.105	0.000	0.000	0.000	0.000
182	A	204	CYS	0	-0.061	-0.030	36.081	0.008	0.008	0.000	0.000	0.000	0.000
183	A	205	CYS	0	-0.040	0.011	32.797	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	206	LEU	0	-0.024	-0.003	34.964	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	207	VAL	0	0.024	0.009	35.635	0.007	0.007	0.000	0.000	0.000	0.000
186	A	208	THR	0	-0.059	-0.049	34.479	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	209	ASP	-1	-0.742	-0.806	36.150	0.131	0.131	0.000	0.000	0.000	0.000
188	A	210	ALA	0	0.017	-0.017	32.474	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	211	GLY	0	0.064	0.045	30.494	0.006	0.006	0.000	0.000	0.000	0.000
190	A	212	GLY	0	0.008	-0.010	27.637	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	213	ALA	0	-0.016	-0.009	24.520	0.015	0.015	0.000	0.000	0.000	0.000
192	A	214	CYS	0	-0.011	-0.003	19.833	0.009	0.009	0.000	0.000	0.000	0.000
193	A	215	VAL	0	0.032	0.021	20.772	0.004	0.004	0.000	0.000	0.000	0.000
194	A	216	VAL	0	-0.010	-0.003	14.217	0.009	0.009	0.000	0.000	0.000	0.000
195	A	217	THR	0	0.036	0.010	16.102	-0.022	-0.022	0.000	0.000	0.000	0.000
196	A	218	SER	0	-0.027	-0.043	12.619	0.078	0.078	0.000	0.000	0.000	0.000
197	A	219	ILE	0	-0.001	0.002	10.556	-0.040	-0.040	0.000	0.000	0.000	0.000
198	A	220	GLU	-1	-0.879	-0.921	12.126	0.064	0.064	0.000	0.000	0.000	0.000
199	A	221	ARG	1	0.971	0.973	15.820	-0.184	-0.184	0.000	0.000	0.000	0.000
200	A	222	ALA	0	-0.023	-0.011	16.249	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	223	ARG	1	0.863	0.921	13.494	-0.032	-0.032	0.000	0.000	0.000	0.000
202	A	224	ASP	-1	-0.938	-0.950	19.799	0.063	0.063	0.000	0.000	0.000	0.000
203	A	225	LEU	0	-0.066	-0.035	20.749	0.003	0.003	0.000	0.000	0.000	0.000
204	A	226	ARG	1	0.789	0.880	23.847	-0.134	-0.134	0.000	0.000	0.000	0.000
205	A	227	GLN	0	-0.062	-0.017	22.874	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	228	HIS	0	-0.024	-0.013	19.369	-0.018	-0.018	0.000	0.000	0.000	0.000
207	A	229	PRO	0	0.004	-0.003	16.784	0.024	0.024	0.000	0.000	0.000	0.000
208	A	230	VAL	0	0.016	0.019	16.252	-0.017	-0.017	0.000	0.000	0.000	0.000
209	A	231	ALA	0	0.016	0.011	10.961	0.053	0.053	0.000	0.000	0.000	0.000
210	A	232	ILE	0	-0.008	-0.015	9.577	0.010	0.010	0.000	0.000	0.000	0.000
211	A	233	LEU	0	0.007	0.016	8.339	0.280	0.280	0.000	0.000	0.000	0.000
212	A	234	GLY	0	0.039	0.023	7.543	0.503	0.503	0.000	0.000	0.000	0.000
213	A	235	VAL	0	-0.033	-0.032	8.283	-0.340	-0.340	0.000	0.000	0.000	0.000
214	A	236	GLY	0	0.025	0.012	9.285	0.282	0.282	0.000	0.000	0.000	0.000
215	A	237	GLU	-1	-0.904	-0.950	11.840	0.463	0.463	0.000	0.000	0.000	0.000
216	A	238	SER	0	-0.029	-0.016	14.677	-0.031	-0.031	0.000	0.000	0.000	0.000
217	A	239	HIS	0	-0.020	-0.010	17.416	-0.056	-0.056	0.000	0.000	0.000	0.000
218	A	240	ASP	-1	-0.828	-0.904	20.735	0.241	0.241	0.000	0.000	0.000	0.000
219	A	241	HIS	0	0.010	0.001	23.435	0.018	0.018	0.000	0.000	0.000	0.000
220	A	242	SER	0	-0.008	-0.007	25.327	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	243	ILE	0	-0.039	-0.010	27.737	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	244	ILE	0	0.010	0.003	27.843	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	245	SER	0	-0.008	-0.006	31.043	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	246	GLN	0	-0.026	-0.019	32.883	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	247	MET	0	0.029	0.019	31.974	0.009	0.009	0.000	0.000	0.000	0.000
226	A	248	PRO	0	0.009	0.012	27.717	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	249	SER	0	-0.015	-0.016	30.245	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	250	LEU	0	-0.028	-0.019	31.478	0.004	0.004	0.000	0.000	0.000	0.000
229	A	251	THR	0	-0.060	-0.058	25.573	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	252	SER	0	-0.034	-0.022	24.044	0.004	0.004	0.000	0.000	0.000	0.000
231	A	253	PHE	0	0.015	-0.018	22.641	0.016	0.016	0.000	0.000	0.000	0.000
232	A	254	ALA	0	0.006	0.011	20.073	0.020	0.020	0.000	0.000	0.000	0.000
233	A	255	ALA	0	0.044	0.011	18.779	0.050	0.050	0.000	0.000	0.000	0.000
234	A	256	ARG	1	0.833	0.922	18.553	-0.147	-0.147	0.000	0.000	0.000	0.000
235	A	257	ARG	1	0.814	0.892	16.061	-0.282	-0.282	0.000	0.000	0.000	0.000
236	A	258	SER	0	-0.020	-0.018	14.325	0.051	0.051	0.000	0.000	0.000	0.000
237	A	259	GLY	0	0.095	0.039	13.678	0.127	0.127	0.000	0.000	0.000	0.000
238	A	260	GLN	0	-0.045	-0.030	13.832	0.050	0.050	0.000	0.000	0.000	0.000
239	A	261	ALA	0	-0.055	-0.019	10.139	0.008	0.008	0.000	0.000	0.000	0.000
240	A	262	ALA	0	0.018	0.015	9.111	0.269	0.269	0.000	0.000	0.000	0.000
241	A	263	PHE	0	0.057	0.010	10.094	0.127	0.127	0.000	0.000	0.000	0.000
242	A	264	LYS	1	0.896	0.954	7.667	-0.060	-0.060	0.000	0.000	0.000	0.000
243	A	265	MET	0	-0.113	-0.032	4.495	-0.382	-0.155	0.000	-0.047	-0.181	0.000
244	A	266	ALA	0	0.026	0.014	6.193	0.238	0.238	0.000	0.000	0.000	0.000
245	A	267	GLY	0	-0.052	-0.011	8.919	-0.236	-0.236	0.000	0.000	0.000	0.000
246	A	268	VAL	0	-0.012	0.003	10.002	-0.120	-0.120	0.000	0.000	0.000	0.000
247	A	269	THR	0	-0.065	-0.072	13.604	0.036	0.036	0.000	0.000	0.000	0.000
248	A	270	HIS	1	0.774	0.855	16.903	-0.204	-0.204	0.000	0.000	0.000	0.000
249	A	271	ASP	-1	-0.839	-0.910	19.502	0.095	0.095	0.000	0.000	0.000	0.000
250	A	272	ASP	-1	-0.882	-0.892	16.977	0.099	0.099	0.000	0.000	0.000	0.000
251	A	273	ILE	0	-0.075	-0.059	16.217	0.058	0.058	0.000	0.000	0.000	0.000
252	A	274	ASP	-1	-0.767	-0.873	19.905	0.151	0.151	0.000	0.000	0.000	0.000
253	A	275	LEU	0	-0.032	-0.021	21.736	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	276	ALA	0	0.005	0.007	21.282	0.038	0.038	0.000	0.000	0.000	0.000
255	A	277	MET	0	-0.069	-0.005	21.784	-0.033	-0.033	0.000	0.000	0.000	0.000
256	A	278	ILE	0	0.002	-0.005	22.059	0.042	0.042	0.000	0.000	0.000	0.000
257	A	279	TYR	0	-0.047	-0.038	23.851	-0.025	-0.025	0.000	0.000	0.000	0.000
258	A	280	ASP	-1	-0.753	-0.880	25.791	0.196	0.196	0.000	0.000	0.000	0.000
259	A	281	SER	0	0.000	-0.001	29.378	-0.013	-0.013	0.000	0.000	0.000	0.000
260	A	282	PHE	0	0.031	-0.006	31.366	-0.014	-0.014	0.000	0.000	0.000	0.000
261	A	283	THR	0	0.003	-0.015	31.625	0.013	0.013	0.000	0.000	0.000	0.000
262	A	284	TYR	0	0.053	0.002	31.991	0.004	0.004	0.000	0.000	0.000	0.000
263	A	285	THR	0	-0.033	-0.018	27.053	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	286	VAL	0	0.006	0.026	27.349	0.017	0.017	0.000	0.000	0.000	0.000
265	A	287	LEU	0	0.001	0.009	27.434	0.007	0.007	0.000	0.000	0.000	0.000
266	A	288	LEU	0	-0.003	0.002	27.218	0.001	0.001	0.000	0.000	0.000	0.000
267	A	289	SER	0	-0.008	-0.027	23.399	0.014	0.014	0.000	0.000	0.000	0.000
268	A	290	LEU	0	0.016	0.017	23.247	0.021	0.021	0.000	0.000	0.000	0.000
269	A	291	GLU	-1	-0.739	-0.846	24.442	0.126	0.126	0.000	0.000	0.000	0.000
270	A	292	ASP	-1	-0.786	-0.853	22.461	0.192	0.192	0.000	0.000	0.000	0.000
271	A	293	LEU	0	-0.013	-0.006	18.045	0.023	0.023	0.000	0.000	0.000	0.000
272	A	294	GLY	0	-0.017	0.012	20.033	0.004	0.004	0.000	0.000	0.000	0.000
273	A	295	PHE	0	-0.029	-0.030	19.911	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	296	CYS	0	-0.041	0.009	24.186	-0.013	-0.013	0.000	0.000	0.000	0.000
275	A	297	ALA	0	0.019	0.019	26.384	0.010	0.010	0.000	0.000	0.000	0.000
276	A	298	LYS	1	0.863	0.923	28.239	-0.101	-0.101	0.000	0.000	0.000	0.000
277	A	299	GLY	0	-0.023	-0.025	29.430	-0.010	-0.010	0.000	0.000	0.000	0.000
278	A	300	GLU	-1	-0.902	-0.949	30.875	0.076	0.076	0.000	0.000	0.000	0.000
279	A	301	GLY	0	0.049	0.000	30.262	0.000	0.000	0.000	0.000	0.000	0.000
280	A	302	GLY	0	-0.009	-0.013	31.041	0.002	0.002	0.000	0.000	0.000	0.000
281	A	303	ALA	0	0.005	0.012	34.478	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	304	PHE	0	-0.020	-0.004	26.832	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	305	VAL	0	0.009	-0.003	30.799	0.000	0.000	0.000	0.000	0.000	0.000
284	A	306	SER	0	-0.051	-0.041	33.042	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	307	GLY	0	-0.026	-0.010	35.916	0.000	0.000	0.000	0.000	0.000	0.000
286	A	308	GLN	0	-0.051	-0.048	36.506	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	309	ARG	1	0.850	0.923	29.976	-0.097	-0.097	0.000	0.000	0.000	0.000
288	A	310	THR	0	0.039	0.016	29.746	0.000	0.000	0.000	0.000	0.000	0.000
289	A	311	ALA	0	-0.026	0.000	31.641	0.008	0.008	0.000	0.000	0.000	0.000
290	A	312	PRO	0	-0.001	-0.017	33.127	0.000	0.000	0.000	0.000	0.000	0.000
291	A	313	GLY	0	-0.039	-0.015	33.079	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	314	GLY	0	-0.040	-0.002	33.257	-0.007	-0.007	0.000	0.000	0.000	0.000
293	A	315	ASP	-1	-0.872	-0.939	30.453	0.101	0.101	0.000	0.000	0.000	0.000
294	A	316	PHE	0	0.021	0.010	23.111	0.007	0.007	0.000	0.000	0.000	0.000
295	A	317	PRO	0	0.022	0.017	26.809	0.006	0.006	0.000	0.000	0.000	0.000
296	A	318	MET	0	0.003	-0.002	26.136	0.022	0.022	0.000	0.000	0.000	0.000
297	A	319	ASN	0	-0.039	-0.039	26.571	0.003	0.003	0.000	0.000	0.000	0.000
298	A	320	THR	0	0.061	-0.008	27.458	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	321	ASN	0	-0.004	0.020	27.603	-0.016	-0.016	0.000	0.000	0.000	0.000
300	A	322	GLY	0	0.048	0.007	30.730	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	323	GLY	0	0.001	-0.002	29.320	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	324	GLY	0	0.024	-0.007	30.154	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	325	LEU	0	-0.009	-0.013	31.612	-0.011	-0.011	0.000	0.000	0.000	0.000
304	A	326	SER	0	-0.087	-0.045	34.027	-0.016	-0.016	0.000	0.000	0.000	0.000
305	A	327	TYR	0	-0.050	-0.028	29.231	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	328	THR	0	0.016	-0.001	31.103	-0.011	-0.011	0.000	0.000	0.000	0.000
307	A	329	HIS	0	0.037	0.021	29.999	0.025	0.025	0.000	0.000	0.000	0.000
308	A	330	PRO	0	-0.055	0.013	30.591	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	331	GLY	0	0.048	0.008	31.030	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	332	MET	0	-0.059	-0.016	26.951	0.007	0.007	0.000	0.000	0.000	0.000
311	A	333	TYR	0	-0.024	-0.049	24.911	0.026	0.026	0.000	0.000	0.000	0.000
312	A	334	GLY	0	0.021	0.008	21.876	-0.013	-0.013	0.000	0.000	0.000	0.000
313	A	335	MET	0	-0.016	0.012	20.128	0.008	0.008	0.000	0.000	0.000	0.000
314	A	336	PHE	0	-0.002	-0.010	23.160	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	337	ALA	0	-0.023	-0.002	22.608	-0.018	-0.018	0.000	0.000	0.000	0.000
316	A	338	ILE	0	0.018	-0.004	18.625	0.002	0.002	0.000	0.000	0.000	0.000
317	A	339	ILE	0	0.000	-0.001	21.109	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	340	GLU	-1	-0.726	-0.818	24.012	0.178	0.178	0.000	0.000	0.000	0.000
319	A	341	ALA	0	0.010	0.006	20.139	-0.013	-0.013	0.000	0.000	0.000	0.000
320	A	342	VAL	0	0.002	0.000	18.909	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	343	ARG	1	0.830	0.915	21.169	-0.213	-0.213	0.000	0.000	0.000	0.000
322	A	344	GLN	0	-0.010	-0.014	23.793	-0.025	-0.025	0.000	0.000	0.000	0.000
323	A	345	LEU	0	0.003	0.015	17.641	-0.014	-0.014	0.000	0.000	0.000	0.000
324	A	346	ARG	1	0.701	0.798	21.633	-0.223	-0.223	0.000	0.000	0.000	0.000
325	A	347	HIS	0	-0.096	-0.037	23.274	-0.034	-0.034	0.000	0.000	0.000	0.000
326	A	348	ASP	-1	-0.765	-0.862	26.320	0.162	0.162	0.000	0.000	0.000	0.000
327	A	349	TYR	0	-0.073	-0.077	28.081	-0.010	-0.010	0.000	0.000	0.000	0.000
328	A	350	ALA	0	0.036	0.027	30.609	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	351	ASP	-1	-0.928	-0.962	32.153	0.080	0.080	0.000	0.000	0.000	0.000
330	A	352	GLN	0	-0.078	-0.041	33.562	0.000	0.000	0.000	0.000	0.000	0.000
331	A	353	GLY	0	0.021	0.013	35.522	0.001	0.001	0.000	0.000	0.000	0.000
332	A	354	ILE	0	-0.011	-0.015	33.699	0.005	0.005	0.000	0.000	0.000	0.000
333	A	355	ARG	1	0.871	0.955	31.348	-0.134	-0.134	0.000	0.000	0.000	0.000
334	A	356	GLN	0	-0.042	-0.015	26.141	0.012	0.012	0.000	0.000	0.000	0.000
335	A	357	VAL	0	0.023	0.003	24.953	-0.010	-0.010	0.000	0.000	0.000	0.000
336	A	358	PRO	0	-0.026	-0.010	27.144	0.000	0.000	0.000	0.000	0.000	0.000
337	A	359	ASN	0	-0.019	-0.025	25.229	0.000	0.000	0.000	0.000	0.000	0.000
338	A	360	CYS	0	-0.037	0.011	22.501	0.012	0.012	0.000	0.000	0.000	0.000
339	A	361	GLU	-1	-0.847	-0.929	18.624	0.108	0.108	0.000	0.000	0.000	0.000
340	A	362	LEU	0	-0.026	-0.028	14.249	0.049	0.049	0.000	0.000	0.000	0.000
341	A	363	ALA	0	0.014	0.013	17.063	-0.030	-0.030	0.000	0.000	0.000	0.000
342	A	364	ILE	0	-0.034	-0.010	16.536	0.079	0.079	0.000	0.000	0.000	0.000
343	A	365	VAL	0	0.005	-0.002	17.169	-0.051	-0.051	0.000	0.000	0.000	0.000
344	A	366	HIS	0	0.018	0.017	17.499	0.113	0.113	0.000	0.000	0.000	0.000
345	A	367	GLY	0	0.024	0.004	19.803	-0.045	-0.045	0.000	0.000	0.000	0.000
346	A	368	THR	0	0.004	-0.001	21.197	0.041	0.041	0.000	0.000	0.000	0.000
347	A	369	GLY	0	0.045	0.010	23.890	-0.018	-0.018	0.000	0.000	0.000	0.000
348	A	370	GLY	0	0.007	0.020	25.942	0.000	0.000	0.000	0.000	0.000	0.000
349	A	371	VAL	0	-0.031	-0.017	27.781	-0.013	-0.013	0.000	0.000	0.000	0.000
350	A	372	LEU	0	0.038	0.020	27.033	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	373	SER	0	0.027	0.043	25.571	0.002	0.002	0.000	0.000	0.000	0.000
352	A	374	SER	0	-0.031	-0.023	21.861	0.011	0.011	0.000	0.000	0.000	0.000
353	A	375	ALA	0	0.013	0.017	19.773	-0.030	-0.030	0.000	0.000	0.000	0.000
354	A	376	GLY	0	-0.006	-0.002	16.560	0.045	0.045	0.000	0.000	0.000	0.000
355	A	377	THR	0	-0.012	-0.018	14.686	-0.078	-0.078	0.000	0.000	0.000	0.000
356	A	378	ALA	0	-0.038	-0.026	12.827	0.172	0.172	0.000	0.000	0.000	0.000
357	A	379	ILE	0	0.015	0.017	12.125	-0.120	-0.120	0.000	0.000	0.000	0.000
358	A	380	LEU	0	-0.023	-0.011	12.253	0.159	0.159	0.000	0.000	0.000	0.000
359	A	381	GLY	0	0.074	0.025	14.297	-0.053	-0.053	0.000	0.000	0.000	0.000
360	A	382	ARG	1	0.837	0.938	15.351	-0.110	-0.110	0.000	0.000	0.000	0.000
361	A	383	VAL	0	-0.049	-0.017	14.015	-0.032	-0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:THR)