FMO DATABASE

FMODB ID: 17KVZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3975657.549309
FMO2-HF: Nuclear repulsion	3853875.142741
FMO2-HF: Total energy	-121782.406569
FMO2-MP2: Total energy	-122143.765123

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.
-8.683	-3.31	4.202	-4.461	-5.112	-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 : -0.025 / q_NPA : -0.004

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	-0.839	-0.912	3.801	-4.075	-1.857	-0.019	-0.986	-1.212	0.007
4	B	14	VAL	0	-0.051	-0.049	5.822	0.426	0.426	0.000	0.000	0.000	0.000
5	B	15	SER	0	-0.058	-0.007	8.657	-0.042	-0.042	0.000	0.000	0.000	0.000
6	B	16	VAL	0	0.059	0.022	11.733	0.049	0.049	0.000	0.000	0.000	0.000
7	B	17	SER	0	-0.024	-0.018	14.382	0.002	0.002	0.000	0.000	0.000	0.000
8	B	18	ILE	0	0.010	0.013	17.989	0.013	0.013	0.000	0.000	0.000	0.000
9	B	19	PHE	0	-0.028	-0.008	20.693	-0.001	-0.001	0.000	0.000	0.000	0.000
10	B	20	ILE	0	0.029	0.013	24.072	0.003	0.003	0.000	0.000	0.000	0.000
11	B	21	ASN	0	-0.048	-0.021	26.758	0.000	0.000	0.000	0.000	0.000	0.000
12	B	22	LYS	1	0.974	0.980	30.231	0.032	0.032	0.000	0.000	0.000	0.000
13	B	23	ILE	0	0.010	0.017	28.303	-0.001	-0.001	0.000	0.000	0.000	0.000
14	B	24	TYR	0	0.003	-0.009	32.009	0.003	0.003	0.000	0.000	0.000	0.000
15	B	25	GLY	0	-0.025	-0.016	34.195	-0.001	-0.001	0.000	0.000	0.000	0.000
16	B	26	VAL	0	0.033	0.021	34.667	-0.001	-0.001	0.000	0.000	0.000	0.000
17	B	27	ASN	0	-0.003	0.003	35.655	0.003	0.003	0.000	0.000	0.000	0.000
18	B	28	THR	0	-0.004	-0.031	36.646	-0.002	-0.002	0.000	0.000	0.000	0.000
19	B	29	LEU	0	-0.047	-0.023	38.886	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	30	GLU	-1	-0.977	-0.989	35.225	-0.033	-0.033	0.000	0.000	0.000	0.000
21	B	31	GLN	0	0.000	0.023	33.342	-0.005	-0.005	0.000	0.000	0.000	0.000
22	B	32	THR	0	0.023	0.012	31.373	-0.003	-0.003	0.000	0.000	0.000	0.000
23	B	33	TYR	0	0.008	-0.033	26.178	0.003	0.003	0.000	0.000	0.000	0.000
24	B	34	LYS	1	0.940	0.983	30.188	0.030	0.030	0.000	0.000	0.000	0.000
25	B	35	VAL	0	0.017	0.004	25.771	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	36	ASP	-1	-0.818	-0.917	27.971	-0.031	-0.031	0.000	0.000	0.000	0.000
27	B	37	GLY	0	0.043	0.019	26.416	-0.003	-0.003	0.000	0.000	0.000	0.000
28	B	38	TYR	0	-0.026	-0.014	23.897	0.008	0.008	0.000	0.000	0.000	0.000
29	B	39	ILE	0	0.023	0.023	16.926	-0.009	-0.009	0.000	0.000	0.000	0.000
30	B	40	VAL	0	-0.043	-0.039	18.020	0.016	0.016	0.000	0.000	0.000	0.000
31	B	41	ALA	0	0.052	0.035	13.209	-0.025	-0.025	0.000	0.000	0.000	0.000
32	B	42	GLN	0	-0.025	-0.021	13.226	0.047	0.047	0.000	0.000	0.000	0.000
33	B	43	TRP	0	0.047	0.036	8.811	-0.098	-0.098	0.000	0.000	0.000	0.000
34	B	44	THR	0	-0.025	-0.021	9.502	-0.002	-0.002	0.000	0.000	0.000	0.000
35	B	45	GLY	0	0.006	0.009	9.383	0.161	0.161	0.000	0.000	0.000	0.000
36	B	46	LYS	1	0.948	0.959	11.479	-0.584	-0.584	0.000	0.000	0.000	0.000
37	B	47	PRO	0	0.007	0.005	13.767	-0.045	-0.045	0.000	0.000	0.000	0.000
38	B	48	ARG	1	0.933	0.970	15.267	-0.215	-0.215	0.000	0.000	0.000	0.000
39	B	49	LYS	1	0.962	0.996	20.056	-0.111	-0.111	0.000	0.000	0.000	0.000
40	B	50	THR	0	0.003	0.000	22.688	-0.001	-0.001	0.000	0.000	0.000	0.000
41	B	51	PRO	0	0.015	-0.007	25.193	-0.003	-0.003	0.000	0.000	0.000	0.000
42	B	52	GLY	0	-0.021	-0.005	28.841	-0.004	-0.004	0.000	0.000	0.000	0.000
43	B	53	ASP	-1	-0.894	-0.958	25.701	0.107	0.107	0.000	0.000	0.000	0.000
44	B	54	LYS	1	0.908	0.962	25.969	-0.049	-0.049	0.000	0.000	0.000	0.000
45	B	55	PRO	0	0.011	0.007	22.858	0.007	0.007	0.000	0.000	0.000	0.000
46	B	56	LEU	0	-0.005	0.004	23.359	-0.007	-0.007	0.000	0.000	0.000	0.000
47	B	57	ILE	0	0.020	0.010	23.334	0.001	0.001	0.000	0.000	0.000	0.000
48	B	58	VAL	0	-0.029	-0.005	22.923	0.001	0.001	0.000	0.000	0.000	0.000
49	B	59	GLU	-1	-0.897	-0.948	24.160	0.014	0.014	0.000	0.000	0.000	0.000
50	B	60	ASN	0	0.027	-0.008	26.000	0.000	0.000	0.000	0.000	0.000	0.000
51	B	61	THR	0	0.026	0.012	25.712	0.005	0.005	0.000	0.000	0.000	0.000
52	B	62	GLN	0	-0.012	-0.003	26.608	0.008	0.008	0.000	0.000	0.000	0.000
53	B	63	ILE	0	0.002	-0.013	20.595	0.009	0.009	0.000	0.000	0.000	0.000
54	B	64	GLU	-1	-0.872	-0.945	21.884	0.051	0.051	0.000	0.000	0.000	0.000
55	B	65	ARG	1	0.919	0.964	23.079	-0.054	-0.054	0.000	0.000	0.000	0.000
56	B	66	TRP	0	-0.014	-0.016	20.276	0.012	0.012	0.000	0.000	0.000	0.000
57	B	67	ILE	0	0.004	0.006	17.546	0.016	0.016	0.000	0.000	0.000	0.000
58	B	68	ASN	0	0.007	0.015	19.497	0.013	0.013	0.000	0.000	0.000	0.000
59	B	69	ASN	0	-0.079	-0.032	21.964	0.000	0.000	0.000	0.000	0.000	0.000
60	B	70	GLY	0	0.012	0.009	18.055	0.012	0.012	0.000	0.000	0.000	0.000
61	B	71	LEU	0	-0.112	-0.041	14.886	0.036	0.036	0.000	0.000	0.000	0.000
62	B	72	TRP	0	0.023	-0.001	7.114	0.027	0.027	0.000	0.000	0.000	0.000
63	B	73	VAL	0	-0.012	-0.021	12.672	0.005	0.005	0.000	0.000	0.000	0.000
64	B	74	PRO	0	-0.029	0.008	9.683	-0.007	-0.007	0.000	0.000	0.000	0.000
65	B	75	ALA	0	0.040	0.017	12.128	-0.012	-0.012	0.000	0.000	0.000	0.000
66	B	76	LEU	0	-0.051	-0.032	11.395	-0.020	-0.020	0.000	0.000	0.000	0.000
67	B	77	GLU	-1	-0.887	-0.950	14.801	-0.059	-0.059	0.000	0.000	0.000	0.000
68	B	78	PHE	0	-0.039	-0.031	17.242	-0.016	-0.016	0.000	0.000	0.000	0.000
69	B	79	ILE	0	0.047	0.025	17.027	0.010	0.010	0.000	0.000	0.000	0.000
70	B	80	ASN	0	0.006	0.002	20.091	0.004	0.004	0.000	0.000	0.000	0.000
71	B	81	VAL	0	-0.029	-0.015	23.149	0.006	0.006	0.000	0.000	0.000	0.000
72	B	82	VAL	0	-0.008	-0.005	24.953	0.001	0.001	0.000	0.000	0.000	0.000
73	B	83	GLY	0	-0.011	-0.005	27.712	0.004	0.004	0.000	0.000	0.000	0.000
74	B	84	SER	0	-0.023	-0.028	25.647	-0.004	-0.004	0.000	0.000	0.000	0.000
75	B	85	PRO	0	-0.019	0.002	23.832	0.002	0.002	0.000	0.000	0.000	0.000
76	B	86	ASP	-1	-0.909	-0.950	26.987	-0.014	-0.014	0.000	0.000	0.000	0.000
77	B	87	THR	0	-0.064	-0.047	23.767	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	88	GLY	0	0.037	0.030	26.851	0.004	0.004	0.000	0.000	0.000	0.000
79	B	89	ASN	0	-0.032	-0.025	27.818	0.006	0.006	0.000	0.000	0.000	0.000
80	B	90	LYS	1	1.011	1.007	22.627	-0.011	-0.011	0.000	0.000	0.000	0.000
81	B	91	ARG	1	0.953	0.973	22.636	0.006	0.006	0.000	0.000	0.000	0.000
82	B	92	LEU	0	0.014	0.001	17.271	-0.005	-0.005	0.000	0.000	0.000	0.000
83	B	93	MET	0	-0.055	-0.020	19.743	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	94	LEU	0	-0.004	0.000	17.983	0.010	0.010	0.000	0.000	0.000	0.000
85	B	95	PHE	0	0.031	-0.001	18.129	-0.013	-0.013	0.000	0.000	0.000	0.000
86	B	96	PRO	0	0.040	0.025	19.038	0.024	0.024	0.000	0.000	0.000	0.000
87	B	97	ASP	-1	-0.826	-0.923	17.309	0.158	0.158	0.000	0.000	0.000	0.000
88	B	98	GLY	0	0.039	0.017	14.839	0.040	0.040	0.000	0.000	0.000	0.000
89	B	99	ARG	1	0.799	0.922	14.107	-0.077	-0.077	0.000	0.000	0.000	0.000
90	B	100	VAL	0	-0.027	-0.009	13.804	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	101	ILE	0	0.009	0.008	14.728	-0.023	-0.023	0.000	0.000	0.000	0.000
92	B	102	TYR	0	0.027	0.011	16.413	0.018	0.018	0.000	0.000	0.000	0.000
93	B	103	ASN	0	0.001	-0.008	18.065	-0.024	-0.024	0.000	0.000	0.000	0.000
94	B	104	ALA	0	-0.005	0.003	21.183	0.011	0.011	0.000	0.000	0.000	0.000
95	B	105	ARG	1	0.851	0.933	23.250	0.019	0.019	0.000	0.000	0.000	0.000
96	B	106	PHE	0	-0.050	-0.021	23.263	0.004	0.004	0.000	0.000	0.000	0.000
97	B	107	LEU	0	0.028	0.021	26.426	-0.002	-0.002	0.000	0.000	0.000	0.000
98	B	108	GLY	0	0.010	0.007	26.870	0.003	0.003	0.000	0.000	0.000	0.000
99	B	109	SER	0	-0.011	-0.004	27.946	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	110	PHE	0	-0.010	-0.004	22.649	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	111	SER	0	0.007	0.000	26.730	0.004	0.004	0.000	0.000	0.000	0.000
102	B	112	ASN	0	-0.001	-0.023	26.706	-0.011	-0.011	0.000	0.000	0.000	0.000
103	B	113	ASP	-1	-0.867	-0.910	28.657	-0.062	-0.062	0.000	0.000	0.000	0.000
104	B	114	MET	0	-0.095	-0.048	31.183	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	115	ASP	-1	-0.813	-0.879	34.067	-0.042	-0.042	0.000	0.000	0.000	0.000
106	B	116	PHE	0	0.010	0.000	36.508	0.000	0.000	0.000	0.000	0.000	0.000
107	B	117	ARG	1	0.862	0.910	39.286	0.045	0.045	0.000	0.000	0.000	0.000
108	B	118	LEU	0	0.018	-0.008	40.237	0.002	0.002	0.000	0.000	0.000	0.000
109	B	119	PHE	0	0.017	0.013	42.843	0.000	0.000	0.000	0.000	0.000	0.000
110	B	120	PRO	0	-0.018	-0.010	43.185	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	121	PHE	0	0.005	-0.016	43.831	0.000	0.000	0.000	0.000	0.000	0.000
112	B	122	ASP	-1	-0.778	-0.850	39.364	-0.043	-0.043	0.000	0.000	0.000	0.000
113	B	123	ARG	1	0.933	0.957	36.002	0.054	0.054	0.000	0.000	0.000	0.000
114	B	124	GLN	0	-0.030	-0.021	33.221	-0.004	-0.004	0.000	0.000	0.000	0.000
115	B	125	GLN	0	0.032	0.016	27.028	-0.005	-0.005	0.000	0.000	0.000	0.000
116	B	126	PHE	0	-0.019	-0.002	28.406	0.000	0.000	0.000	0.000	0.000	0.000
117	B	127	VAL	0	0.023	0.007	22.779	-0.005	-0.005	0.000	0.000	0.000	0.000
118	B	128	LEU	0	-0.034	0.018	20.886	0.008	0.008	0.000	0.000	0.000	0.000
119	B	129	GLU	-1	-0.841	-0.920	18.508	-0.141	-0.141	0.000	0.000	0.000	0.000
120	B	130	LEU	0	-0.045	-0.027	14.362	0.013	0.013	0.000	0.000	0.000	0.000
121	B	131	GLU	-1	-0.682	-0.780	12.729	-0.218	-0.218	0.000	0.000	0.000	0.000
122	B	132	PRO	0	-0.057	-0.021	8.948	0.040	0.040	0.000	0.000	0.000	0.000
123	B	133	PHE	0	0.014	0.027	11.964	0.003	0.003	0.000	0.000	0.000	0.000
124	B	134	SER	0	-0.013	-0.011	12.071	0.013	0.013	0.000	0.000	0.000	0.000
125	B	135	TYR	0	-0.070	-0.039	6.644	0.034	0.034	0.000	0.000	0.000	0.000
126	B	136	ASN	0	0.081	0.050	7.207	-0.065	-0.065	0.000	0.000	0.000	0.000
127	B	137	ASN	0	-0.025	-0.005	3.480	-0.647	-0.151	0.015	-0.161	-0.349	0.000
128	B	138	GLN	0	-0.068	-0.063	2.249	-2.953	-1.321	4.039	-3.007	-2.664	-0.027
129	B	139	GLN	0	0.044	0.037	2.801	-0.217	0.819	0.168	-0.298	-0.906	-0.001
130	B	140	LEU	0	-0.003	0.002	4.469	0.053	0.044	-0.001	-0.009	0.019	0.000
131	B	141	ARG	1	0.895	0.960	7.421	0.333	0.333	0.000	0.000	0.000	0.000
132	B	142	PHE	0	0.009	-0.021	8.492	0.041	0.041	0.000	0.000	0.000	0.000
133	B	143	SER	0	-0.017	-0.002	12.261	0.023	0.023	0.000	0.000	0.000	0.000
134	B	144	ASP	-1	-0.871	-0.926	15.049	-0.157	-0.157	0.000	0.000	0.000	0.000
135	B	145	ILE	0	-0.014	-0.016	18.538	0.008	0.008	0.000	0.000	0.000	0.000
136	B	146	GLN	0	-0.025	-0.021	21.353	0.005	0.005	0.000	0.000	0.000	0.000
137	B	147	VAL	0	0.002	0.008	24.735	0.005	0.005	0.000	0.000	0.000	0.000
138	B	148	TYR	0	-0.070	-0.049	27.266	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	149	THR	0	0.003	0.003	30.029	0.003	0.003	0.000	0.000	0.000	0.000
140	B	150	GLU	-1	-0.944	-0.954	32.780	-0.041	-0.041	0.000	0.000	0.000	0.000
141	B	151	ASN	0	-0.030	-0.023	33.409	-0.005	-0.005	0.000	0.000	0.000	0.000
142	B	152	ILE	0	-0.044	-0.030	36.340	0.001	0.001	0.000	0.000	0.000	0.000
143	B	153	ASP	-1	-0.974	-0.986	39.826	-0.026	-0.026	0.000	0.000	0.000	0.000
144	B	154	ASN	0	0.019	0.007	40.689	0.002	0.002	0.000	0.000	0.000	0.000
145	B	155	GLU	-1	-0.836	-0.912	38.329	-0.043	-0.043	0.000	0.000	0.000	0.000
146	B	156	GLU	-1	-0.957	-0.963	41.749	-0.028	-0.028	0.000	0.000	0.000	0.000
147	B	157	ILE	0	-0.057	-0.030	44.995	0.001	0.001	0.000	0.000	0.000	0.000
148	B	158	ASP	-1	-0.876	-0.921	40.085	-0.031	-0.031	0.000	0.000	0.000	0.000
149	B	159	GLU	-1	-0.993	-1.000	40.488	-0.033	-0.033	0.000	0.000	0.000	0.000
150	B	160	TRP	0	-0.064	-0.047	36.606	-0.002	-0.002	0.000	0.000	0.000	0.000
151	B	161	TRP	0	-0.032	-0.041	37.889	0.000	0.000	0.000	0.000	0.000	0.000
152	B	162	ILE	0	0.051	0.018	31.413	-0.003	-0.003	0.000	0.000	0.000	0.000
153	B	163	ARG	1	0.927	0.969	33.047	0.048	0.048	0.000	0.000	0.000	0.000
154	B	164	GLY	0	0.024	0.005	30.693	0.002	0.002	0.000	0.000	0.000	0.000
155	B	165	LYS	1	0.942	0.968	26.761	0.070	0.070	0.000	0.000	0.000	0.000
156	B	166	ALA	0	0.007	0.007	24.116	-0.002	-0.002	0.000	0.000	0.000	0.000
157	B	167	SER	0	-0.035	0.001	23.083	-0.007	-0.007	0.000	0.000	0.000	0.000
158	B	168	THR	0	0.005	-0.018	17.665	0.002	0.002	0.000	0.000	0.000	0.000
159	B	169	HIS	0	0.014	0.004	16.433	-0.003	-0.003	0.000	0.000	0.000	0.000
160	B	170	ILE	0	-0.024	-0.010	10.091	0.018	0.018	0.000	0.000	0.000	0.000
161	B	171	SER	0	-0.059	-0.018	12.817	0.009	0.009	0.000	0.000	0.000	0.000
162	B	172	ASP	-1	-0.863	-0.940	9.183	-0.561	-0.561	0.000	0.000	0.000	0.000
163	B	173	ILE	0	-0.043	-0.016	12.087	0.039	0.039	0.000	0.000	0.000	0.000
164	B	174	ARG	1	0.956	0.972	13.225	0.189	0.189	0.000	0.000	0.000	0.000
165	B	175	TYR	0	-0.082	-0.089	14.032	0.026	0.026	0.000	0.000	0.000	0.000
166	B	176	ASP	-1	-0.915	-0.968	16.324	-0.124	-0.124	0.000	0.000	0.000	0.000
167	B	177	HIS	0	-0.042	-0.028	18.981	0.007	0.007	0.000	0.000	0.000	0.000
168	B	178	LEU	0	0.027	0.021	14.411	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	179	SER	0	-0.033	-0.012	17.870	0.007	0.007	0.000	0.000	0.000	0.000
170	B	180	SER	0	0.022	0.021	19.488	-0.007	-0.007	0.000	0.000	0.000	0.000
171	B	181	VAL	0	-0.046	-0.025	16.796	0.003	0.003	0.000	0.000	0.000	0.000
172	B	182	GLN	0	0.039	0.015	13.080	0.024	0.024	0.000	0.000	0.000	0.000
173	B	183	PRO	0	-0.050	-0.033	13.280	-0.010	-0.010	0.000	0.000	0.000	0.000
174	B	184	ASN	0	-0.022	-0.027	11.423	-0.039	-0.039	0.000	0.000	0.000	0.000
175	B	185	GLN	0	0.010	0.019	8.532	-0.008	-0.008	0.000	0.000	0.000	0.000
176	B	186	ASN	0	-0.013	-0.007	10.233	0.052	0.052	0.000	0.000	0.000	0.000
177	B	187	GLU	-1	-0.940	-0.966	9.496	-0.336	-0.336	0.000	0.000	0.000	0.000
178	B	188	PHE	0	-0.004	-0.003	8.544	-0.041	-0.041	0.000	0.000	0.000	0.000
179	B	189	SER	0	0.046	0.030	7.305	-0.008	-0.008	0.000	0.000	0.000	0.000
180	B	190	ARG	1	0.878	0.920	9.429	0.203	0.203	0.000	0.000	0.000	0.000
181	B	191	ILE	0	-0.052	-0.024	12.104	-0.012	-0.012	0.000	0.000	0.000	0.000
182	B	192	THR	0	0.013	0.013	14.564	0.029	0.029	0.000	0.000	0.000	0.000
183	B	193	VAL	0	-0.059	-0.028	18.213	-0.005	-0.005	0.000	0.000	0.000	0.000
184	B	194	ARG	1	0.928	0.966	20.909	0.128	0.128	0.000	0.000	0.000	0.000
185	B	195	ILE	0	0.030	0.009	24.345	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	196	ASP	-1	-0.897	-0.939	27.668	-0.077	-0.077	0.000	0.000	0.000	0.000
187	B	197	ALA	0	0.002	-0.005	30.760	0.002	0.002	0.000	0.000	0.000	0.000
188	B	198	VAL	0	-0.052	-0.047	34.141	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	199	ARG	1	0.876	0.956	37.772	0.038	0.038	0.000	0.000	0.000	0.000
190	B	200	ASN	0	0.046	0.029	40.403	0.001	0.001	0.000	0.000	0.000	0.000
191	B	201	PRO	0	-0.019	-0.026	43.372	0.001	0.001	0.000	0.000	0.000	0.000
192	B	202	SER	0	-0.007	0.005	46.334	0.002	0.002	0.000	0.000	0.000	0.000
193	B	203	TYR	0	0.051	0.018	48.190	0.001	0.001	0.000	0.000	0.000	0.000
194	B	204	TYR	0	0.045	0.007	44.688	0.001	0.001	0.000	0.000	0.000	0.000
195	B	205	LEU	0	0.010	0.005	49.870	0.001	0.001	0.000	0.000	0.000	0.000
196	B	206	TRP	0	-0.003	0.004	52.092	0.001	0.001	0.000	0.000	0.000	0.000
197	B	207	SER	0	0.015	0.001	53.557	0.001	0.001	0.000	0.000	0.000	0.000
198	B	208	PHE	0	-0.014	-0.009	51.817	0.000	0.000	0.000	0.000	0.000	0.000
199	B	209	ILE	0	0.021	0.007	50.295	0.001	0.001	0.000	0.000	0.000	0.000
200	B	210	LEU	0	-0.028	0.000	54.702	0.001	0.001	0.000	0.000	0.000	0.000
201	B	211	PRO	0	-0.004	-0.003	57.228	0.001	0.001	0.000	0.000	0.000	0.000
202	B	212	LEU	0	0.017	0.022	56.429	0.001	0.001	0.000	0.000	0.000	0.000
203	B	213	GLY	0	0.039	0.020	58.841	0.000	0.000	0.000	0.000	0.000	0.000
204	B	214	LEU	0	-0.016	-0.011	60.289	0.001	0.001	0.000	0.000	0.000	0.000
205	B	215	ILE	0	-0.005	0.008	61.522	0.001	0.001	0.000	0.000	0.000	0.000
206	B	216	ILE	0	0.004	0.011	59.355	0.001	0.001	0.000	0.000	0.000	0.000
207	B	217	ALA	0	0.006	0.014	63.555	0.000	0.000	0.000	0.000	0.000	0.000
208	B	218	ALA	0	-0.003	-0.004	65.662	0.000	0.000	0.000	0.000	0.000	0.000
209	B	219	SER	0	-0.069	-0.020	66.407	0.001	0.001	0.000	0.000	0.000	0.000
210	B	220	TRP	0	0.033	-0.002	63.466	0.000	0.000	0.000	0.000	0.000	0.000
211	B	221	SER	0	-0.111	-0.097	69.955	0.000	0.000	0.000	0.000	0.000	0.000
212	B	222	VAL	0	0.056	0.030	72.497	0.000	0.000	0.000	0.000	0.000	0.000
213	B	223	PHE	0	-0.012	-0.019	71.057	0.000	0.000	0.000	0.000	0.000	0.000
214	B	224	TRP	0	-0.078	-0.045	74.184	0.000	0.000	0.000	0.000	0.000	0.000
215	B	225	LEU	0	-0.016	0.018	77.068	0.000	0.000	0.000	0.000	0.000	0.000
216	B	226	GLU	-1	-0.887	-0.939	80.118	-0.011	-0.011	0.000	0.000	0.000	0.000
217	B	227	SER	0	-0.012	-0.006	83.605	0.000	0.000	0.000	0.000	0.000	0.000
218	B	228	PHE	0	0.017	-0.001	79.735	0.000	0.000	0.000	0.000	0.000	0.000
219	B	229	SER	0	-0.048	-0.029	80.804	0.000	0.000	0.000	0.000	0.000	0.000
220	B	230	GLU	-1	-0.858	-0.948	80.638	-0.010	-0.010	0.000	0.000	0.000	0.000
221	B	231	ARG	1	0.909	0.959	77.476	0.011	0.011	0.000	0.000	0.000	0.000
222	B	232	LEU	0	-0.018	-0.009	75.221	0.000	0.000	0.000	0.000	0.000	0.000
223	B	233	GLN	0	0.007	-0.006	75.518	0.000	0.000	0.000	0.000	0.000	0.000
224	B	234	THR	0	0.041	0.028	73.620	0.000	0.000	0.000	0.000	0.000	0.000
225	B	235	SER	0	0.025	0.011	71.690	0.000	0.000	0.000	0.000	0.000	0.000
226	B	236	PHE	0	0.012	0.010	70.418	0.000	0.000	0.000	0.000	0.000	0.000
227	B	237	THR	0	0.017	0.021	70.455	0.000	0.000	0.000	0.000	0.000	0.000
228	B	238	LEU	0	0.001	0.013	68.332	0.000	0.000	0.000	0.000	0.000	0.000
229	B	239	MET	0	-0.022	-0.010	65.058	-0.001	-0.001	0.000	0.000	0.000	0.000
230	B	240	LEU	0	0.002	0.001	65.473	0.000	0.000	0.000	0.000	0.000	0.000
231	B	241	THR	0	-0.009	-0.006	64.583	0.000	0.000	0.000	0.000	0.000	0.000
232	B	242	VAL	0	0.016	0.011	60.893	0.000	0.000	0.000	0.000	0.000	0.000
233	B	243	VAL	0	0.001	0.004	60.820	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	244	ALA	0	-0.046	-0.022	60.634	0.000	0.000	0.000	0.000	0.000	0.000
235	B	245	TYR	0	-0.015	-0.033	56.757	0.000	0.000	0.000	0.000	0.000	0.000
236	B	246	ALA	0	0.001	-0.002	56.699	-0.001	-0.001	0.000	0.000	0.000	0.000
237	B	247	PHE	0	-0.041	-0.013	55.618	-0.001	-0.001	0.000	0.000	0.000	0.000
238	B	248	TYR	0	-0.020	-0.015	55.542	0.000	0.000	0.000	0.000	0.000	0.000
239	B	249	THR	0	0.011	-0.001	52.119	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	250	SER	0	-0.008	-0.006	51.067	-0.001	-0.001	0.000	0.000	0.000	0.000
241	B	251	ASN	0	-0.045	-0.016	50.508	0.000	0.000	0.000	0.000	0.000	0.000
242	B	252	ILE	0	-0.031	-0.013	50.793	0.000	0.000	0.000	0.000	0.000	0.000
243	B	253	LEU	0	0.000	0.017	47.867	-0.001	-0.001	0.000	0.000	0.000	0.000
244	B	254	PRO	0	-0.023	-0.007	43.171	0.001	0.001	0.000	0.000	0.000	0.000
245	B	255	ARG	1	0.906	0.958	44.512	0.022	0.022	0.000	0.000	0.000	0.000
246	B	256	LEU	0	0.042	0.016	40.704	-0.002	-0.002	0.000	0.000	0.000	0.000
247	B	257	PRO	0	-0.035	0.010	41.907	0.001	0.001	0.000	0.000	0.000	0.000
248	B	258	ALA	0	0.000	-0.014	42.562	-0.001	-0.001	0.000	0.000	0.000	0.000
249	B	259	THR	0	-0.016	0.004	44.681	0.001	0.001	0.000	0.000	0.000	0.000
250	B	260	THR	0	-0.010	-0.015	44.924	-0.001	-0.001	0.000	0.000	0.000	0.000
251	B	261	VAL	0	0.053	0.026	46.677	0.001	0.001	0.000	0.000	0.000	0.000
252	B	262	ILE	0	0.030	0.011	48.736	0.001	0.001	0.000	0.000	0.000	0.000
253	B	263	ASP	-1	-0.801	-0.897	48.924	-0.025	-0.025	0.000	0.000	0.000	0.000
254	B	264	GLN	0	-0.019	-0.013	49.726	0.001	0.001	0.000	0.000	0.000	0.000
255	B	265	MET	0	-0.034	-0.009	52.735	0.001	0.001	0.000	0.000	0.000	0.000
256	B	266	ILE	0	0.023	0.009	54.558	0.001	0.001	0.000	0.000	0.000	0.000
257	B	267	ILE	0	-0.018	-0.009	53.356	0.001	0.001	0.000	0.000	0.000	0.000
258	B	268	ALA	0	-0.005	0.003	56.792	0.001	0.001	0.000	0.000	0.000	0.000
259	B	269	GLY	0	0.015	0.000	58.674	0.001	0.001	0.000	0.000	0.000	0.000
260	B	270	TYR	0	0.016	-0.005	58.344	0.001	0.001	0.000	0.000	0.000	0.000
261	B	271	GLY	0	0.003	0.009	61.045	0.001	0.001	0.000	0.000	0.000	0.000
262	B	272	SER	0	0.010	0.013	62.732	0.001	0.001	0.000	0.000	0.000	0.000
263	B	273	ILE	0	0.037	0.016	64.716	0.001	0.001	0.000	0.000	0.000	0.000
264	B	274	PHE	0	0.004	0.002	65.557	0.001	0.001	0.000	0.000	0.000	0.000
265	B	275	ALA	0	0.005	-0.006	66.408	0.000	0.000	0.000	0.000	0.000	0.000
266	B	276	ALA	0	-0.005	0.001	68.157	0.000	0.000	0.000	0.000	0.000	0.000
267	B	277	ILE	0	0.004	0.001	70.452	0.001	0.001	0.000	0.000	0.000	0.000
268	B	278	LEU	0	-0.013	0.003	69.403	0.000	0.000	0.000	0.000	0.000	0.000
269	B	279	LEU	0	0.013	0.000	71.255	0.000	0.000	0.000	0.000	0.000	0.000
270	B	280	ILE	0	-0.042	-0.009	74.240	0.000	0.000	0.000	0.000	0.000	0.000
271	B	281	ILE	0	-0.023	-0.019	75.837	0.000	0.000	0.000	0.000	0.000	0.000
272	B	282	PHE	0	-0.055	-0.027	76.055	0.000	0.000	0.000	0.000	0.000	0.000
273	B	283	ALA	0	0.003	-0.019	78.051	0.000	0.000	0.000	0.000	0.000	0.000
274	B	284	HIS	1	0.828	0.947	80.193	0.011	0.011	0.000	0.000	0.000	0.000
275	B	285	HIS	0	0.018	-0.002	81.667	0.000	0.000	0.000	0.000	0.000	0.000
276	B	286	ARG	1	0.907	0.990	79.522	0.012	0.012	0.000	0.000	0.000	0.000
277	B	287	GLN	0	-0.024	-0.015	82.383	0.000	0.000	0.000	0.000	0.000	0.000
278	B	288	ALA	0	0.017	0.004	85.783	0.000	0.000	0.000	0.000	0.000	0.000
279	B	289	ASN	0	-0.038	-0.045	89.094	0.000	0.000	0.000	0.000	0.000	0.000
280	B	290	GLY	0	0.020	0.027	88.537	0.000	0.000	0.000	0.000	0.000	0.000
281	B	291	VAL	0	-0.061	-0.019	86.896	0.000	0.000	0.000	0.000	0.000	0.000
282	B	292	GLU	-1	-0.750	-0.896	83.577	-0.011	-0.011	0.000	0.000	0.000	0.000
283	B	293	ASP	-1	-0.886	-0.968	81.858	-0.012	-0.012	0.000	0.000	0.000	0.000
284	B	294	ASP	-1	-0.830	-0.899	82.001	-0.011	-0.011	0.000	0.000	0.000	0.000
285	B	295	LEU	0	-0.092	-0.044	81.160	0.000	0.000	0.000	0.000	0.000	0.000
286	B	296	LEU	0	-0.015	-0.022	75.734	0.000	0.000	0.000	0.000	0.000	0.000
287	B	297	ILE	0	0.044	0.022	77.342	0.000	0.000	0.000	0.000	0.000	0.000
288	B	298	GLN	0	0.020	-0.008	77.313	0.000	0.000	0.000	0.000	0.000	0.000
289	B	299	ARG	1	0.917	0.982	75.138	0.013	0.013	0.000	0.000	0.000	0.000
290	B	300	CYS	0	-0.010	-0.015	72.582	0.000	0.000	0.000	0.000	0.000	0.000
291	B	301	ARG	1	0.939	0.992	72.473	0.012	0.012	0.000	0.000	0.000	0.000
292	B	302	LEU	0	-0.029	0.001	70.706	0.000	0.000	0.000	0.000	0.000	0.000
293	B	303	ALA	0	-0.005	-0.014	70.341	-0.001	-0.001	0.000	0.000	0.000	0.000
294	B	304	PHE	0	-0.014	-0.012	67.566	-0.001	-0.001	0.000	0.000	0.000	0.000
295	B	305	PRO	0	0.032	0.012	66.504	-0.001	-0.001	0.000	0.000	0.000	0.000
296	B	306	LEU	0	0.004	0.015	64.800	-0.001	-0.001	0.000	0.000	0.000	0.000
297	B	307	GLY	0	0.010	-0.005	64.344	-0.001	-0.001	0.000	0.000	0.000	0.000
298	B	308	PHE	0	0.006	0.007	59.032	-0.001	-0.001	0.000	0.000	0.000	0.000
299	B	309	LEU	0	-0.006	-0.008	60.505	-0.001	-0.001	0.000	0.000	0.000	0.000
300	B	310	ALA	0	-0.017	-0.007	59.756	-0.001	-0.001	0.000	0.000	0.000	0.000
301	B	311	ILE	0	-0.006	-0.011	58.161	-0.001	-0.001	0.000	0.000	0.000	0.000
302	B	312	GLY	0	0.005	0.005	56.347	-0.001	-0.001	0.000	0.000	0.000	0.000
303	B	313	CYS	0	-0.037	-0.027	54.825	-0.001	-0.001	0.000	0.000	0.000	0.000
304	B	314	VAL	0	-0.034	-0.013	54.130	-0.001	-0.001	0.000	0.000	0.000	0.000
305	B	315	LEU	0	-0.007	0.005	51.630	-0.001	-0.001	0.000	0.000	0.000	0.000
306	B	316	VAL	0	-0.065	-0.020	48.991	-0.001	-0.001	0.000	0.000	0.000	0.000
307	B	317	ILE	0	-0.049	-0.011	47.712	-0.002	-0.002	0.000	0.000	0.000	0.000

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