FMO DATABASE

FMODB ID: 5N24Z

Calculation Name: 5GQ0-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GQ0

Chain ID: B

ChEMBL ID:

UniProt ID: Q8RY71

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	336
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5244936.778803
FMO2-HF: Nuclear repulsion	5118002.952765
FMO2-HF: Total energy	-126933.826038
FMO2-MP2: Total energy	-127310.30897

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:4:THR)

Summations of interaction energy for fragment #1(B:4: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.
-17.239	-9.391	5.027	-6.068	-6.808	-0.046

Interaction energy analysis for fragmet #1(B:4:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : 0.002

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	6	GLN	0	-0.026	-0.022	2.848	-2.262	1.022	0.067	-1.638	-1.714	0.005
4	B	7	GLY	0	0.005	-0.009	5.167	0.692	0.746	-0.001	-0.002	-0.051	0.000
5	B	8	GLN	0	-0.076	-0.031	8.813	0.093	0.093	0.000	0.000	0.000	0.000
6	B	9	TRP	0	-0.011	-0.002	11.839	0.026	0.026	0.000	0.000	0.000	0.000
7	B	10	ILE	0	0.030	0.018	15.113	0.079	0.079	0.000	0.000	0.000	0.000
8	B	11	LYS	1	0.885	0.943	18.407	0.319	0.319	0.000	0.000	0.000	0.000
9	B	12	VAL	0	-0.018	-0.007	21.738	0.019	0.019	0.000	0.000	0.000	0.000
10	B	13	GLY	0	-0.005	0.001	23.938	0.026	0.026	0.000	0.000	0.000	0.000
11	B	14	GLN	0	0.019	0.001	27.391	-0.003	-0.003	0.000	0.000	0.000	0.000
12	B	15	LYS	1	0.896	0.941	29.143	0.296	0.296	0.000	0.000	0.000	0.000
13	B	16	GLY	0	0.024	0.023	33.337	0.014	0.014	0.000	0.000	0.000	0.000
14	B	17	GLY	0	0.009	0.004	35.456	-0.011	-0.011	0.000	0.000	0.000	0.000
15	B	18	THR	0	-0.040	-0.027	38.047	0.004	0.004	0.000	0.000	0.000	0.000
16	B	19	GLY	0	0.053	0.014	34.758	-0.007	-0.007	0.000	0.000	0.000	0.000
17	B	20	PRO	0	-0.017	0.004	31.770	0.012	0.012	0.000	0.000	0.000	0.000
18	B	21	GLY	0	0.033	0.028	34.067	0.012	0.012	0.000	0.000	0.000	0.000
19	B	22	PRO	0	-0.013	-0.021	31.651	-0.013	-0.013	0.000	0.000	0.000	0.000
20	B	23	ARG	1	0.740	0.828	30.962	0.220	0.220	0.000	0.000	0.000	0.000
21	B	24	SER	0	-0.008	0.015	29.104	-0.016	-0.016	0.000	0.000	0.000	0.000
22	B	25	SER	0	-0.026	-0.047	28.770	0.007	0.007	0.000	0.000	0.000	0.000
23	B	26	HIS	0	-0.007	0.002	28.012	0.025	0.025	0.000	0.000	0.000	0.000
24	B	27	GLY	0	0.002	-0.004	27.865	-0.019	-0.019	0.000	0.000	0.000	0.000
25	B	28	ILE	0	-0.014	-0.016	23.494	0.017	0.017	0.000	0.000	0.000	0.000
26	B	29	ALA	0	0.006	0.001	25.097	-0.017	-0.017	0.000	0.000	0.000	0.000
27	B	30	ALA	0	0.014	0.007	23.543	0.023	0.023	0.000	0.000	0.000	0.000
28	B	31	VAL	0	-0.002	0.003	25.575	-0.004	-0.004	0.000	0.000	0.000	0.000
29	B	32	GLY	0	-0.011	0.000	26.565	0.020	0.020	0.000	0.000	0.000	0.000
30	B	33	ASP	-1	-0.833	-0.899	26.013	-0.381	-0.381	0.000	0.000	0.000	0.000
31	B	34	LYS	1	0.833	0.898	27.936	0.277	0.277	0.000	0.000	0.000	0.000
32	B	35	LEU	0	-0.013	0.005	25.297	-0.024	-0.024	0.000	0.000	0.000	0.000
33	B	36	TYR	0	0.023	0.003	28.244	0.033	0.033	0.000	0.000	0.000	0.000
34	B	37	SER	0	0.039	0.010	29.248	-0.024	-0.024	0.000	0.000	0.000	0.000
35	B	38	PHE	0	0.002	-0.005	31.196	0.019	0.019	0.000	0.000	0.000	0.000
36	B	39	GLY	0	0.055	0.028	32.472	-0.011	-0.011	0.000	0.000	0.000	0.000
37	B	40	GLY	0	-0.024	-0.022	33.034	-0.010	-0.010	0.000	0.000	0.000	0.000
38	B	41	GLU	-1	-0.814	-0.890	33.327	-0.165	-0.165	0.000	0.000	0.000	0.000
39	B	42	LEU	0	0.021	0.009	33.949	-0.010	-0.010	0.000	0.000	0.000	0.000
40	B	43	THR	0	-0.015	-0.010	36.205	0.004	0.004	0.000	0.000	0.000	0.000
41	B	44	PRO	0	0.006	0.002	36.299	-0.002	-0.002	0.000	0.000	0.000	0.000
42	B	45	ASN	0	-0.041	-0.037	36.848	0.004	0.004	0.000	0.000	0.000	0.000
43	B	46	LYS	1	0.849	0.911	38.606	0.117	0.117	0.000	0.000	0.000	0.000
44	B	47	HIS	0	0.037	0.033	38.465	-0.010	-0.010	0.000	0.000	0.000	0.000
45	B	48	ILE	0	-0.007	-0.006	35.724	0.005	0.005	0.000	0.000	0.000	0.000
46	B	49	ASP	-1	-0.803	-0.853	37.958	-0.174	-0.174	0.000	0.000	0.000	0.000
47	B	50	LYS	1	0.894	0.927	39.062	0.128	0.128	0.000	0.000	0.000	0.000
48	B	51	ASP	-1	-0.885	-0.928	39.149	-0.157	-0.157	0.000	0.000	0.000	0.000
49	B	52	LEU	0	-0.032	-0.009	33.625	-0.009	-0.009	0.000	0.000	0.000	0.000
50	B	53	TYR	0	-0.045	-0.038	33.645	0.003	0.003	0.000	0.000	0.000	0.000
51	B	54	VAL	0	0.005	-0.017	32.649	-0.014	-0.014	0.000	0.000	0.000	0.000
52	B	55	PHE	0	-0.011	-0.001	26.777	0.012	0.012	0.000	0.000	0.000	0.000
53	B	56	ASP	-1	-0.808	-0.906	29.961	-0.295	-0.295	0.000	0.000	0.000	0.000
54	B	57	PHE	0	0.069	0.015	23.879	0.003	0.003	0.000	0.000	0.000	0.000
55	B	58	ASN	0	-0.091	-0.039	27.886	-0.010	-0.010	0.000	0.000	0.000	0.000
56	B	59	THR	0	-0.013	-0.008	29.917	0.004	0.004	0.000	0.000	0.000	0.000
57	B	60	GLN	0	-0.010	0.003	25.714	0.028	0.028	0.000	0.000	0.000	0.000
58	B	61	THR	0	-0.045	-0.022	30.295	0.016	0.016	0.000	0.000	0.000	0.000
59	B	62	TRP	0	-0.006	-0.007	29.430	-0.009	-0.009	0.000	0.000	0.000	0.000
60	B	63	SER	0	-0.052	-0.016	34.689	0.017	0.017	0.000	0.000	0.000	0.000
61	B	64	ILE	0	0.029	0.011	36.658	-0.010	-0.010	0.000	0.000	0.000	0.000
62	B	65	ALA	0	-0.011	0.006	37.353	0.006	0.006	0.000	0.000	0.000	0.000
63	B	66	GLN	0	0.013	-0.004	39.358	0.006	0.006	0.000	0.000	0.000	0.000
64	B	67	PRO	0	0.017	0.017	41.854	-0.004	-0.004	0.000	0.000	0.000	0.000
65	B	68	LYS	1	0.846	0.923	43.207	0.157	0.157	0.000	0.000	0.000	0.000
66	B	69	GLY	0	0.051	0.024	43.458	-0.006	-0.006	0.000	0.000	0.000	0.000
67	B	70	ASP	-1	-0.840	-0.910	43.485	-0.122	-0.122	0.000	0.000	0.000	0.000
68	B	71	ALA	0	-0.044	-0.025	42.123	-0.007	-0.007	0.000	0.000	0.000	0.000
69	B	72	PRO	0	0.017	0.008	38.832	0.007	0.007	0.000	0.000	0.000	0.000
70	B	73	THR	0	-0.017	-0.017	41.651	0.005	0.005	0.000	0.000	0.000	0.000
71	B	74	VAL	0	-0.042	-0.018	41.187	0.006	0.006	0.000	0.000	0.000	0.000
72	B	75	SER	0	0.007	0.017	40.185	-0.008	-0.008	0.000	0.000	0.000	0.000
73	B	76	CYS	0	-0.050	-0.020	36.300	0.006	0.006	0.000	0.000	0.000	0.000
74	B	77	LEU	0	0.006	0.027	34.551	-0.009	-0.009	0.000	0.000	0.000	0.000
75	B	78	GLY	0	0.016	-0.008	31.545	0.008	0.008	0.000	0.000	0.000	0.000
76	B	79	VAL	0	0.009	0.010	32.196	0.002	0.002	0.000	0.000	0.000	0.000
77	B	80	ARG	1	0.822	0.918	26.364	0.268	0.268	0.000	0.000	0.000	0.000
78	B	81	MET	0	-0.013	-0.011	27.872	0.025	0.025	0.000	0.000	0.000	0.000
79	B	82	VAL	0	0.019	0.026	25.031	-0.024	-0.024	0.000	0.000	0.000	0.000
80	B	83	ALA	0	0.043	0.014	25.943	0.026	0.026	0.000	0.000	0.000	0.000
81	B	84	VAL	0	0.001	0.004	26.286	-0.020	-0.020	0.000	0.000	0.000	0.000
82	B	85	GLY	0	0.004	0.009	28.015	0.022	0.022	0.000	0.000	0.000	0.000
83	B	86	THR	0	-0.004	0.003	29.506	-0.017	-0.017	0.000	0.000	0.000	0.000
84	B	87	LYS	1	0.878	0.936	31.845	0.199	0.199	0.000	0.000	0.000	0.000
85	B	88	ILE	0	0.005	0.005	29.580	-0.021	-0.021	0.000	0.000	0.000	0.000
86	B	89	TYR	0	0.018	-0.004	30.499	0.028	0.028	0.000	0.000	0.000	0.000
87	B	90	ILE	0	-0.015	-0.002	30.987	-0.017	-0.017	0.000	0.000	0.000	0.000
88	B	91	PHE	0	0.034	0.002	31.874	0.014	0.014	0.000	0.000	0.000	0.000
89	B	92	GLY	0	0.025	0.021	32.929	-0.011	-0.011	0.000	0.000	0.000	0.000
90	B	93	GLY	0	-0.006	-0.008	35.268	-0.005	-0.005	0.000	0.000	0.000	0.000
91	B	94	ARG	1	0.839	0.921	35.831	0.143	0.143	0.000	0.000	0.000	0.000
92	B	95	ASP	-1	-0.698	-0.840	38.821	-0.123	-0.123	0.000	0.000	0.000	0.000
93	B	96	GLU	-1	-0.864	-0.916	41.468	-0.108	-0.108	0.000	0.000	0.000	0.000
94	B	97	ASN	0	-0.110	-0.055	42.988	0.008	0.008	0.000	0.000	0.000	0.000
95	B	98	ARG	1	0.824	0.904	41.736	0.107	0.107	0.000	0.000	0.000	0.000
96	B	99	ASN	0	-0.023	-0.009	43.942	0.006	0.006	0.000	0.000	0.000	0.000
97	B	100	PHE	0	-0.004	-0.026	37.941	-0.004	-0.004	0.000	0.000	0.000	0.000
98	B	101	GLU	-1	-0.763	-0.858	38.091	-0.138	-0.138	0.000	0.000	0.000	0.000
99	B	102	ASN	0	-0.020	-0.032	39.215	0.005	0.005	0.000	0.000	0.000	0.000
100	B	103	PHE	0	0.029	0.011	32.844	-0.010	-0.010	0.000	0.000	0.000	0.000
101	B	104	ARG	1	0.842	0.915	36.437	0.153	0.153	0.000	0.000	0.000	0.000
102	B	105	SER	0	0.031	0.022	35.406	-0.011	-0.011	0.000	0.000	0.000	0.000
103	B	106	TYR	0	-0.017	-0.012	34.668	0.007	0.007	0.000	0.000	0.000	0.000
104	B	107	ASP	-1	-0.793	-0.884	35.026	-0.214	-0.214	0.000	0.000	0.000	0.000
105	B	108	THR	0	-0.031	-0.044	32.028	0.005	0.005	0.000	0.000	0.000	0.000
106	B	109	VAL	0	-0.029	-0.003	35.421	0.001	0.001	0.000	0.000	0.000	0.000
107	B	110	THR	0	-0.041	-0.037	37.812	0.004	0.004	0.000	0.000	0.000	0.000
108	B	111	SER	0	-0.010	0.001	39.115	0.007	0.007	0.000	0.000	0.000	0.000
109	B	112	GLU	-1	-0.892	-0.932	40.113	-0.134	-0.134	0.000	0.000	0.000	0.000
110	B	113	TRP	0	0.004	-0.001	35.818	-0.011	-0.011	0.000	0.000	0.000	0.000
111	B	114	THR	0	-0.044	-0.019	39.923	0.007	0.007	0.000	0.000	0.000	0.000
112	B	115	PHE	0	-0.032	-0.022	40.154	-0.008	-0.008	0.000	0.000	0.000	0.000
113	B	116	LEU	0	-0.007	0.003	36.585	0.004	0.004	0.000	0.000	0.000	0.000
114	B	117	THR	0	-0.038	-0.035	38.947	0.004	0.004	0.000	0.000	0.000	0.000
115	B	118	LYS	1	0.851	0.924	40.610	0.099	0.099	0.000	0.000	0.000	0.000
116	B	119	LEU	0	-0.016	0.007	37.045	0.002	0.002	0.000	0.000	0.000	0.000
117	B	120	ASP	-1	-0.824	-0.916	40.834	-0.109	-0.109	0.000	0.000	0.000	0.000
118	B	121	GLU	-1	-0.881	-0.917	42.664	-0.087	-0.087	0.000	0.000	0.000	0.000
119	B	122	VAL	0	0.010	-0.013	43.738	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	123	GLY	0	-0.024	-0.008	42.922	0.000	0.000	0.000	0.000	0.000	0.000
121	B	124	GLY	0	-0.001	0.016	40.575	-0.003	-0.003	0.000	0.000	0.000	0.000
122	B	125	PRO	0	-0.004	0.006	36.088	0.002	0.002	0.000	0.000	0.000	0.000
123	B	126	GLU	-1	-0.855	-0.944	37.622	-0.106	-0.106	0.000	0.000	0.000	0.000
124	B	127	ALA	0	-0.011	-0.009	36.910	-0.012	-0.012	0.000	0.000	0.000	0.000
125	B	128	ARG	1	0.786	0.864	32.540	0.157	0.157	0.000	0.000	0.000	0.000
126	B	129	THR	0	-0.056	-0.004	33.949	-0.006	-0.006	0.000	0.000	0.000	0.000
127	B	130	PHE	0	0.015	-0.007	29.261	0.004	0.004	0.000	0.000	0.000	0.000
128	B	131	HIS	0	0.040	0.024	28.925	0.005	0.005	0.000	0.000	0.000	0.000
129	B	132	SER	0	-0.083	-0.063	23.905	-0.008	-0.008	0.000	0.000	0.000	0.000
130	B	133	MET	0	-0.033	-0.012	24.986	0.024	0.024	0.000	0.000	0.000	0.000
131	B	134	ALA	0	0.008	0.015	22.136	-0.036	-0.036	0.000	0.000	0.000	0.000
132	B	135	SER	0	-0.012	-0.016	23.079	0.022	0.022	0.000	0.000	0.000	0.000
133	B	136	ASP	-1	-0.781	-0.858	23.076	-0.295	-0.295	0.000	0.000	0.000	0.000
134	B	137	GLU	-1	-0.910	-0.959	24.943	-0.265	-0.265	0.000	0.000	0.000	0.000
135	B	138	ASN	0	-0.038	-0.029	27.346	0.016	0.016	0.000	0.000	0.000	0.000
136	B	139	HIS	0	-0.041	-0.027	27.939	0.037	0.037	0.000	0.000	0.000	0.000
137	B	140	VAL	0	-0.015	0.002	27.861	-0.026	-0.026	0.000	0.000	0.000	0.000
138	B	141	TYR	0	-0.071	-0.056	25.193	0.029	0.029	0.000	0.000	0.000	0.000
139	B	142	VAL	0	-0.003	-0.008	27.390	-0.020	-0.020	0.000	0.000	0.000	0.000
140	B	143	PHE	0	0.013	-0.001	25.340	0.016	0.016	0.000	0.000	0.000	0.000
141	B	144	GLY	0	0.038	0.030	27.774	-0.009	-0.009	0.000	0.000	0.000	0.000
142	B	145	GLY	0	0.007	-0.023	29.418	0.001	0.001	0.000	0.000	0.000	0.000
143	B	146	VAL	0	-0.076	-0.044	31.124	0.012	0.012	0.000	0.000	0.000	0.000
144	B	147	SER	0	0.015	-0.011	34.442	-0.005	-0.005	0.000	0.000	0.000	0.000
145	B	148	LYS	1	0.900	0.963	37.581	0.110	0.110	0.000	0.000	0.000	0.000
146	B	149	GLY	0	0.004	-0.002	40.790	0.003	0.003	0.000	0.000	0.000	0.000
147	B	150	GLY	0	0.075	0.098	41.076	-0.002	-0.002	0.000	0.000	0.000	0.000
148	B	151	THR	0	-0.008	-0.046	44.435	0.001	0.001	0.000	0.000	0.000	0.000
149	B	152	MET	0	-0.022	-0.029	47.027	0.000	0.000	0.000	0.000	0.000	0.000
150	B	153	ASN	0	0.005	0.032	43.334	0.006	0.006	0.000	0.000	0.000	0.000
151	B	154	THR	0	0.017	0.000	41.412	-0.003	-0.003	0.000	0.000	0.000	0.000
152	B	155	PRO	0	-0.018	-0.010	39.355	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	156	THR	0	-0.020	-0.002	37.481	0.003	0.003	0.000	0.000	0.000	0.000
154	B	157	ARG	1	0.894	0.932	31.077	0.120	0.120	0.000	0.000	0.000	0.000
155	B	158	PHE	0	-0.029	0.004	31.861	0.009	0.009	0.000	0.000	0.000	0.000
156	B	159	ARG	1	0.815	0.868	29.466	0.069	0.069	0.000	0.000	0.000	0.000
157	B	160	THR	0	-0.022	0.002	29.301	-0.004	-0.004	0.000	0.000	0.000	0.000
158	B	161	ILE	0	0.013	0.004	25.181	-0.011	-0.011	0.000	0.000	0.000	0.000
159	B	162	GLU	-1	-0.813	-0.872	29.595	-0.123	-0.123	0.000	0.000	0.000	0.000
160	B	163	ALA	0	-0.007	-0.019	30.382	-0.018	-0.018	0.000	0.000	0.000	0.000
161	B	164	TYR	0	0.032	0.017	31.498	0.012	0.012	0.000	0.000	0.000	0.000
162	B	165	ASN	0	0.045	0.025	32.098	-0.020	-0.020	0.000	0.000	0.000	0.000
163	B	166	ILE	0	0.018	-0.004	30.473	0.010	0.010	0.000	0.000	0.000	0.000
164	B	167	ALA	0	-0.011	0.005	34.706	0.008	0.008	0.000	0.000	0.000	0.000
165	B	168	ASP	-1	-0.862	-0.920	36.981	-0.113	-0.113	0.000	0.000	0.000	0.000
166	B	169	GLY	0	0.019	0.030	37.874	0.009	0.009	0.000	0.000	0.000	0.000
167	B	170	LYS	1	0.742	0.846	37.652	0.121	0.121	0.000	0.000	0.000	0.000
168	B	171	TRP	0	-0.017	-0.012	32.323	-0.009	-0.009	0.000	0.000	0.000	0.000
169	B	172	ALA	0	-0.014	-0.007	35.172	0.010	0.010	0.000	0.000	0.000	0.000
170	B	173	GLN	0	-0.041	-0.024	33.745	-0.004	-0.004	0.000	0.000	0.000	0.000
171	B	174	LEU	0	-0.037	-0.015	28.113	0.008	0.008	0.000	0.000	0.000	0.000
172	B	175	PRO	0	-0.045	-0.036	30.794	0.005	0.005	0.000	0.000	0.000	0.000
173	B	176	ASP	-1	-0.731	-0.838	30.929	-0.096	-0.096	0.000	0.000	0.000	0.000
174	B	177	PRO	0	-0.045	-0.008	28.097	0.009	0.009	0.000	0.000	0.000	0.000
175	B	178	GLY	0	-0.004	0.003	30.199	0.011	0.011	0.000	0.000	0.000	0.000
176	B	179	ASP	-1	-0.851	-0.950	31.942	-0.058	-0.058	0.000	0.000	0.000	0.000
177	B	180	ASN	0	-0.082	-0.027	29.747	0.005	0.005	0.000	0.000	0.000	0.000
178	B	181	PHE	0	0.023	0.019	25.091	-0.005	-0.005	0.000	0.000	0.000	0.000
179	B	182	GLU	-1	-0.752	-0.819	25.634	-0.117	-0.117	0.000	0.000	0.000	0.000
180	B	183	LYS	1	0.877	0.942	28.443	0.083	0.083	0.000	0.000	0.000	0.000
181	B	184	ARG	1	0.832	0.903	22.968	0.174	0.174	0.000	0.000	0.000	0.000
182	B	185	GLY	0	-0.006	0.014	28.577	-0.002	-0.002	0.000	0.000	0.000	0.000
183	B	186	GLY	0	0.013	0.003	26.028	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	187	ALA	0	0.060	0.027	22.809	-0.014	-0.014	0.000	0.000	0.000	0.000
185	B	188	GLY	0	0.039	0.050	18.908	-0.017	-0.017	0.000	0.000	0.000	0.000
186	B	189	PHE	0	-0.036	-0.039	19.892	0.042	0.042	0.000	0.000	0.000	0.000
187	B	190	ALA	0	0.032	0.014	17.191	-0.038	-0.038	0.000	0.000	0.000	0.000
188	B	191	VAL	0	0.018	0.022	19.211	0.034	0.034	0.000	0.000	0.000	0.000
189	B	192	VAL	0	-0.010	-0.006	13.266	-0.059	-0.059	0.000	0.000	0.000	0.000
190	B	193	GLN	0	-0.071	-0.046	12.658	0.042	0.042	0.000	0.000	0.000	0.000
191	B	194	GLY	0	0.032	0.024	17.573	0.049	0.049	0.000	0.000	0.000	0.000
192	B	195	LYS	1	0.897	0.966	16.939	0.263	0.263	0.000	0.000	0.000	0.000
193	B	196	ILE	0	-0.004	-0.005	19.660	-0.046	-0.046	0.000	0.000	0.000	0.000
194	B	197	TRP	0	0.032	0.007	14.967	0.031	0.031	0.000	0.000	0.000	0.000
195	B	198	VAL	0	-0.020	-0.003	19.164	-0.025	-0.025	0.000	0.000	0.000	0.000
196	B	199	VAL	0	-0.007	-0.010	15.589	0.018	0.018	0.000	0.000	0.000	0.000
197	B	200	TYR	0	-0.045	-0.030	15.965	-0.031	-0.031	0.000	0.000	0.000	0.000
198	B	201	GLY	0	0.008	0.010	20.790	0.011	0.011	0.000	0.000	0.000	0.000
199	B	202	PHE	0	-0.041	-0.025	23.823	0.016	0.016	0.000	0.000	0.000	0.000
200	B	203	ALA	0	0.042	0.013	27.288	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	204	THR	0	-0.058	-0.031	29.212	0.005	0.005	0.000	0.000	0.000	0.000
202	B	205	SER	0	-0.117	-0.100	32.054	0.002	0.002	0.000	0.000	0.000	0.000
203	B	206	ILE	0	0.196	0.109	33.444	0.000	0.000	0.000	0.000	0.000	0.000
204	B	207	VAL	0	-0.090	-0.024	35.606	0.002	0.002	0.000	0.000	0.000	0.000
205	B	208	PRO	0	0.039	-0.002	38.105	-0.004	-0.004	0.000	0.000	0.000	0.000
206	B	209	GLY	0	-0.027	0.013	38.538	0.002	0.002	0.000	0.000	0.000	0.000
207	B	210	GLY	0	-0.018	-0.018	38.890	-0.004	-0.004	0.000	0.000	0.000	0.000
208	B	211	LYS	1	0.779	0.883	36.322	0.064	0.064	0.000	0.000	0.000	0.000
209	B	212	ASP	-1	-0.817	-0.875	34.317	-0.061	-0.061	0.000	0.000	0.000	0.000
210	B	213	ASP	-1	-0.745	-0.870	32.409	-0.096	-0.096	0.000	0.000	0.000	0.000
211	B	214	TYR	0	-0.100	-0.077	26.903	0.003	0.003	0.000	0.000	0.000	0.000
212	B	215	GLH	0	-0.038	-0.039	23.883	-0.017	-0.017	0.000	0.000	0.000	0.000
213	B	216	SER	0	-0.016	-0.036	23.775	0.013	0.013	0.000	0.000	0.000	0.000
214	B	217	ASN	0	-0.021	-0.045	18.668	-0.023	-0.023	0.000	0.000	0.000	0.000
215	B	218	ALA	0	0.016	0.030	19.211	0.003	0.003	0.000	0.000	0.000	0.000
216	B	219	VAL	0	-0.003	-0.008	15.732	-0.051	-0.051	0.000	0.000	0.000	0.000
217	B	220	GLN	0	0.005	0.008	19.100	0.011	0.011	0.000	0.000	0.000	0.000
218	B	221	PHE	0	0.000	0.003	17.938	-0.043	-0.043	0.000	0.000	0.000	0.000
219	B	222	TYR	0	0.045	0.019	20.798	0.043	0.043	0.000	0.000	0.000	0.000
220	B	223	ASP	-1	-0.798	-0.893	22.911	-0.148	-0.148	0.000	0.000	0.000	0.000
221	B	224	PRO	0	0.019	-0.006	24.108	0.022	0.022	0.000	0.000	0.000	0.000
222	B	225	ALA	0	-0.027	0.000	25.838	0.011	0.011	0.000	0.000	0.000	0.000
223	B	226	SER	0	-0.048	-0.044	26.166	0.015	0.015	0.000	0.000	0.000	0.000
224	B	227	LYS	1	0.882	0.943	28.424	0.114	0.114	0.000	0.000	0.000	0.000
225	B	228	LYS	1	0.935	0.955	27.642	0.067	0.067	0.000	0.000	0.000	0.000
226	B	229	TRP	0	-0.007	-0.005	23.724	-0.014	-0.014	0.000	0.000	0.000	0.000
227	B	230	THR	0	-0.020	0.002	21.141	0.027	0.027	0.000	0.000	0.000	0.000
228	B	231	GLU	-1	-0.844	-0.917	21.897	-0.114	-0.114	0.000	0.000	0.000	0.000
229	B	232	VAL	0	-0.050	-0.028	15.886	0.027	0.027	0.000	0.000	0.000	0.000
230	B	233	GLU	-1	-0.856	-0.926	17.225	0.021	0.021	0.000	0.000	0.000	0.000
231	B	234	THR	0	0.004	0.011	12.646	0.023	0.023	0.000	0.000	0.000	0.000
232	B	235	THR	0	-0.008	-0.014	10.977	0.077	0.077	0.000	0.000	0.000	0.000
233	B	236	GLY	0	0.051	0.032	8.137	-0.090	-0.090	0.000	0.000	0.000	0.000
234	B	237	ALA	0	-0.055	-0.022	7.849	-0.001	-0.001	0.000	0.000	0.000	0.000
235	B	238	LYS	1	0.848	0.919	9.530	-0.187	-0.187	0.000	0.000	0.000	0.000
236	B	239	PRO	0	-0.002	0.029	12.095	0.058	0.058	0.000	0.000	0.000	0.000
237	B	240	SER	0	0.029	0.014	14.778	0.018	0.018	0.000	0.000	0.000	0.000
238	B	241	ALA	0	0.036	0.013	18.428	-0.045	-0.045	0.000	0.000	0.000	0.000
239	B	242	ARG	1	0.867	0.932	17.228	0.327	0.327	0.000	0.000	0.000	0.000
240	B	243	SER	0	-0.007	-0.005	21.697	-0.013	-0.013	0.000	0.000	0.000	0.000
241	B	244	VAL	0	-0.011	-0.017	22.856	-0.013	-0.013	0.000	0.000	0.000	0.000
242	B	245	PHE	0	0.007	0.016	17.640	0.001	0.001	0.000	0.000	0.000	0.000
243	B	246	ALA	0	0.012	0.024	18.157	0.002	0.002	0.000	0.000	0.000	0.000
244	B	247	HIS	0	-0.032	-0.039	16.265	-0.036	-0.036	0.000	0.000	0.000	0.000
245	B	248	ALA	0	0.001	0.008	15.234	0.067	0.067	0.000	0.000	0.000	0.000
246	B	249	VAL	0	-0.006	0.010	13.769	-0.115	-0.115	0.000	0.000	0.000	0.000
247	B	250	VAL	0	-0.006	0.000	10.920	0.047	0.047	0.000	0.000	0.000	0.000
248	B	251	GLY	0	0.011	0.006	10.649	-0.234	-0.234	0.000	0.000	0.000	0.000
249	B	252	LYS	1	0.847	0.918	6.100	0.769	0.769	0.000	0.000	0.000	0.000
250	B	253	TYR	0	-0.003	0.009	2.613	-0.666	0.050	0.163	-0.329	-0.550	0.000
251	B	254	ILE	0	-0.011	0.006	9.381	0.131	0.131	0.000	0.000	0.000	0.000
252	B	255	ILE	0	-0.006	0.000	9.545	-0.086	-0.086	0.000	0.000	0.000	0.000
253	B	256	ILE	0	0.001	-0.007	11.766	0.187	0.187	0.000	0.000	0.000	0.000
254	B	257	PHE	0	0.016	-0.013	13.162	-0.095	-0.095	0.000	0.000	0.000	0.000
255	B	258	ALA	0	-0.022	0.000	15.639	0.058	0.058	0.000	0.000	0.000	0.000
256	B	259	GLY	0	-0.019	-0.009	18.543	-0.010	-0.010	0.000	0.000	0.000	0.000
257	B	260	GLU	-1	-0.872	-0.923	21.422	-0.163	-0.163	0.000	0.000	0.000	0.000
258	B	261	VAL	0	0.000	-0.012	20.808	-0.004	-0.004	0.000	0.000	0.000	0.000
259	B	262	TRP	0	-0.018	-0.016	23.429	0.023	0.023	0.000	0.000	0.000	0.000
260	B	263	PRO	0	0.039	0.045	27.179	-0.009	-0.009	0.000	0.000	0.000	0.000
261	B	264	ASP	-1	-0.774	-0.894	30.050	-0.105	-0.105	0.000	0.000	0.000	0.000
262	B	265	LEU	0	-0.029	-0.014	32.898	0.004	0.004	0.000	0.000	0.000	0.000
263	B	266	ASN	0	-0.075	-0.034	36.215	0.010	0.010	0.000	0.000	0.000	0.000
264	B	267	GLY	0	0.031	0.010	35.028	-0.004	-0.004	0.000	0.000	0.000	0.000
265	B	268	HIS	0	-0.023	-0.014	33.072	-0.002	-0.002	0.000	0.000	0.000	0.000
266	B	269	TYR	0	-0.026	-0.018	34.398	-0.007	-0.007	0.000	0.000	0.000	0.000
267	B	270	GLY	0	0.048	0.043	34.849	0.000	0.000	0.000	0.000	0.000	0.000
268	B	271	PRO	0	-0.052	-0.026	30.032	-0.009	-0.009	0.000	0.000	0.000	0.000
269	B	272	GLY	0	0.044	0.020	29.188	-0.013	-0.013	0.000	0.000	0.000	0.000
270	B	273	THR	0	-0.059	-0.020	25.023	0.005	0.005	0.000	0.000	0.000	0.000
271	B	274	LEU	0	-0.019	-0.003	23.998	-0.014	-0.014	0.000	0.000	0.000	0.000
272	B	275	SER	0	0.018	0.008	18.450	-0.003	-0.003	0.000	0.000	0.000	0.000
273	B	276	ASN	0	-0.043	-0.039	18.773	-0.014	-0.014	0.000	0.000	0.000	0.000
274	B	277	GLU	-1	-0.787	-0.859	13.991	-0.322	-0.322	0.000	0.000	0.000	0.000
275	B	278	GLY	0	0.016	-0.003	12.285	0.028	0.028	0.000	0.000	0.000	0.000
276	B	279	TYR	0	-0.082	-0.059	9.347	0.013	0.013	0.000	0.000	0.000	0.000
277	B	280	ALA	0	0.019	0.015	6.665	0.000	0.000	0.000	0.000	0.000	0.000
278	B	281	LEU	0	0.016	0.018	7.578	0.024	0.024	0.000	0.000	0.000	0.000
279	B	282	ASP	-1	-0.743	-0.861	5.577	-0.680	-0.680	0.000	0.000	0.000	0.000
280	B	283	THR	0	-0.043	-0.055	7.684	0.363	0.363	0.000	0.000	0.000	0.000
281	B	284	GLU	-1	-0.872	-0.926	9.611	-0.310	-0.310	0.000	0.000	0.000	0.000
282	B	285	THR	0	-0.063	-0.050	7.662	0.207	0.207	0.000	0.000	0.000	0.000
283	B	286	LEU	0	-0.029	-0.009	10.146	0.087	0.087	0.000	0.000	0.000	0.000
284	B	287	VAL	0	-0.013	0.002	5.829	0.049	0.049	0.000	0.000	0.000	0.000
285	B	288	TRP	0	0.002	-0.009	7.351	-0.433	-0.433	0.000	0.000	0.000	0.000
286	B	289	GLU	-1	-0.805	-0.905	2.322	-15.684	-11.890	4.798	-4.099	-4.493	-0.051
287	B	290	LYS	1	0.854	0.917	5.824	0.275	0.275	0.000	0.000	0.000	0.000
288	B	291	LEU	0	-0.029	-0.007	6.383	-0.315	-0.315	0.000	0.000	0.000	0.000
289	B	292	GLY	0	0.015	0.005	7.850	0.389	0.389	0.000	0.000	0.000	0.000
290	B	293	GLU	-1	-0.945	-0.984	9.213	-0.276	-0.276	0.000	0.000	0.000	0.000
291	B	294	GLU	-1	-0.896	-0.924	12.168	-0.668	-0.668	0.000	0.000	0.000	0.000
292	B	295	GLY	0	0.080	0.033	14.005	-0.115	-0.115	0.000	0.000	0.000	0.000
293	B	296	ALA	0	-0.065	-0.036	14.531	0.009	0.009	0.000	0.000	0.000	0.000
294	B	297	PRO	0	-0.054	-0.015	16.509	0.073	0.073	0.000	0.000	0.000	0.000
295	B	298	ALA	0	0.038	0.014	19.422	-0.001	-0.001	0.000	0.000	0.000	0.000
296	B	299	ILE	0	-0.021	-0.014	21.311	0.010	0.010	0.000	0.000	0.000	0.000
297	B	300	PRO	0	-0.004	0.002	21.759	-0.028	-0.028	0.000	0.000	0.000	0.000
298	B	301	ARG	1	0.906	0.936	21.058	0.368	0.368	0.000	0.000	0.000	0.000
299	B	302	GLY	0	0.059	0.025	22.466	-0.018	-0.018	0.000	0.000	0.000	0.000
300	B	303	TRP	0	-0.037	-0.017	24.168	0.008	0.008	0.000	0.000	0.000	0.000
301	B	304	THR	0	0.019	-0.002	22.207	0.012	0.012	0.000	0.000	0.000	0.000
302	B	305	ALA	0	-0.003	0.026	24.770	0.003	0.003	0.000	0.000	0.000	0.000
303	B	306	TYR	0	-0.013	-0.027	20.144	-0.020	-0.020	0.000	0.000	0.000	0.000
304	B	307	THR	0	0.003	0.005	20.720	0.050	0.050	0.000	0.000	0.000	0.000
305	B	308	ALA	0	0.010	0.014	17.908	-0.058	-0.058	0.000	0.000	0.000	0.000
306	B	309	ALA	0	-0.026	-0.011	18.280	0.086	0.086	0.000	0.000	0.000	0.000
307	B	310	THR	0	0.010	-0.022	18.391	-0.085	-0.085	0.000	0.000	0.000	0.000
308	B	311	VAL	0	-0.006	0.007	19.282	0.074	0.074	0.000	0.000	0.000	0.000
309	B	312	ASP	-1	-0.907	-0.949	19.394	-0.550	-0.550	0.000	0.000	0.000	0.000
310	B	313	GLY	0	-0.025	-0.009	19.765	-0.017	-0.017	0.000	0.000	0.000	0.000
311	B	314	LYS	1	0.887	0.943	12.765	1.099	1.099	0.000	0.000	0.000	0.000
312	B	315	ASN	0	0.058	0.033	14.413	0.161	0.161	0.000	0.000	0.000	0.000
313	B	316	GLY	0	0.034	0.004	13.859	-0.185	-0.185	0.000	0.000	0.000	0.000
314	B	317	LEU	0	-0.065	-0.010	14.588	0.129	0.129	0.000	0.000	0.000	0.000
315	B	318	LEU	0	-0.003	0.016	16.181	0.012	0.012	0.000	0.000	0.000	0.000
316	B	319	MET	0	-0.010	-0.005	18.677	0.030	0.030	0.000	0.000	0.000	0.000
317	B	320	HIS	0	0.030	0.009	21.038	0.011	0.011	0.000	0.000	0.000	0.000
318	B	321	GLY	0	0.021	0.029	24.664	0.012	0.012	0.000	0.000	0.000	0.000
319	B	322	GLY	0	0.001	-0.019	25.199	-0.026	-0.026	0.000	0.000	0.000	0.000
320	B	323	LYS	1	0.789	0.908	26.871	0.198	0.198	0.000	0.000	0.000	0.000
321	B	324	LEU	0	0.046	0.009	26.263	-0.022	-0.022	0.000	0.000	0.000	0.000
322	B	325	PRO	0	0.016	-0.001	26.547	0.013	0.013	0.000	0.000	0.000	0.000
323	B	326	THR	0	-0.042	-0.058	29.253	0.010	0.010	0.000	0.000	0.000	0.000
324	B	327	ASN	0	-0.066	-0.045	31.542	0.000	0.000	0.000	0.000	0.000	0.000
325	B	328	GLU	-1	-0.858	-0.874	32.183	-0.158	-0.158	0.000	0.000	0.000	0.000
326	B	329	ARG	1	0.843	0.931	30.679	0.170	0.170	0.000	0.000	0.000	0.000
327	B	330	THR	0	0.012	0.001	26.251	0.008	0.008	0.000	0.000	0.000	0.000
328	B	331	ASP	-1	-0.884	-0.947	29.395	-0.249	-0.249	0.000	0.000	0.000	0.000
329	B	332	ASP	-1	-0.823	-0.890	24.192	-0.326	-0.326	0.000	0.000	0.000	0.000
330	B	333	LEU	0	0.002	0.011	23.882	-0.010	-0.010	0.000	0.000	0.000	0.000
331	B	334	TYR	0	-0.005	-0.013	18.709	0.026	0.026	0.000	0.000	0.000	0.000
332	B	335	PHE	0	0.009	-0.007	17.107	-0.008	-0.008	0.000	0.000	0.000	0.000
333	B	336	TYR	0	0.023	0.018	7.409	0.117	0.117	0.000	0.000	0.000	0.000
334	B	337	ALA	0	0.004	0.009	13.735	-0.076	-0.076	0.000	0.000	0.000	0.000
335	B	338	VAL	0	0.010	-0.007	8.846	-0.205	-0.205	0.000	0.000	0.000	0.000
336	B	339	ASN	0	-0.026	-0.004	8.190	0.704	0.704	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:4:THR)