FMO DATABASE

FMODB ID: 94Z32

Calculation Name: 3IEC-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IEC

Chain ID: D

ChEMBL ID:

UniProt ID: P55980

Base Structure: X-ray

Registration Date: 2023-09-19

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	OptH
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	315
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4939700.438565
FMO2-HF: Nuclear repulsion	4811883.216258
FMO2-HF: Total energy	-127817.222307
FMO2-MP2: Total energy	-128189.431406

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(D:49:HIS)

Summations of interaction energy for fragment #1(D:49:HIS)

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.
-35.077	-24.517	6.521	-7.792	-9.288	-0.016

Interaction energy analysis for fragmet #1(D:49:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.043 / q_NPA : -0.049

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	D	51	GLY	0	0.091	0.054	3.859	-0.098	2.407	-0.025	-1.345	-1.136	-0.003
4	D	52	ASN	0	0.007	0.002	3.198	-6.620	-5.769	0.017	-0.483	-0.384	-0.004
5	D	53	TYR	0	-0.028	-0.046	3.682	1.704	2.255	0.000	-0.155	-0.396	-0.001
6	D	54	ARG	1	0.943	0.978	2.290	-18.781	-14.990	4.965	-4.484	-4.273	-0.018
7	D	55	LEU	0	0.002	-0.006	2.808	-5.437	-3.167	0.407	-0.891	-1.785	0.011
8	D	56	LEU	0	-0.013	-0.011	4.827	0.173	0.357	-0.001	-0.015	-0.167	0.000
9	D	57	LYS	1	0.956	0.990	7.938	-1.015	-1.015	0.000	0.000	0.000	0.000
10	D	58	THR	0	-0.046	-0.040	11.023	0.008	0.008	0.000	0.000	0.000	0.000
11	D	59	ILE	0	-0.001	-0.002	12.523	0.000	0.000	0.000	0.000	0.000	0.000
12	D	60	GLY	0	0.025	0.033	15.100	-0.068	-0.068	0.000	0.000	0.000	0.000
13	D	61	LYS	1	0.935	0.943	15.714	-0.310	-0.310	0.000	0.000	0.000	0.000
14	D	62	GLY	0	0.074	0.050	18.223	-0.022	-0.022	0.000	0.000	0.000	0.000
15	D	63	ASN	0	0.019	0.008	21.458	-0.013	-0.013	0.000	0.000	0.000	0.000
16	D	64	PHE	0	0.009	0.002	21.435	-0.015	-0.015	0.000	0.000	0.000	0.000
17	D	65	ALA	0	0.001	0.025	17.638	-0.045	-0.045	0.000	0.000	0.000	0.000
18	D	66	LYS	1	0.933	0.968	11.895	0.012	0.012	0.000	0.000	0.000	0.000
19	D	67	VAL	0	0.047	0.023	13.104	-0.085	-0.085	0.000	0.000	0.000	0.000
20	D	68	LYS	1	0.907	0.942	7.538	-1.193	-1.193	0.000	0.000	0.000	0.000
21	D	69	LEU	0	0.027	0.043	10.438	-0.188	-0.188	0.000	0.000	0.000	0.000
22	D	70	ALA	0	-0.023	-0.011	6.159	0.701	0.701	0.000	0.000	0.000	0.000
23	D	71	ARG	1	0.980	1.000	6.596	-3.192	-3.192	0.000	0.000	0.000	0.000
24	D	72	HIS	0	0.078	0.070	6.580	-0.061	-0.061	0.000	0.000	0.000	0.000
25	D	73	ILE	0	-0.075	-0.045	2.169	0.329	0.737	1.158	-0.419	-1.147	-0.001
26	D	74	LEU	0	0.023	0.014	5.682	0.642	0.642	0.000	0.000	0.000	0.000
27	D	75	THR	0	0.000	-0.027	8.665	0.342	0.342	0.000	0.000	0.000	0.000
28	D	76	GLY	0	-0.036	-0.012	9.453	0.189	0.189	0.000	0.000	0.000	0.000
29	D	77	LYS	1	0.907	0.965	10.643	0.106	0.106	0.000	0.000	0.000	0.000
30	D	78	GLU	-1	-0.925	-0.968	11.231	0.777	0.777	0.000	0.000	0.000	0.000
31	D	79	VAL	0	-0.028	-0.010	9.794	-0.174	-0.174	0.000	0.000	0.000	0.000
32	D	80	ALA	0	-0.008	-0.009	11.402	0.280	0.280	0.000	0.000	0.000	0.000
33	D	81	VAL	0	0.005	-0.014	7.671	-0.212	-0.212	0.000	0.000	0.000	0.000
34	D	82	LYS	1	0.944	0.979	10.819	0.528	0.528	0.000	0.000	0.000	0.000
35	D	83	ILE	0	-0.027	-0.016	8.116	-0.193	-0.193	0.000	0.000	0.000	0.000
36	D	84	ILE	0	-0.003	-0.013	12.098	0.139	0.139	0.000	0.000	0.000	0.000
37	D	85	ASP	-1	-0.791	-0.854	14.991	-0.700	-0.700	0.000	0.000	0.000	0.000
38	D	86	LYS	1	0.961	0.970	15.917	0.993	0.993	0.000	0.000	0.000	0.000
39	D	87	THR	0	-0.066	-0.055	17.439	0.063	0.063	0.000	0.000	0.000	0.000
40	D	88	GLN	0	-0.069	-0.052	17.910	0.088	0.088	0.000	0.000	0.000	0.000
41	D	89	LEU	0	-0.042	0.005	20.649	0.044	0.044	0.000	0.000	0.000	0.000
42	D	90	ASN	0	0.083	0.040	23.372	-0.017	-0.017	0.000	0.000	0.000	0.000
43	D	91	SER	0	0.061	0.013	26.340	-0.021	-0.021	0.000	0.000	0.000	0.000
44	D	92	SER	0	-0.026	-0.010	28.195	-0.015	-0.015	0.000	0.000	0.000	0.000
45	D	93	SER	0	0.029	0.000	24.564	0.004	0.004	0.000	0.000	0.000	0.000
46	D	94	LEU	0	0.026	0.017	21.712	-0.018	-0.018	0.000	0.000	0.000	0.000
47	D	95	GLN	0	0.011	-0.001	24.735	-0.024	-0.024	0.000	0.000	0.000	0.000
48	D	96	LYS	1	0.913	0.952	26.616	0.220	0.220	0.000	0.000	0.000	0.000
49	D	97	LEU	0	0.058	0.049	19.005	0.000	0.000	0.000	0.000	0.000	0.000
50	D	98	PHE	0	0.011	-0.003	21.792	-0.016	-0.016	0.000	0.000	0.000	0.000
51	D	99	ARG	1	0.884	0.953	23.962	0.263	0.263	0.000	0.000	0.000	0.000
52	D	100	GLU	-1	-0.867	-0.940	21.803	-0.341	-0.341	0.000	0.000	0.000	0.000
53	D	101	VAL	0	0.017	0.002	19.321	-0.004	-0.004	0.000	0.000	0.000	0.000
54	D	102	ARG	1	0.785	0.879	21.932	0.339	0.339	0.000	0.000	0.000	0.000
55	D	103	ILE	0	0.023	0.005	25.018	0.012	0.012	0.000	0.000	0.000	0.000
56	D	104	MET	0	-0.035	-0.017	19.980	0.011	0.011	0.000	0.000	0.000	0.000
57	D	105	LYS	1	0.885	0.957	19.740	0.695	0.695	0.000	0.000	0.000	0.000
58	D	106	VAL	0	-0.015	0.005	23.180	0.008	0.008	0.000	0.000	0.000	0.000
59	D	107	LEU	0	-0.031	0.003	25.563	0.028	0.028	0.000	0.000	0.000	0.000
60	D	108	ASN	0	-0.048	-0.035	25.041	-0.018	-0.018	0.000	0.000	0.000	0.000
61	D	109	HIS	0	0.068	0.026	26.415	0.014	0.014	0.000	0.000	0.000	0.000
62	D	110	PRO	0	0.028	0.021	26.411	-0.008	-0.008	0.000	0.000	0.000	0.000
63	D	111	ASN	0	-0.045	-0.048	26.626	0.014	0.014	0.000	0.000	0.000	0.000
64	D	112	ILE	0	-0.044	-0.014	24.494	0.009	0.009	0.000	0.000	0.000	0.000
65	D	113	VAL	0	-0.021	0.006	19.318	-0.007	-0.007	0.000	0.000	0.000	0.000
66	D	114	LYS	1	0.956	0.989	19.305	0.377	0.377	0.000	0.000	0.000	0.000
67	D	115	LEU	0	-0.010	-0.007	16.445	-0.016	-0.016	0.000	0.000	0.000	0.000
68	D	116	PHE	0	0.004	-0.023	14.062	0.020	0.020	0.000	0.000	0.000	0.000
69	D	117	GLU	-1	-0.831	-0.908	10.314	-2.586	-2.586	0.000	0.000	0.000	0.000
70	D	118	VAL	0	-0.027	-0.008	13.999	0.079	0.079	0.000	0.000	0.000	0.000
71	D	119	ILE	0	-0.003	0.011	7.875	-0.155	-0.155	0.000	0.000	0.000	0.000
72	D	120	GLU	-1	-0.924	-0.971	12.282	-0.856	-0.856	0.000	0.000	0.000	0.000
73	D	121	THR	0	-0.010	0.000	10.347	-0.100	-0.100	0.000	0.000	0.000	0.000
74	D	122	GLU	-1	-0.925	-0.982	13.641	-0.841	-0.841	0.000	0.000	0.000	0.000
75	D	123	LYS	1	0.928	0.963	13.718	1.206	1.206	0.000	0.000	0.000	0.000
76	D	124	THR	0	-0.035	-0.013	10.637	0.184	0.184	0.000	0.000	0.000	0.000
77	D	125	LEU	0	0.009	0.030	13.450	-0.161	-0.161	0.000	0.000	0.000	0.000
78	D	126	TYR	0	0.001	-0.024	7.465	-0.061	-0.061	0.000	0.000	0.000	0.000
79	D	127	LEU	0	0.008	0.005	11.979	-0.065	-0.065	0.000	0.000	0.000	0.000
80	D	128	VAL	0	-0.008	0.011	9.792	0.179	0.179	0.000	0.000	0.000	0.000
81	D	129	MET	0	-0.023	-0.017	12.415	0.038	0.038	0.000	0.000	0.000	0.000
82	D	130	GLU	-1	-0.745	-0.850	14.409	-0.055	-0.055	0.000	0.000	0.000	0.000
83	D	131	TYR	0	-0.031	-0.024	14.742	0.050	0.050	0.000	0.000	0.000	0.000
84	D	132	ALA	0	0.035	0.023	16.759	0.000	0.000	0.000	0.000	0.000	0.000
85	D	133	SER	0	-0.036	-0.036	19.157	0.003	0.003	0.000	0.000	0.000	0.000
86	D	134	GLY	0	0.001	0.000	20.294	0.033	0.033	0.000	0.000	0.000	0.000
87	D	135	GLY	0	-0.010	0.009	22.388	0.001	0.001	0.000	0.000	0.000	0.000
88	D	136	GLU	-1	-0.897	-0.961	23.341	0.033	0.033	0.000	0.000	0.000	0.000
89	D	137	VAL	0	0.004	-0.013	25.917	0.012	0.012	0.000	0.000	0.000	0.000
90	D	138	PHE	0	-0.025	-0.009	28.775	0.002	0.002	0.000	0.000	0.000	0.000
91	D	139	ASP	-1	-0.853	-0.939	25.887	0.125	0.125	0.000	0.000	0.000	0.000
92	D	140	TYR	0	-0.056	-0.039	29.151	0.013	0.013	0.000	0.000	0.000	0.000
93	D	141	LEU	0	-0.024	-0.022	30.772	0.000	0.000	0.000	0.000	0.000	0.000
94	D	142	VAL	0	-0.027	0.002	31.868	0.000	0.000	0.000	0.000	0.000	0.000
95	D	143	ALA	0	-0.061	-0.023	31.227	0.002	0.002	0.000	0.000	0.000	0.000
96	D	144	HIS	0	-0.041	-0.023	31.701	0.009	0.009	0.000	0.000	0.000	0.000
97	D	145	GLY	0	-0.030	0.006	36.100	-0.006	-0.006	0.000	0.000	0.000	0.000
98	D	146	TRP	0	-0.050	-0.037	38.262	-0.007	-0.007	0.000	0.000	0.000	0.000
99	D	147	MET	0	0.011	0.028	33.521	0.003	0.003	0.000	0.000	0.000	0.000
100	D	148	LYS	1	0.970	0.982	39.022	-0.067	-0.067	0.000	0.000	0.000	0.000
101	D	149	GLU	-1	-0.712	-0.853	41.029	0.013	0.013	0.000	0.000	0.000	0.000
102	D	150	LYN	0	0.023	0.017	41.942	-0.005	-0.005	0.000	0.000	0.000	0.000
103	D	151	GLU	-1	-0.781	-0.873	34.998	0.069	0.069	0.000	0.000	0.000	0.000
104	D	152	ALA	0	-0.006	-0.015	37.166	-0.003	-0.003	0.000	0.000	0.000	0.000
105	D	153	ARG	1	0.860	0.924	38.050	-0.014	-0.014	0.000	0.000	0.000	0.000
106	D	154	ALA	0	0.000	0.012	36.088	-0.007	-0.007	0.000	0.000	0.000	0.000
107	D	155	LYS	1	0.924	0.953	31.586	-0.072	-0.072	0.000	0.000	0.000	0.000
108	D	156	PHE	0	0.005	-0.011	34.281	-0.012	-0.012	0.000	0.000	0.000	0.000
109	D	157	ARG	1	0.840	0.905	36.737	0.005	0.005	0.000	0.000	0.000	0.000
110	D	158	GLN	0	0.013	0.006	31.502	-0.008	-0.008	0.000	0.000	0.000	0.000
111	D	159	ILE	0	0.006	0.002	31.924	-0.014	-0.014	0.000	0.000	0.000	0.000
112	D	160	VAL	0	0.018	0.003	33.366	-0.015	-0.015	0.000	0.000	0.000	0.000
113	D	161	SER	0	0.009	0.011	34.297	-0.015	-0.015	0.000	0.000	0.000	0.000
114	D	162	ALA	0	0.030	0.022	30.170	-0.011	-0.011	0.000	0.000	0.000	0.000
115	D	163	VAL	0	0.014	-0.009	32.090	-0.016	-0.016	0.000	0.000	0.000	0.000
116	D	164	GLN	0	0.033	0.015	33.731	-0.012	-0.012	0.000	0.000	0.000	0.000
117	D	165	TYR	0	-0.037	-0.066	29.180	-0.009	-0.009	0.000	0.000	0.000	0.000
118	D	166	CYS	0	-0.025	-0.007	30.581	-0.016	-0.016	0.000	0.000	0.000	0.000
119	D	167	HIS	0	-0.049	-0.041	32.738	-0.004	-0.004	0.000	0.000	0.000	0.000
120	D	168	GLN	0	-0.114	-0.052	35.722	-0.009	-0.009	0.000	0.000	0.000	0.000
121	D	169	LYS	1	0.871	0.940	30.715	0.230	0.230	0.000	0.000	0.000	0.000
122	D	170	PHE	0	-0.078	-0.028	33.909	-0.011	-0.011	0.000	0.000	0.000	0.000
123	D	171	ILE	0	0.028	0.010	29.619	-0.012	-0.012	0.000	0.000	0.000	0.000
124	D	172	VAL	0	-0.045	0.003	33.202	0.015	0.015	0.000	0.000	0.000	0.000
125	D	173	HIS	0	0.017	0.003	27.188	-0.011	-0.011	0.000	0.000	0.000	0.000
126	D	174	ARG	1	0.833	0.867	30.698	0.156	0.156	0.000	0.000	0.000	0.000
127	D	175	ASP	-1	-0.818	-0.907	29.061	-0.093	-0.093	0.000	0.000	0.000	0.000
128	D	176	LEU	0	-0.015	0.015	30.179	0.009	0.009	0.000	0.000	0.000	0.000
129	D	177	LYS	1	0.898	0.944	28.155	0.067	0.067	0.000	0.000	0.000	0.000
130	D	178	ALA	0	0.026	0.013	30.290	-0.002	-0.002	0.000	0.000	0.000	0.000
131	D	179	GLU	-1	-0.860	-0.941	26.745	-0.004	-0.004	0.000	0.000	0.000	0.000
132	D	180	ASN	0	-0.098	-0.042	25.728	0.012	0.012	0.000	0.000	0.000	0.000
133	D	181	LEU	0	-0.048	-0.021	26.718	-0.020	-0.020	0.000	0.000	0.000	0.000
134	D	182	LEU	0	0.003	0.008	20.946	0.020	0.020	0.000	0.000	0.000	0.000
135	D	183	LEU	0	0.011	0.010	24.703	-0.018	-0.018	0.000	0.000	0.000	0.000
136	D	184	ASP	-1	-0.831	-0.924	22.734	0.085	0.085	0.000	0.000	0.000	0.000
137	D	185	ALA	0	-0.031	-0.021	22.135	0.010	0.010	0.000	0.000	0.000	0.000
138	D	186	ASP	-1	-0.926	-0.947	24.046	0.129	0.129	0.000	0.000	0.000	0.000
139	D	187	MET	0	-0.102	-0.048	26.605	-0.018	-0.018	0.000	0.000	0.000	0.000
140	D	188	ASN	0	0.004	0.019	27.428	-0.020	-0.020	0.000	0.000	0.000	0.000
141	D	189	ILE	0	-0.014	-0.013	26.977	0.004	0.004	0.000	0.000	0.000	0.000
142	D	190	LYS	1	0.799	0.901	22.891	0.042	0.042	0.000	0.000	0.000	0.000
143	D	191	ILE	0	-0.009	-0.014	25.189	0.010	0.010	0.000	0.000	0.000	0.000
144	D	192	ALA	0	0.018	0.005	22.065	-0.021	-0.021	0.000	0.000	0.000	0.000
145	D	193	ASP	-1	-0.912	-0.960	23.110	-0.209	-0.209	0.000	0.000	0.000	0.000
146	D	194	PHE	0	0.036	-0.002	23.677	0.012	0.012	0.000	0.000	0.000	0.000
147	D	195	GLY	0	0.056	0.043	25.059	-0.019	-0.019	0.000	0.000	0.000	0.000
148	D	196	PHE	0	-0.087	-0.050	25.635	-0.004	-0.004	0.000	0.000	0.000	0.000
149	D	197	SER	0	-0.003	0.017	28.170	0.010	0.010	0.000	0.000	0.000	0.000
150	D	198	ASN	0	-0.087	-0.062	29.943	-0.030	-0.030	0.000	0.000	0.000	0.000
151	D	199	GLU	-1	-0.749	-0.851	30.524	-0.279	-0.279	0.000	0.000	0.000	0.000
152	D	200	PHE	0	-0.044	-0.021	33.760	0.007	0.007	0.000	0.000	0.000	0.000
153	D	201	THR	0	0.023	0.009	37.498	-0.004	-0.004	0.000	0.000	0.000	0.000
154	D	202	PHE	0	0.068	0.014	40.566	0.002	0.002	0.000	0.000	0.000	0.000
155	D	203	GLY	0	0.010	0.029	43.542	0.006	0.006	0.000	0.000	0.000	0.000
156	D	204	ASN	0	-0.106	-0.057	41.951	0.007	0.007	0.000	0.000	0.000	0.000
157	D	205	LYS	1	0.893	0.950	42.115	0.098	0.098	0.000	0.000	0.000	0.000
158	D	206	LEU	0	-0.034	-0.019	37.089	-0.008	-0.008	0.000	0.000	0.000	0.000
159	D	207	ASP	-1	-0.925	-0.986	39.709	-0.126	-0.126	0.000	0.000	0.000	0.000
160	D	208	THR	0	-0.073	-0.015	34.360	-0.005	-0.005	0.000	0.000	0.000	0.000
161	D	209	PHE	0	0.024	0.028	37.829	0.002	0.002	0.000	0.000	0.000	0.000
162	D	210	CYS	0	-0.064	-0.008	32.813	0.001	0.001	0.000	0.000	0.000	0.000
163	D	211	GLY	0	0.072	0.031	33.725	0.001	0.001	0.000	0.000	0.000	0.000
164	D	212	SER	0	-0.001	-0.013	31.761	0.002	0.002	0.000	0.000	0.000	0.000
165	D	213	PRO	0	-0.029	-0.034	34.263	0.003	0.003	0.000	0.000	0.000	0.000
166	D	214	PRO	0	0.063	0.023	35.907	-0.002	-0.002	0.000	0.000	0.000	0.000
167	D	215	TYR	0	0.082	0.037	34.128	0.003	0.003	0.000	0.000	0.000	0.000
168	D	216	ALA	0	-0.027	0.021	37.641	-0.006	-0.006	0.000	0.000	0.000	0.000
169	D	217	ALA	0	0.079	0.028	38.951	0.006	0.006	0.000	0.000	0.000	0.000
170	D	218	PRO	0	0.018	0.018	41.981	-0.002	-0.002	0.000	0.000	0.000	0.000
171	D	219	GLU	-1	-0.782	-0.916	43.292	-0.078	-0.078	0.000	0.000	0.000	0.000
172	D	220	LEU	0	0.020	0.014	38.226	-0.004	-0.004	0.000	0.000	0.000	0.000
173	D	221	PHE	0	-0.013	0.005	40.686	-0.004	-0.004	0.000	0.000	0.000	0.000
174	D	222	GLN	0	-0.087	-0.045	43.400	0.001	0.001	0.000	0.000	0.000	0.000
175	D	223	GLY	0	0.034	0.031	43.662	0.000	0.000	0.000	0.000	0.000	0.000
176	D	224	LYS	1	0.900	0.960	44.698	0.068	0.068	0.000	0.000	0.000	0.000
177	D	225	LYS	1	0.989	0.987	44.055	0.107	0.107	0.000	0.000	0.000	0.000
178	D	226	TYR	0	-0.037	-0.033	37.755	0.004	0.004	0.000	0.000	0.000	0.000
179	D	227	ASP	-1	-0.886	-0.947	42.491	-0.112	-0.112	0.000	0.000	0.000	0.000
180	D	228	GLY	0	-0.045	-0.021	39.044	-0.010	-0.010	0.000	0.000	0.000	0.000
181	D	229	PRO	0	0.077	0.019	38.252	0.004	0.004	0.000	0.000	0.000	0.000
182	D	230	GLU	-1	-0.778	-0.899	39.310	-0.099	-0.099	0.000	0.000	0.000	0.000
183	D	231	VAL	0	-0.038	-0.028	38.204	0.009	0.009	0.000	0.000	0.000	0.000
184	D	232	ASP	-1	-0.701	-0.840	34.719	-0.120	-0.120	0.000	0.000	0.000	0.000
185	D	233	VAL	0	-0.046	-0.017	37.309	0.009	0.009	0.000	0.000	0.000	0.000
186	D	234	TRP	0	0.005	0.002	40.359	0.009	0.009	0.000	0.000	0.000	0.000
187	D	235	SER	0	-0.022	-0.029	35.989	0.004	0.004	0.000	0.000	0.000	0.000
188	D	236	LEU	0	0.023	0.014	35.136	0.008	0.008	0.000	0.000	0.000	0.000
189	D	237	GLY	0	0.036	0.012	38.185	0.008	0.008	0.000	0.000	0.000	0.000
190	D	238	VAL	0	-0.032	-0.016	38.413	0.007	0.007	0.000	0.000	0.000	0.000
191	D	239	ILE	0	0.000	0.005	33.562	0.008	0.008	0.000	0.000	0.000	0.000
192	D	240	LEU	0	-0.006	0.013	37.277	0.009	0.009	0.000	0.000	0.000	0.000
193	D	241	TYR	0	-0.040	-0.061	39.909	0.007	0.007	0.000	0.000	0.000	0.000
194	D	242	THR	0	-0.016	-0.011	36.294	0.006	0.006	0.000	0.000	0.000	0.000
195	D	243	LEU	0	-0.044	-0.002	34.456	0.008	0.008	0.000	0.000	0.000	0.000
196	D	244	VAL	0	0.001	-0.009	38.112	0.008	0.008	0.000	0.000	0.000	0.000
197	D	245	SER	0	-0.050	-0.032	41.663	0.005	0.005	0.000	0.000	0.000	0.000
198	D	246	GLY	0	0.020	0.016	38.426	0.004	0.004	0.000	0.000	0.000	0.000
199	D	247	SER	0	-0.102	-0.044	39.099	0.002	0.002	0.000	0.000	0.000	0.000
200	D	248	LEU	0	0.043	0.010	36.740	-0.005	-0.005	0.000	0.000	0.000	0.000
201	D	249	PRO	0	-0.038	0.005	40.739	0.001	0.001	0.000	0.000	0.000	0.000
202	D	250	PHE	0	-0.048	-0.044	42.614	-0.001	-0.001	0.000	0.000	0.000	0.000
203	D	251	ASP	-1	-0.792	-0.903	39.618	-0.011	-0.011	0.000	0.000	0.000	0.000
204	D	252	GLY	0	-0.040	-0.029	42.551	0.000	0.000	0.000	0.000	0.000	0.000
205	D	253	GLN	0	0.000	0.028	42.652	0.000	0.000	0.000	0.000	0.000	0.000
206	D	254	ASN	0	0.030	0.005	41.744	-0.006	-0.006	0.000	0.000	0.000	0.000
207	D	255	LEU	0	0.079	0.013	38.181	-0.001	-0.001	0.000	0.000	0.000	0.000
208	D	256	LYS	1	0.916	0.973	41.865	0.050	0.050	0.000	0.000	0.000	0.000
209	D	257	GLU	-1	-0.787	-0.879	45.684	-0.012	-0.012	0.000	0.000	0.000	0.000
210	D	258	LEU	0	0.003	0.011	39.641	0.000	0.000	0.000	0.000	0.000	0.000
211	D	259	ARG	1	0.863	0.917	44.226	0.059	0.059	0.000	0.000	0.000	0.000
212	D	260	GLU	-1	-0.948	-0.970	45.166	-0.029	-0.029	0.000	0.000	0.000	0.000
213	D	261	ARG	1	0.825	0.897	46.695	0.010	0.010	0.000	0.000	0.000	0.000
214	D	262	VAL	0	0.040	0.032	42.709	0.000	0.000	0.000	0.000	0.000	0.000
215	D	263	LEU	0	-0.068	-0.042	46.175	-0.002	-0.002	0.000	0.000	0.000	0.000
216	D	264	ARG	1	0.891	0.936	48.766	0.025	0.025	0.000	0.000	0.000	0.000
217	D	265	GLY	0	0.019	0.025	48.556	0.000	0.000	0.000	0.000	0.000	0.000
218	D	266	LYS	1	0.864	0.926	49.642	0.024	0.024	0.000	0.000	0.000	0.000
219	D	267	TYR	0	0.063	0.032	47.515	-0.001	-0.001	0.000	0.000	0.000	0.000
220	D	268	ARG	1	0.975	0.988	49.117	-0.009	-0.009	0.000	0.000	0.000	0.000
221	D	269	ILE	0	0.063	0.054	48.819	0.001	0.001	0.000	0.000	0.000	0.000
222	D	270	PRO	0	-0.023	-0.007	46.974	0.001	0.001	0.000	0.000	0.000	0.000
223	D	271	PHE	0	0.019	-0.005	50.284	-0.001	-0.001	0.000	0.000	0.000	0.000
224	D	272	TYR	0	0.028	0.016	45.737	-0.001	-0.001	0.000	0.000	0.000	0.000
225	D	273	MET	0	-0.049	-0.001	45.529	-0.001	-0.001	0.000	0.000	0.000	0.000
226	D	274	SER	0	-0.008	-0.012	48.288	-0.003	-0.003	0.000	0.000	0.000	0.000
227	D	275	THR	0	0.070	0.012	50.544	-0.002	-0.002	0.000	0.000	0.000	0.000
228	D	276	ASP	-1	-0.929	-0.958	49.735	-0.006	-0.006	0.000	0.000	0.000	0.000
229	D	277	CYS	0	0.000	0.009	45.621	-0.004	-0.004	0.000	0.000	0.000	0.000
230	D	278	GLU	-1	-0.930	-0.961	47.482	-0.010	-0.010	0.000	0.000	0.000	0.000
231	D	279	ASN	0	-0.058	-0.052	49.899	-0.005	-0.005	0.000	0.000	0.000	0.000
232	D	280	LEU	0	-0.019	-0.010	43.443	-0.005	-0.005	0.000	0.000	0.000	0.000
233	D	281	LEU	0	0.018	0.007	43.629	-0.005	-0.005	0.000	0.000	0.000	0.000
234	D	282	LYS	1	0.887	0.961	46.584	0.011	0.011	0.000	0.000	0.000	0.000
235	D	283	LYS	1	0.869	0.941	47.063	0.026	0.026	0.000	0.000	0.000	0.000
236	D	284	PHE	0	0.024	0.020	41.022	-0.005	-0.005	0.000	0.000	0.000	0.000
237	D	285	LEU	0	-0.023	-0.007	42.966	-0.005	-0.005	0.000	0.000	0.000	0.000
238	D	286	ILE	0	-0.030	0.006	46.367	0.003	0.003	0.000	0.000	0.000	0.000
239	D	287	LEU	0	-0.008	-0.002	47.764	-0.005	-0.005	0.000	0.000	0.000	0.000
240	D	288	ASN	0	-0.047	-0.025	48.641	-0.007	-0.007	0.000	0.000	0.000	0.000
241	D	289	PRO	0	0.082	0.028	45.592	0.002	0.002	0.000	0.000	0.000	0.000
242	D	290	SER	0	0.030	0.016	47.294	-0.002	-0.002	0.000	0.000	0.000	0.000
243	D	291	LYS	1	0.868	0.937	49.798	0.050	0.050	0.000	0.000	0.000	0.000
244	D	292	ARG	1	0.777	0.876	43.153	0.072	0.072	0.000	0.000	0.000	0.000
245	D	293	GLY	0	-0.001	0.013	47.244	-0.004	-0.004	0.000	0.000	0.000	0.000
246	D	294	THR	0	0.062	0.014	43.425	0.000	0.000	0.000	0.000	0.000	0.000
247	D	295	LEU	0	0.056	0.018	37.809	0.006	0.006	0.000	0.000	0.000	0.000
248	D	296	GLU	-1	-0.933	-0.966	41.812	-0.076	-0.076	0.000	0.000	0.000	0.000
249	D	297	GLN	0	-0.062	-0.035	43.451	0.001	0.001	0.000	0.000	0.000	0.000
250	D	298	ILE	0	-0.017	-0.009	42.698	0.005	0.005	0.000	0.000	0.000	0.000
251	D	299	MET	0	-0.030	0.001	38.391	0.004	0.004	0.000	0.000	0.000	0.000
252	D	300	LYS	1	1.011	1.017	43.587	0.056	0.056	0.000	0.000	0.000	0.000
253	D	301	ASP	-1	-0.906	-0.959	46.184	-0.018	-0.018	0.000	0.000	0.000	0.000
254	D	302	ARG	1	0.999	0.987	47.115	0.009	0.009	0.000	0.000	0.000	0.000
255	D	303	TRP	0	0.025	0.005	40.980	0.001	0.001	0.000	0.000	0.000	0.000
256	D	304	MET	0	-0.033	-0.004	39.786	0.005	0.005	0.000	0.000	0.000	0.000
257	D	305	ASN	0	0.023	0.020	43.153	0.001	0.001	0.000	0.000	0.000	0.000
258	D	306	VAL	0	-0.016	0.017	45.593	0.002	0.002	0.000	0.000	0.000	0.000
259	D	307	GLY	0	-0.036	-0.021	45.228	0.003	0.003	0.000	0.000	0.000	0.000
260	D	308	HIS	0	-0.107	-0.055	40.205	0.006	0.006	0.000	0.000	0.000	0.000
261	D	309	GLU	-1	-0.929	-0.971	45.398	-0.001	-0.001	0.000	0.000	0.000	0.000
262	D	310	ASP	-1	-0.923	-0.956	47.208	-0.007	-0.007	0.000	0.000	0.000	0.000
263	D	311	ASP	-1	-0.938	-0.960	41.745	-0.012	-0.012	0.000	0.000	0.000	0.000
264	D	312	GLU	-1	-0.878	-0.940	43.195	-0.035	-0.035	0.000	0.000	0.000	0.000
265	D	313	LEU	0	-0.076	-0.034	37.976	-0.004	-0.004	0.000	0.000	0.000	0.000
266	D	314	LYS	1	0.974	0.985	40.213	0.077	0.077	0.000	0.000	0.000	0.000
267	D	315	PRO	0	-0.023	-0.019	38.823	-0.002	-0.002	0.000	0.000	0.000	0.000
268	D	316	TYR	0	0.008	0.012	30.475	0.000	0.000	0.000	0.000	0.000	0.000
269	D	317	VAL	0	0.011	0.001	35.926	-0.005	-0.005	0.000	0.000	0.000	0.000
270	D	318	GLU	-1	-0.808	-0.848	30.692	-0.216	-0.216	0.000	0.000	0.000	0.000
271	D	319	PRO	0	-0.020	0.008	29.108	0.005	0.005	0.000	0.000	0.000	0.000
272	D	320	LEU	0	0.011	-0.007	30.802	-0.017	-0.017	0.000	0.000	0.000	0.000
273	D	321	PRO	0	-0.018	0.004	28.157	-0.004	-0.004	0.000	0.000	0.000	0.000
274	D	322	ASP	-1	-0.846	-0.939	27.191	-0.198	-0.198	0.000	0.000	0.000	0.000
275	D	323	TYR	0	-0.053	-0.041	24.819	-0.017	-0.017	0.000	0.000	0.000	0.000
276	D	324	LYS	1	0.933	0.970	24.951	0.207	0.207	0.000	0.000	0.000	0.000
277	D	325	ASP	-1	-0.721	-0.841	24.076	-0.158	-0.158	0.000	0.000	0.000	0.000
278	D	326	PRO	0	0.036	0.009	24.553	-0.023	-0.023	0.000	0.000	0.000	0.000
279	D	327	ARG	1	0.967	1.001	20.368	0.104	0.104	0.000	0.000	0.000	0.000
280	D	328	ARG	1	0.823	0.882	20.014	0.292	0.292	0.000	0.000	0.000	0.000
281	D	329	THR	0	-0.004	-0.016	19.654	-0.057	-0.057	0.000	0.000	0.000	0.000
282	D	330	GLU	-1	-0.943	-0.962	20.915	-0.184	-0.184	0.000	0.000	0.000	0.000
283	D	331	LEU	0	-0.038	-0.026	17.539	0.001	0.001	0.000	0.000	0.000	0.000
284	D	332	MET	0	-0.041	-0.007	15.247	0.003	0.003	0.000	0.000	0.000	0.000
285	D	333	VAL	0	0.038	0.019	16.655	-0.055	-0.055	0.000	0.000	0.000	0.000
286	D	334	SER	0	-0.064	-0.021	18.107	0.021	0.021	0.000	0.000	0.000	0.000
287	D	335	MET	0	-0.115	-0.054	12.839	-0.021	-0.021	0.000	0.000	0.000	0.000
288	D	336	GLY	0	0.001	0.014	13.708	-0.062	-0.062	0.000	0.000	0.000	0.000
289	D	337	TYR	0	-0.053	-0.011	11.521	-0.009	-0.009	0.000	0.000	0.000	0.000
290	D	338	THR	0	0.008	-0.001	17.059	0.104	0.104	0.000	0.000	0.000	0.000
291	D	339	ARG	1	0.995	0.970	20.767	0.206	0.206	0.000	0.000	0.000	0.000
292	D	340	GLU	-1	-0.893	-0.945	23.330	-0.349	-0.349	0.000	0.000	0.000	0.000
293	D	341	GLU	-1	-0.816	-0.909	17.300	-0.819	-0.819	0.000	0.000	0.000	0.000
294	D	342	ILE	0	0.015	0.006	18.797	-0.054	-0.054	0.000	0.000	0.000	0.000
295	D	343	GLN	0	-0.038	-0.021	20.830	-0.004	-0.004	0.000	0.000	0.000	0.000
296	D	344	ASP	-1	-0.828	-0.907	21.832	-0.617	-0.617	0.000	0.000	0.000	0.000
297	D	345	SER	0	-0.011	-0.006	18.726	-0.046	-0.046	0.000	0.000	0.000	0.000
298	D	346	LEU	0	-0.029	0.002	20.124	-0.013	-0.013	0.000	0.000	0.000	0.000
299	D	347	VAL	0	-0.016	-0.002	22.496	0.027	0.027	0.000	0.000	0.000	0.000
300	D	348	GLY	0	-0.017	0.001	24.317	0.024	0.024	0.000	0.000	0.000	0.000
301	D	349	GLN	0	-0.061	-0.046	22.300	-0.028	-0.028	0.000	0.000	0.000	0.000
302	D	350	ARG	1	0.859	0.909	19.029	0.642	0.642	0.000	0.000	0.000	0.000
303	D	351	TYR	0	-0.092	-0.056	16.805	-0.060	-0.060	0.000	0.000	0.000	0.000
304	D	352	ASN	0	0.068	0.028	14.366	-0.101	-0.101	0.000	0.000	0.000	0.000
305	D	353	GLU	-1	-0.795	-0.924	10.372	-1.834	-1.834	0.000	0.000	0.000	0.000
306	D	354	VAL	0	0.021	0.028	11.970	0.072	0.072	0.000	0.000	0.000	0.000
307	D	355	MET	0	-0.026	0.010	14.904	0.119	0.119	0.000	0.000	0.000	0.000
308	D	356	ALA	0	0.007	0.014	12.125	0.144	0.144	0.000	0.000	0.000	0.000
309	D	357	THR	0	-0.013	-0.015	11.834	0.091	0.091	0.000	0.000	0.000	0.000
310	D	358	TYR	0	0.047	0.004	13.688	0.170	0.170	0.000	0.000	0.000	0.000
311	D	359	LEU	0	-0.061	-0.031	16.931	0.125	0.125	0.000	0.000	0.000	0.000
312	D	360	LEU	0	0.002	0.012	11.797	0.122	0.122	0.000	0.000	0.000	0.000
313	D	361	LEU	0	-0.037	-0.027	15.029	0.136	0.136	0.000	0.000	0.000	0.000
314	D	362	GLY	0	-0.072	-0.020	17.148	0.072	0.072	0.000	0.000	0.000	0.000
315	D	363	TYR	0	-0.015	-0.009	18.197	0.024	0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:49:HIS)