FMO DATABASE

FMODB ID: 85MKY

Calculation Name: 5HEU-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HEU

Chain ID: B

ChEMBL ID:

UniProt ID: E0SJQ4

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	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	307
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3978678.90163
FMO2-HF: Nuclear repulsion	3856894.393428
FMO2-HF: Total energy	-121784.508203
FMO2-MP2: Total energy	-122145.74095

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(B:11:PRO)

Summations of interaction energy for fragment #1(B:11:PRO)

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.
-6.373	-2.213	3.825	-3.535	-4.45	-0.021

Interaction energy analysis for fragmet #1(B:11:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / 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	B	13	ASP	-1	-0.767	-0.858	3.869	-3.958	-2.347	-0.008	-0.575	-1.028	0.003
4	B	14	VAL	0	-0.042	-0.028	5.141	0.538	0.631	-0.001	-0.007	-0.085	0.000
5	B	15	SER	0	-0.059	-0.010	8.295	-0.037	-0.037	0.000	0.000	0.000	0.000
6	B	16	VAL	0	0.036	0.005	11.336	0.082	0.082	0.000	0.000	0.000	0.000
7	B	17	SER	0	-0.046	-0.021	14.349	-0.010	-0.010	0.000	0.000	0.000	0.000
8	B	18	ILE	0	0.017	0.003	17.642	0.022	0.022	0.000	0.000	0.000	0.000
9	B	19	PHE	0	-0.008	0.004	20.702	-0.004	-0.004	0.000	0.000	0.000	0.000
10	B	20	ILE	0	0.006	-0.001	23.506	0.007	0.007	0.000	0.000	0.000	0.000
11	B	21	ASN	0	-0.042	-0.034	26.742	-0.005	-0.005	0.000	0.000	0.000	0.000
12	B	22	LYS	1	0.961	0.984	30.229	0.042	0.042	0.000	0.000	0.000	0.000
13	B	23	ILE	0	0.009	0.012	27.801	0.000	0.000	0.000	0.000	0.000	0.000
14	B	24	TYR	0	0.008	-0.007	31.964	0.004	0.004	0.000	0.000	0.000	0.000
15	B	25	GLY	0	0.014	0.008	34.480	-0.001	-0.001	0.000	0.000	0.000	0.000
16	B	26	VAL	0	0.029	0.008	34.901	0.001	0.001	0.000	0.000	0.000	0.000
17	B	27	ASN	0	-0.059	-0.031	36.104	0.003	0.003	0.000	0.000	0.000	0.000
18	B	28	THR	0	0.003	-0.026	36.996	-0.002	-0.002	0.000	0.000	0.000	0.000
19	B	29	LEU	0	-0.048	-0.026	39.281	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	30	GLU	-1	-0.911	-0.946	35.049	-0.026	-0.026	0.000	0.000	0.000	0.000
21	B	31	GLN	0	-0.019	0.009	33.327	-0.003	-0.003	0.000	0.000	0.000	0.000
22	B	32	THR	0	0.015	0.014	31.732	-0.004	-0.004	0.000	0.000	0.000	0.000
23	B	33	TYR	0	0.004	-0.018	26.605	0.001	0.001	0.000	0.000	0.000	0.000
24	B	34	LYS	1	0.888	0.955	30.960	0.035	0.035	0.000	0.000	0.000	0.000
25	B	35	VAL	0	0.030	0.014	26.170	-0.003	-0.003	0.000	0.000	0.000	0.000
26	B	36	ASP	-1	-0.798	-0.872	28.737	-0.035	-0.035	0.000	0.000	0.000	0.000
27	B	37	GLY	0	0.041	0.013	26.195	-0.007	-0.007	0.000	0.000	0.000	0.000
28	B	38	TYR	0	-0.026	-0.016	24.158	0.016	0.016	0.000	0.000	0.000	0.000
29	B	39	ILE	0	0.018	0.028	17.094	-0.014	-0.014	0.000	0.000	0.000	0.000
30	B	40	VAL	0	-0.035	-0.025	17.908	0.026	0.026	0.000	0.000	0.000	0.000
31	B	41	ALA	0	0.053	0.028	13.501	-0.034	-0.034	0.000	0.000	0.000	0.000
32	B	42	GLN	0	-0.021	-0.014	13.241	0.102	0.102	0.000	0.000	0.000	0.000
33	B	43	TRP	0	0.039	0.025	9.005	-0.149	-0.149	0.000	0.000	0.000	0.000
34	B	44	THR	0	0.002	-0.016	9.559	0.034	0.034	0.000	0.000	0.000	0.000
35	B	45	GLY	0	0.031	0.027	9.398	0.151	0.151	0.000	0.000	0.000	0.000
36	B	46	LYS	1	0.957	0.963	11.497	-0.795	-0.795	0.000	0.000	0.000	0.000
37	B	47	PRO	0	0.013	0.008	13.807	-0.035	-0.035	0.000	0.000	0.000	0.000
38	B	48	ARG	1	0.835	0.914	15.477	-0.191	-0.191	0.000	0.000	0.000	0.000
39	B	49	LYS	1	0.848	0.908	19.968	-0.123	-0.123	0.000	0.000	0.000	0.000
40	B	50	THR	0	-0.022	-0.014	22.374	0.004	0.004	0.000	0.000	0.000	0.000
41	B	51	PRO	0	0.037	-0.003	25.001	-0.003	-0.003	0.000	0.000	0.000	0.000
42	B	52	GLY	0	0.010	0.013	28.553	-0.007	-0.007	0.000	0.000	0.000	0.000
43	B	53	ASP	-1	-0.841	-0.915	25.145	0.083	0.083	0.000	0.000	0.000	0.000
44	B	54	LYS	1	0.911	0.962	26.258	-0.041	-0.041	0.000	0.000	0.000	0.000
45	B	55	PRO	0	0.023	0.021	22.760	0.014	0.014	0.000	0.000	0.000	0.000
46	B	56	LEU	0	-0.001	0.014	23.580	-0.006	-0.006	0.000	0.000	0.000	0.000
47	B	57	ILE	0	0.020	0.012	23.391	0.003	0.003	0.000	0.000	0.000	0.000
48	B	58	VAL	0	-0.021	-0.007	23.039	0.006	0.006	0.000	0.000	0.000	0.000
49	B	59	GLU	-1	-0.880	-0.953	24.067	0.015	0.015	0.000	0.000	0.000	0.000
50	B	60	ASN	0	0.040	-0.010	26.321	0.006	0.006	0.000	0.000	0.000	0.000
51	B	61	THR	0	0.030	0.016	25.705	0.008	0.008	0.000	0.000	0.000	0.000
52	B	62	GLN	0	0.001	0.017	26.813	0.018	0.018	0.000	0.000	0.000	0.000
53	B	63	ILE	0	0.002	-0.002	20.609	0.014	0.014	0.000	0.000	0.000	0.000
54	B	64	GLU	-1	-0.830	-0.914	21.967	0.139	0.139	0.000	0.000	0.000	0.000
55	B	65	ARG	1	0.903	0.953	22.964	-0.090	-0.090	0.000	0.000	0.000	0.000
56	B	66	TRP	0	-0.004	-0.005	20.541	0.015	0.015	0.000	0.000	0.000	0.000
57	B	67	ILE	0	0.015	0.015	17.682	0.025	0.025	0.000	0.000	0.000	0.000
58	B	68	ASN	0	-0.066	-0.047	19.674	0.033	0.033	0.000	0.000	0.000	0.000
59	B	69	ASN	0	-0.075	-0.032	22.322	0.004	0.004	0.000	0.000	0.000	0.000
60	B	70	GLY	0	0.010	0.011	18.494	0.012	0.012	0.000	0.000	0.000	0.000
61	B	71	LEU	0	-0.105	-0.049	15.751	0.064	0.064	0.000	0.000	0.000	0.000
62	B	72	TRP	0	0.010	-0.005	7.249	0.035	0.035	0.000	0.000	0.000	0.000
63	B	73	VAL	0	0.008	-0.014	13.119	-0.031	-0.031	0.000	0.000	0.000	0.000
64	B	74	PRO	0	-0.040	0.004	9.796	0.014	0.014	0.000	0.000	0.000	0.000
65	B	75	ALA	0	0.037	0.017	11.941	-0.060	-0.060	0.000	0.000	0.000	0.000
66	B	76	LEU	0	-0.053	-0.023	10.706	-0.005	-0.005	0.000	0.000	0.000	0.000
67	B	77	GLU	-1	-0.896	-0.954	14.380	0.004	0.004	0.000	0.000	0.000	0.000
68	B	78	PHE	0	-0.010	-0.021	17.088	-0.028	-0.028	0.000	0.000	0.000	0.000
69	B	79	ILE	0	0.032	0.025	16.596	0.013	0.013	0.000	0.000	0.000	0.000
70	B	80	ASN	0	0.001	-0.006	20.109	0.003	0.003	0.000	0.000	0.000	0.000
71	B	81	VAL	0	-0.033	-0.017	23.164	0.003	0.003	0.000	0.000	0.000	0.000
72	B	82	VAL	0	-0.030	-0.015	25.004	0.003	0.003	0.000	0.000	0.000	0.000
73	B	83	GLY	0	0.017	0.009	27.253	0.004	0.004	0.000	0.000	0.000	0.000
74	B	84	SER	0	-0.014	-0.024	25.397	-0.005	-0.005	0.000	0.000	0.000	0.000
75	B	85	PRO	0	-0.017	0.009	23.560	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	86	ASP	-1	-0.859	-0.926	26.617	0.004	0.004	0.000	0.000	0.000	0.000
77	B	87	THR	0	-0.061	-0.042	23.748	-0.003	-0.003	0.000	0.000	0.000	0.000
78	B	88	GLY	0	0.055	0.047	26.932	0.007	0.007	0.000	0.000	0.000	0.000
79	B	89	ASN	0	-0.028	-0.019	27.456	0.009	0.009	0.000	0.000	0.000	0.000
80	B	90	LYS	1	0.940	0.965	22.942	-0.042	-0.042	0.000	0.000	0.000	0.000
81	B	91	ARG	1	0.899	0.957	22.917	0.028	0.028	0.000	0.000	0.000	0.000
82	B	92	LEU	0	0.018	0.016	17.437	-0.007	-0.007	0.000	0.000	0.000	0.000
83	B	93	MET	0	-0.038	-0.014	19.794	-0.007	-0.007	0.000	0.000	0.000	0.000
84	B	94	LEU	0	0.017	0.008	18.181	0.002	0.002	0.000	0.000	0.000	0.000
85	B	95	PHE	0	0.033	0.002	18.307	-0.009	-0.009	0.000	0.000	0.000	0.000
86	B	96	PRO	0	0.026	0.022	19.372	0.028	0.028	0.000	0.000	0.000	0.000
87	B	97	ASP	-1	-0.804	-0.904	17.171	0.056	0.056	0.000	0.000	0.000	0.000
88	B	98	GLY	0	0.064	0.040	14.812	0.021	0.021	0.000	0.000	0.000	0.000
89	B	99	ARG	1	0.796	0.899	13.845	0.079	0.079	0.000	0.000	0.000	0.000
90	B	100	VAL	0	-0.041	-0.004	13.871	0.035	0.035	0.000	0.000	0.000	0.000
91	B	101	ILE	0	0.014	0.002	14.803	-0.046	-0.046	0.000	0.000	0.000	0.000
92	B	102	TYR	0	0.040	0.024	16.367	0.032	0.032	0.000	0.000	0.000	0.000
93	B	103	ASN	0	0.011	-0.007	18.029	-0.040	-0.040	0.000	0.000	0.000	0.000
94	B	104	ALA	0	-0.012	-0.009	21.067	0.019	0.019	0.000	0.000	0.000	0.000
95	B	105	ARG	1	0.821	0.911	23.179	0.021	0.021	0.000	0.000	0.000	0.000
96	B	106	PHE	0	-0.039	-0.031	23.164	0.009	0.009	0.000	0.000	0.000	0.000
97	B	107	LEU	0	0.030	0.015	26.428	-0.006	-0.006	0.000	0.000	0.000	0.000
98	B	108	GLY	0	0.024	0.011	27.052	0.007	0.007	0.000	0.000	0.000	0.000
99	B	109	SER	0	-0.015	-0.005	28.105	-0.005	-0.005	0.000	0.000	0.000	0.000
100	B	110	PHE	0	-0.016	-0.011	22.843	0.002	0.002	0.000	0.000	0.000	0.000
101	B	111	SER	0	-0.001	-0.006	27.219	0.004	0.004	0.000	0.000	0.000	0.000
102	B	112	ASN	0	-0.004	-0.009	27.035	-0.012	-0.012	0.000	0.000	0.000	0.000
103	B	113	ASP	-1	-0.864	-0.912	28.880	-0.064	-0.064	0.000	0.000	0.000	0.000
104	B	114	MET	0	-0.065	-0.041	31.543	-0.004	-0.004	0.000	0.000	0.000	0.000
105	B	115	ASP	-1	-0.793	-0.846	34.420	-0.051	-0.051	0.000	0.000	0.000	0.000
106	B	116	PHE	0	0.044	0.009	36.649	0.000	0.000	0.000	0.000	0.000	0.000
107	B	117	ARG	1	0.857	0.889	39.585	0.055	0.055	0.000	0.000	0.000	0.000
108	B	118	LEU	0	-0.001	-0.009	40.501	0.002	0.002	0.000	0.000	0.000	0.000
109	B	119	PHE	0	0.015	0.005	42.652	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	120	PRO	0	-0.018	-0.006	43.497	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	121	PHE	0	-0.007	-0.014	43.897	0.000	0.000	0.000	0.000	0.000	0.000
112	B	122	ASP	-1	-0.791	-0.853	38.812	-0.057	-0.057	0.000	0.000	0.000	0.000
113	B	123	ARG	1	0.972	0.978	34.334	0.080	0.080	0.000	0.000	0.000	0.000
114	B	124	GLN	0	-0.028	-0.024	33.373	-0.004	-0.004	0.000	0.000	0.000	0.000
115	B	125	GLN	0	0.017	0.000	26.999	-0.009	-0.009	0.000	0.000	0.000	0.000
116	B	126	PHE	0	0.005	0.025	28.825	0.001	0.001	0.000	0.000	0.000	0.000
117	B	127	VAL	0	-0.006	-0.007	23.733	-0.009	-0.009	0.000	0.000	0.000	0.000
118	B	128	LEU	0	-0.023	0.007	21.406	0.013	0.013	0.000	0.000	0.000	0.000
119	B	129	GLU	-1	-0.829	-0.893	18.636	-0.173	-0.173	0.000	0.000	0.000	0.000
120	B	130	LEU	0	-0.063	-0.036	13.961	0.024	0.024	0.000	0.000	0.000	0.000
121	B	131	GLU	-1	-0.693	-0.801	12.508	-0.214	-0.214	0.000	0.000	0.000	0.000
122	B	132	PRO	0	-0.032	-0.024	8.392	0.062	0.062	0.000	0.000	0.000	0.000
123	B	133	PHE	0	-0.008	0.009	11.322	0.019	0.019	0.000	0.000	0.000	0.000
124	B	134	SER	0	-0.040	-0.025	11.808	0.017	0.017	0.000	0.000	0.000	0.000
125	B	135	TYR	0	-0.057	-0.027	6.685	0.135	0.135	0.000	0.000	0.000	0.000
126	B	136	ASN	0	0.074	0.047	6.699	-0.004	-0.004	0.000	0.000	0.000	0.000
127	B	137	ASN	0	0.008	0.012	3.200	-1.753	-1.115	0.045	-0.157	-0.527	0.000
128	B	138	GLN	0	-0.062	-0.056	2.398	0.134	1.104	3.575	-2.598	-1.947	-0.023
129	B	139	GLN	0	0.009	0.006	2.825	-0.780	0.078	0.215	-0.187	-0.885	-0.001
130	B	140	LEU	0	0.018	0.011	4.508	0.061	0.051	-0.001	-0.011	0.022	0.000
131	B	141	ARG	1	0.815	0.900	7.038	1.030	1.030	0.000	0.000	0.000	0.000
132	B	142	PHE	0	0.026	-0.001	8.257	0.070	0.070	0.000	0.000	0.000	0.000
133	B	143	SER	0	0.030	0.001	12.106	0.019	0.019	0.000	0.000	0.000	0.000
134	B	144	ASP	-1	-0.895	-0.929	15.025	-0.270	-0.270	0.000	0.000	0.000	0.000
135	B	145	ILE	0	-0.038	-0.023	18.419	0.018	0.018	0.000	0.000	0.000	0.000
136	B	146	GLN	0	-0.020	-0.006	21.066	0.014	0.014	0.000	0.000	0.000	0.000
137	B	147	VAL	0	0.005	0.006	24.669	0.010	0.010	0.000	0.000	0.000	0.000
138	B	148	TYR	0	-0.083	-0.064	25.034	-0.002	-0.002	0.000	0.000	0.000	0.000
139	B	149	THR	0	0.021	0.023	30.000	0.004	0.004	0.000	0.000	0.000	0.000
140	B	150	GLU	-1	-0.911	-0.946	32.736	-0.066	-0.066	0.000	0.000	0.000	0.000
141	B	151	ASN	0	-0.069	-0.058	33.748	-0.008	-0.008	0.000	0.000	0.000	0.000
142	B	152	ILE	0	-0.036	-0.028	36.314	0.001	0.001	0.000	0.000	0.000	0.000
143	B	153	ASP	-1	-0.928	-0.942	39.680	-0.048	-0.048	0.000	0.000	0.000	0.000
144	B	154	ASN	0	-0.008	-0.018	40.718	0.005	0.005	0.000	0.000	0.000	0.000
145	B	155	GLU	-1	-0.765	-0.847	38.373	-0.069	-0.069	0.000	0.000	0.000	0.000
146	B	156	GLU	-1	-0.895	-0.953	41.837	-0.045	-0.045	0.000	0.000	0.000	0.000
147	B	157	ILE	0	-0.042	-0.008	44.930	0.002	0.002	0.000	0.000	0.000	0.000
148	B	158	ASP	-1	-0.865	-0.912	40.248	-0.045	-0.045	0.000	0.000	0.000	0.000
149	B	159	GLU	-1	-0.830	-0.891	40.828	-0.044	-0.044	0.000	0.000	0.000	0.000
150	B	160	TRP	0	-0.095	-0.056	36.702	-0.003	-0.003	0.000	0.000	0.000	0.000
151	B	161	TRP	0	-0.032	-0.010	38.025	0.000	0.000	0.000	0.000	0.000	0.000
152	B	162	ILE	0	0.062	0.027	31.647	-0.003	-0.003	0.000	0.000	0.000	0.000
153	B	163	ARG	1	0.754	0.829	33.091	0.073	0.073	0.000	0.000	0.000	0.000
154	B	164	GLY	0	0.012	0.017	30.696	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	165	LYS	1	0.911	0.955	26.355	0.131	0.131	0.000	0.000	0.000	0.000
156	B	166	ALA	0	0.012	0.006	24.042	-0.002	-0.002	0.000	0.000	0.000	0.000
157	B	167	SER	0	0.003	0.017	23.308	-0.013	-0.013	0.000	0.000	0.000	0.000
158	B	168	THR	0	-0.008	-0.029	17.876	0.006	0.006	0.000	0.000	0.000	0.000
159	B	169	HIS	0	-0.011	0.001	16.240	-0.006	-0.006	0.000	0.000	0.000	0.000
160	B	170	ILE	0	-0.026	-0.011	10.349	0.022	0.022	0.000	0.000	0.000	0.000
161	B	171	SER	0	-0.062	-0.012	12.908	0.012	0.012	0.000	0.000	0.000	0.000
162	B	172	ASP	-1	-0.816	-0.908	8.832	-0.778	-0.778	0.000	0.000	0.000	0.000
163	B	173	ILE	0	-0.025	-0.011	11.615	0.040	0.040	0.000	0.000	0.000	0.000
164	B	174	ARG	1	0.809	0.892	13.284	0.251	0.251	0.000	0.000	0.000	0.000
165	B	175	TYR	0	-0.038	-0.052	14.571	0.019	0.019	0.000	0.000	0.000	0.000
166	B	176	ASP	-1	-0.891	-0.952	16.804	-0.101	-0.101	0.000	0.000	0.000	0.000
167	B	177	HIS	0	-0.048	-0.019	19.073	0.022	0.022	0.000	0.000	0.000	0.000
168	B	178	LEU	0	0.016	0.014	14.590	0.008	0.008	0.000	0.000	0.000	0.000
169	B	179	SER	0	-0.015	-0.008	17.727	-0.004	-0.004	0.000	0.000	0.000	0.000
170	B	180	SER	0	0.008	0.010	19.380	-0.020	-0.020	0.000	0.000	0.000	0.000
171	B	181	VAL	0	-0.024	-0.015	16.632	0.000	0.000	0.000	0.000	0.000	0.000
172	B	182	GLN	0	-0.007	-0.006	12.773	0.071	0.071	0.000	0.000	0.000	0.000
173	B	183	PRO	0	-0.038	-0.029	13.264	-0.037	-0.037	0.000	0.000	0.000	0.000
174	B	184	ASN	0	-0.016	-0.013	11.040	-0.084	-0.084	0.000	0.000	0.000	0.000
175	B	185	GLN	0	0.037	0.032	8.468	-0.116	-0.116	0.000	0.000	0.000	0.000
176	B	186	ASN	0	-0.054	-0.049	10.553	0.053	0.053	0.000	0.000	0.000	0.000
177	B	187	GLU	-1	-0.818	-0.875	9.673	-0.372	-0.372	0.000	0.000	0.000	0.000
178	B	188	PHE	0	0.000	-0.015	8.898	-0.024	-0.024	0.000	0.000	0.000	0.000
179	B	189	SER	0	0.003	0.003	7.310	-0.015	-0.015	0.000	0.000	0.000	0.000
180	B	190	ARG	1	0.786	0.849	9.435	0.242	0.242	0.000	0.000	0.000	0.000
181	B	191	ILE	0	-0.011	0.003	12.221	-0.031	-0.031	0.000	0.000	0.000	0.000
182	B	192	THR	0	-0.009	-0.012	14.538	0.051	0.051	0.000	0.000	0.000	0.000
183	B	193	VAL	0	-0.023	-0.010	18.243	-0.017	-0.017	0.000	0.000	0.000	0.000
184	B	194	ARG	1	0.906	0.929	21.031	0.171	0.171	0.000	0.000	0.000	0.000
185	B	195	ILE	0	-0.002	0.003	24.619	-0.005	-0.005	0.000	0.000	0.000	0.000
186	B	196	ASP	-1	-0.857	-0.913	27.930	-0.111	-0.111	0.000	0.000	0.000	0.000
187	B	197	ALA	0	-0.011	-0.003	30.747	0.001	0.001	0.000	0.000	0.000	0.000
188	B	198	VAL	0	-0.045	-0.036	34.227	0.000	0.000	0.000	0.000	0.000	0.000
189	B	199	ARG	1	0.819	0.900	37.950	0.048	0.048	0.000	0.000	0.000	0.000
190	B	200	ASN	0	0.028	0.028	40.691	0.001	0.001	0.000	0.000	0.000	0.000
191	B	201	PRO	0	0.015	-0.008	43.646	0.003	0.003	0.000	0.000	0.000	0.000
192	B	202	SER	0	-0.055	-0.037	46.614	0.003	0.003	0.000	0.000	0.000	0.000
193	B	203	TYR	0	0.042	0.020	48.157	0.002	0.002	0.000	0.000	0.000	0.000
194	B	204	TYR	0	0.014	-0.023	44.182	0.003	0.003	0.000	0.000	0.000	0.000
195	B	205	LEU	0	0.001	-0.006	50.035	0.002	0.002	0.000	0.000	0.000	0.000
196	B	206	TRP	0	-0.007	-0.007	52.356	0.002	0.002	0.000	0.000	0.000	0.000
197	B	207	SER	0	-0.022	-0.011	53.144	0.002	0.002	0.000	0.000	0.000	0.000
198	B	208	PHE	0	-0.011	-0.001	51.854	0.001	0.001	0.000	0.000	0.000	0.000
199	B	209	ILE	0	0.024	0.018	50.322	0.001	0.001	0.000	0.000	0.000	0.000
200	B	210	LEU	0	-0.004	0.009	54.845	0.001	0.001	0.000	0.000	0.000	0.000
201	B	211	PRO	0	0.014	0.003	57.315	0.001	0.001	0.000	0.000	0.000	0.000
202	B	212	LEU	0	0.009	0.021	57.080	0.001	0.001	0.000	0.000	0.000	0.000
203	B	213	GLY	0	0.028	0.008	58.840	0.001	0.001	0.000	0.000	0.000	0.000
204	B	214	LEU	0	-0.023	-0.019	60.306	0.001	0.001	0.000	0.000	0.000	0.000
205	B	215	ILE	0	-0.001	0.010	61.736	0.001	0.001	0.000	0.000	0.000	0.000
206	B	216	ILE	0	-0.001	0.006	59.817	0.001	0.001	0.000	0.000	0.000	0.000
207	B	217	ALA	0	0.005	0.018	63.929	0.001	0.001	0.000	0.000	0.000	0.000
208	B	218	ALA	0	-0.004	-0.004	65.998	0.001	0.001	0.000	0.000	0.000	0.000
209	B	219	SER	0	-0.063	-0.038	66.539	0.001	0.001	0.000	0.000	0.000	0.000
210	B	220	TRP	0	0.037	0.006	63.700	0.000	0.000	0.000	0.000	0.000	0.000
211	B	221	SER	0	-0.052	-0.041	70.273	0.001	0.001	0.000	0.000	0.000	0.000
212	B	222	VAL	0	0.026	0.016	72.304	0.001	0.001	0.000	0.000	0.000	0.000
213	B	223	PHE	0	-0.022	-0.018	70.829	0.001	0.001	0.000	0.000	0.000	0.000
214	B	224	TRP	0	-0.053	-0.034	74.445	0.000	0.000	0.000	0.000	0.000	0.000
215	B	225	LEU	0	-0.018	0.021	77.088	0.000	0.000	0.000	0.000	0.000	0.000
216	B	226	GLU	-1	-0.779	-0.870	80.024	-0.015	-0.015	0.000	0.000	0.000	0.000
217	B	227	SER	0	-0.003	0.006	83.342	0.000	0.000	0.000	0.000	0.000	0.000
218	B	228	PHE	0	-0.006	-0.017	79.581	0.000	0.000	0.000	0.000	0.000	0.000
219	B	229	SER	0	-0.009	-0.018	80.800	0.000	0.000	0.000	0.000	0.000	0.000
220	B	230	GLU	-1	-0.835	-0.921	80.456	-0.013	-0.013	0.000	0.000	0.000	0.000
221	B	231	ARG	1	0.875	0.936	77.627	0.014	0.014	0.000	0.000	0.000	0.000
222	B	232	LEU	0	0.013	0.015	75.595	0.000	0.000	0.000	0.000	0.000	0.000
223	B	233	GLN	0	0.020	0.007	75.710	0.000	0.000	0.000	0.000	0.000	0.000
224	B	234	THR	0	0.004	-0.011	73.930	0.000	0.000	0.000	0.000	0.000	0.000
225	B	235	SER	0	0.002	-0.008	71.972	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	236	PHE	0	-0.002	-0.004	70.769	0.000	0.000	0.000	0.000	0.000	0.000
227	B	237	THR	0	0.007	0.018	70.593	0.000	0.000	0.000	0.000	0.000	0.000
228	B	238	LEU	0	0.015	0.023	68.613	0.000	0.000	0.000	0.000	0.000	0.000
229	B	239	MET	0	-0.012	0.004	64.316	-0.001	-0.001	0.000	0.000	0.000	0.000
230	B	240	LEU	0	0.004	0.002	65.630	0.000	0.000	0.000	0.000	0.000	0.000
231	B	241	THR	0	-0.018	-0.019	65.230	0.000	0.000	0.000	0.000	0.000	0.000
232	B	242	VAL	0	0.012	0.003	61.030	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	243	VAL	0	-0.014	0.001	61.156	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	244	ALA	0	-0.020	-0.007	60.872	0.000	0.000	0.000	0.000	0.000	0.000
235	B	245	TYR	0	0.007	-0.019	57.014	0.000	0.000	0.000	0.000	0.000	0.000
236	B	246	ALA	0	0.005	0.011	57.040	-0.001	-0.001	0.000	0.000	0.000	0.000
237	B	247	PHE	0	-0.030	-0.008	56.024	-0.001	-0.001	0.000	0.000	0.000	0.000
238	B	248	TYR	0	-0.032	-0.027	56.115	0.000	0.000	0.000	0.000	0.000	0.000
239	B	249	THR	0	-0.005	-0.019	52.625	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	250	SER	0	0.006	-0.009	51.494	-0.001	-0.001	0.000	0.000	0.000	0.000
241	B	251	ASN	0	-0.033	0.002	51.209	0.000	0.000	0.000	0.000	0.000	0.000
242	B	252	ILE	0	-0.031	0.004	51.346	0.001	0.001	0.000	0.000	0.000	0.000
243	B	253	LEU	0	0.004	0.017	48.152	-0.001	-0.001	0.000	0.000	0.000	0.000
244	B	254	PRO	0	-0.029	-0.005	43.308	0.002	0.002	0.000	0.000	0.000	0.000
245	B	255	ARG	1	0.866	0.914	45.127	0.022	0.022	0.000	0.000	0.000	0.000
246	B	256	LEU	0	0.049	0.039	41.101	-0.002	-0.002	0.000	0.000	0.000	0.000
247	B	257	PRO	0	-0.027	0.000	41.313	0.002	0.002	0.000	0.000	0.000	0.000
248	B	258	ALA	0	-0.008	-0.017	42.831	0.000	0.000	0.000	0.000	0.000	0.000
249	B	259	THR	0	-0.037	-0.010	44.867	0.000	0.000	0.000	0.000	0.000	0.000
250	B	260	THR	0	0.004	-0.027	45.056	-0.002	-0.002	0.000	0.000	0.000	0.000
251	B	261	VAL	0	0.042	0.009	47.019	0.002	0.002	0.000	0.000	0.000	0.000
252	B	262	ILE	0	0.025	0.016	49.139	0.001	0.001	0.000	0.000	0.000	0.000
253	B	263	ASP	-1	-0.826	-0.881	49.210	-0.029	-0.029	0.000	0.000	0.000	0.000
254	B	264	GLN	0	0.004	-0.002	49.248	0.001	0.001	0.000	0.000	0.000	0.000
255	B	265	MET	0	-0.021	-0.005	52.927	0.001	0.001	0.000	0.000	0.000	0.000
256	B	266	ILE	0	0.024	0.014	54.959	0.001	0.001	0.000	0.000	0.000	0.000
257	B	267	ILE	0	-0.027	-0.016	53.397	0.001	0.001	0.000	0.000	0.000	0.000
258	B	268	ALA	0	0.007	0.007	57.035	0.001	0.001	0.000	0.000	0.000	0.000
259	B	269	GLY	0	0.024	0.006	58.929	0.001	0.001	0.000	0.000	0.000	0.000
260	B	270	TYR	0	0.006	-0.018	58.281	0.001	0.001	0.000	0.000	0.000	0.000
261	B	271	GLY	0	0.004	0.006	61.290	0.001	0.001	0.000	0.000	0.000	0.000
262	B	272	SER	0	-0.016	-0.006	62.844	0.001	0.001	0.000	0.000	0.000	0.000
263	B	273	ILE	0	0.033	0.010	64.947	0.001	0.001	0.000	0.000	0.000	0.000
264	B	274	PHE	0	-0.006	-0.002	65.589	0.001	0.001	0.000	0.000	0.000	0.000
265	B	275	ALA	0	0.031	0.004	66.632	0.001	0.001	0.000	0.000	0.000	0.000
266	B	276	ALA	0	0.008	0.008	68.366	0.000	0.000	0.000	0.000	0.000	0.000
267	B	277	ILE	0	0.008	0.001	69.940	0.001	0.001	0.000	0.000	0.000	0.000
268	B	278	LEU	0	-0.019	-0.004	68.899	0.001	0.001	0.000	0.000	0.000	0.000
269	B	279	LEU	0	-0.009	-0.012	71.090	0.000	0.000	0.000	0.000	0.000	0.000
270	B	280	ILE	0	-0.036	-0.007	74.178	0.000	0.000	0.000	0.000	0.000	0.000
271	B	281	ILE	0	-0.027	-0.019	75.172	0.001	0.001	0.000	0.000	0.000	0.000
272	B	282	PHE	0	-0.020	-0.010	76.003	0.000	0.000	0.000	0.000	0.000	0.000
273	B	283	ALA	0	0.016	-0.006	77.975	0.000	0.000	0.000	0.000	0.000	0.000
274	B	284	HIS	1	0.807	0.911	80.077	0.013	0.013	0.000	0.000	0.000	0.000
275	B	285	HIS	0	0.019	-0.007	81.459	0.000	0.000	0.000	0.000	0.000	0.000
276	B	286	ARG	1	0.791	0.908	79.243	0.016	0.016	0.000	0.000	0.000	0.000
277	B	287	GLN	0	-0.049	-0.030	82.292	0.000	0.000	0.000	0.000	0.000	0.000
278	B	288	ALA	0	0.020	0.003	85.877	0.000	0.000	0.000	0.000	0.000	0.000
279	B	289	ASN	0	-0.057	-0.049	89.319	0.000	0.000	0.000	0.000	0.000	0.000
280	B	290	GLY	0	0.020	0.028	87.936	0.000	0.000	0.000	0.000	0.000	0.000
281	B	291	VAL	0	-0.025	-0.005	87.035	0.000	0.000	0.000	0.000	0.000	0.000
282	B	292	GLU	-1	-0.740	-0.870	84.074	-0.013	-0.013	0.000	0.000	0.000	0.000
283	B	293	ASP	-1	-0.773	-0.859	81.019	-0.016	-0.016	0.000	0.000	0.000	0.000
284	B	294	ASP	-1	-0.857	-0.927	81.838	-0.014	-0.014	0.000	0.000	0.000	0.000
285	B	295	LEU	0	-0.033	-0.016	81.241	0.000	0.000	0.000	0.000	0.000	0.000
286	B	296	LEU	0	-0.025	-0.005	75.653	-0.001	-0.001	0.000	0.000	0.000	0.000
287	B	297	ILE	0	0.040	0.013	77.401	-0.001	-0.001	0.000	0.000	0.000	0.000
288	B	298	GLN	0	0.021	-0.009	77.611	-0.001	-0.001	0.000	0.000	0.000	0.000
289	B	299	ARG	1	0.914	0.977	75.022	0.018	0.018	0.000	0.000	0.000	0.000
290	B	300	CYS	0	-0.022	-0.013	73.008	-0.001	-0.001	0.000	0.000	0.000	0.000
291	B	301	ARG	1	0.778	0.871	72.771	0.015	0.015	0.000	0.000	0.000	0.000
292	B	302	LEU	0	-0.033	0.000	71.105	0.000	0.000	0.000	0.000	0.000	0.000
293	B	303	ALA	0	0.007	-0.021	70.512	-0.001	-0.001	0.000	0.000	0.000	0.000
294	B	304	PHE	0	-0.029	0.003	67.129	-0.001	-0.001	0.000	0.000	0.000	0.000
295	B	305	PRO	0	0.028	0.015	66.646	-0.001	-0.001	0.000	0.000	0.000	0.000
296	B	306	LEU	0	-0.011	0.010	65.246	-0.001	-0.001	0.000	0.000	0.000	0.000
297	B	307	GLY	0	0.030	0.008	64.603	-0.001	-0.001	0.000	0.000	0.000	0.000
298	B	308	PHE	0	0.002	0.003	59.484	-0.001	-0.001	0.000	0.000	0.000	0.000
299	B	309	LEU	0	0.021	0.006	60.729	-0.001	-0.001	0.000	0.000	0.000	0.000
300	B	310	ALA	0	-0.001	0.008	59.832	-0.001	-0.001	0.000	0.000	0.000	0.000
301	B	311	ILE	0	-0.006	-0.011	58.422	-0.001	-0.001	0.000	0.000	0.000	0.000
302	B	312	GLY	0	0.004	0.003	56.650	-0.001	-0.001	0.000	0.000	0.000	0.000
303	B	313	CYS	0	-0.053	-0.037	55.237	-0.002	-0.002	0.000	0.000	0.000	0.000
304	B	314	VAL	0	-0.022	-0.010	54.505	-0.002	-0.002	0.000	0.000	0.000	0.000
305	B	315	LEU	0	-0.034	-0.008	51.751	-0.001	-0.001	0.000	0.000	0.000	0.000
306	B	316	VAL	0	-0.031	-0.009	49.548	-0.001	-0.001	0.000	0.000	0.000	0.000
307	B	317	ILE	0	-0.082	-0.027	48.640	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:11:PRO)