FMO DATABASE

FMODB ID: YNZJ2

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	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	336
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5248403.581156
FMO2-HF: Nuclear repulsion	5121469.011928
FMO2-HF: Total energy	-126934.569227
FMO2-MP2: Total energy	-127311.157988

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.
-27.247	-17.559	5.047	-6.878	-7.857	-0.026

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 : -0.010 / q_NPA : -0.008

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	-0.041	-0.025	2.420	-8.848	-4.029	0.939	-2.607	-3.152	0.021
4	B	7	GLY	0	0.040	0.012	5.382	-0.253	-0.202	-0.001	-0.002	-0.047	0.000
5	B	8	GLN	0	-0.083	-0.018	8.897	0.113	0.113	0.000	0.000	0.000	0.000
6	B	9	TRP	0	-0.004	-0.005	11.707	-0.120	-0.120	0.000	0.000	0.000	0.000
7	B	10	ILE	0	0.016	0.008	14.757	0.078	0.078	0.000	0.000	0.000	0.000
8	B	11	LYS	1	0.879	0.944	18.119	0.091	0.091	0.000	0.000	0.000	0.000
9	B	12	VAL	0	-0.021	-0.007	21.466	0.018	0.018	0.000	0.000	0.000	0.000
10	B	13	GLY	0	0.006	0.006	23.526	0.010	0.010	0.000	0.000	0.000	0.000
11	B	14	GLN	0	0.028	0.000	26.992	-0.022	-0.022	0.000	0.000	0.000	0.000
12	B	15	LYS	1	0.855	0.918	29.396	0.112	0.112	0.000	0.000	0.000	0.000
13	B	16	GLY	0	0.027	0.023	32.995	0.009	0.009	0.000	0.000	0.000	0.000
14	B	17	GLY	0	0.017	0.009	34.792	-0.009	-0.009	0.000	0.000	0.000	0.000
15	B	18	THR	0	-0.036	-0.019	37.389	0.003	0.003	0.000	0.000	0.000	0.000
16	B	19	GLY	0	0.055	0.014	34.500	-0.007	-0.007	0.000	0.000	0.000	0.000
17	B	20	PRO	0	-0.012	0.004	31.648	0.008	0.008	0.000	0.000	0.000	0.000
18	B	21	GLY	0	0.020	0.020	34.012	0.004	0.004	0.000	0.000	0.000	0.000
19	B	22	PRO	0	-0.024	-0.027	31.626	-0.012	-0.012	0.000	0.000	0.000	0.000
20	B	23	ARG	1	0.735	0.824	30.944	0.158	0.158	0.000	0.000	0.000	0.000
21	B	24	SER	0	-0.001	0.008	29.279	-0.008	-0.008	0.000	0.000	0.000	0.000
22	B	25	SER	0	-0.033	-0.053	29.250	0.003	0.003	0.000	0.000	0.000	0.000
23	B	26	HIS	0	0.026	0.011	28.012	0.008	0.008	0.000	0.000	0.000	0.000
24	B	27	GLY	0	-0.004	0.001	28.080	-0.021	-0.021	0.000	0.000	0.000	0.000
25	B	28	ILE	0	-0.006	-0.017	23.568	0.020	0.020	0.000	0.000	0.000	0.000
26	B	29	ALA	0	0.018	0.009	25.350	-0.022	-0.022	0.000	0.000	0.000	0.000
27	B	30	ALA	0	-0.003	0.005	23.302	0.029	0.029	0.000	0.000	0.000	0.000
28	B	31	VAL	0	-0.012	-0.012	25.391	-0.014	-0.014	0.000	0.000	0.000	0.000
29	B	32	GLY	0	0.012	0.017	26.261	0.024	0.024	0.000	0.000	0.000	0.000
30	B	33	ASP	-1	-0.841	-0.911	25.968	-0.228	-0.228	0.000	0.000	0.000	0.000
31	B	34	LYS	1	0.820	0.913	27.528	0.194	0.194	0.000	0.000	0.000	0.000
32	B	35	LEU	0	-0.020	0.002	24.944	-0.027	-0.027	0.000	0.000	0.000	0.000
33	B	36	TYR	0	0.040	0.016	27.862	0.023	0.023	0.000	0.000	0.000	0.000
34	B	37	SER	0	0.024	-0.008	29.252	-0.024	-0.024	0.000	0.000	0.000	0.000
35	B	38	PHE	0	-0.012	-0.011	31.217	0.016	0.016	0.000	0.000	0.000	0.000
36	B	39	GLY	0	0.060	0.036	32.721	-0.011	-0.011	0.000	0.000	0.000	0.000
37	B	40	GLY	0	-0.005	-0.003	33.359	-0.005	-0.005	0.000	0.000	0.000	0.000
38	B	41	GLU	-1	-0.786	-0.848	33.230	-0.148	-0.148	0.000	0.000	0.000	0.000
39	B	42	LEU	0	0.030	0.013	34.033	-0.005	-0.005	0.000	0.000	0.000	0.000
40	B	43	THR	0	-0.003	0.001	36.139	0.006	0.006	0.000	0.000	0.000	0.000
41	B	44	PRO	0	0.003	0.002	36.187	-0.005	-0.005	0.000	0.000	0.000	0.000
42	B	45	ASN	0	-0.014	-0.025	36.855	0.001	0.001	0.000	0.000	0.000	0.000
43	B	46	LYS	1	0.827	0.905	38.657	0.093	0.093	0.000	0.000	0.000	0.000
44	B	47	HIS	0	0.028	0.023	38.341	-0.009	-0.009	0.000	0.000	0.000	0.000
45	B	48	ILE	0	-0.020	0.004	35.636	0.007	0.007	0.000	0.000	0.000	0.000
46	B	49	ASP	-1	-0.800	-0.859	37.690	-0.131	-0.131	0.000	0.000	0.000	0.000
47	B	50	LYS	1	0.851	0.894	38.796	0.108	0.108	0.000	0.000	0.000	0.000
48	B	51	ASP	-1	-0.878	-0.928	39.133	-0.121	-0.121	0.000	0.000	0.000	0.000
49	B	52	LEU	0	-0.042	-0.014	33.736	-0.008	-0.008	0.000	0.000	0.000	0.000
50	B	53	TYR	0	-0.013	-0.023	33.629	0.005	0.005	0.000	0.000	0.000	0.000
51	B	54	VAL	0	-0.028	-0.030	32.310	-0.015	-0.015	0.000	0.000	0.000	0.000
52	B	55	PHE	0	0.003	0.013	26.409	0.016	0.016	0.000	0.000	0.000	0.000
53	B	56	ASP	-1	-0.766	-0.891	30.060	-0.179	-0.179	0.000	0.000	0.000	0.000
54	B	57	PHE	0	0.050	-0.001	23.141	0.012	0.012	0.000	0.000	0.000	0.000
55	B	58	ASN	0	-0.104	-0.057	27.703	0.014	0.014	0.000	0.000	0.000	0.000
56	B	59	THR	0	0.001	0.010	30.105	0.011	0.011	0.000	0.000	0.000	0.000
57	B	60	GLN	0	-0.014	0.002	25.384	0.028	0.028	0.000	0.000	0.000	0.000
58	B	61	THR	0	-0.059	-0.025	29.803	0.011	0.011	0.000	0.000	0.000	0.000
59	B	62	TRP	0	0.002	-0.010	29.054	-0.012	-0.012	0.000	0.000	0.000	0.000
60	B	63	SER	0	-0.057	-0.020	34.200	0.012	0.012	0.000	0.000	0.000	0.000
61	B	64	ILE	0	0.038	0.012	36.246	-0.008	-0.008	0.000	0.000	0.000	0.000
62	B	65	ALA	0	-0.010	0.014	37.250	0.006	0.006	0.000	0.000	0.000	0.000
63	B	66	GLN	0	0.021	0.007	39.152	0.003	0.003	0.000	0.000	0.000	0.000
64	B	67	PRO	0	0.015	0.014	41.884	-0.006	-0.006	0.000	0.000	0.000	0.000
65	B	68	LYS	1	0.811	0.896	43.271	0.124	0.124	0.000	0.000	0.000	0.000
66	B	69	GLY	0	0.062	0.032	43.385	-0.007	-0.007	0.000	0.000	0.000	0.000
67	B	70	ASP	-1	-0.829	-0.898	43.091	-0.121	-0.121	0.000	0.000	0.000	0.000
68	B	71	ALA	0	-0.032	-0.016	42.302	-0.008	-0.008	0.000	0.000	0.000	0.000
69	B	72	PRO	0	-0.005	0.005	38.943	0.004	0.004	0.000	0.000	0.000	0.000
70	B	73	THR	0	-0.029	-0.023	41.712	0.008	0.008	0.000	0.000	0.000	0.000
71	B	74	VAL	0	-0.023	-0.014	41.483	0.007	0.007	0.000	0.000	0.000	0.000
72	B	75	SER	0	0.012	0.021	40.304	-0.007	-0.007	0.000	0.000	0.000	0.000
73	B	76	CYS	0	-0.074	-0.032	36.517	0.003	0.003	0.000	0.000	0.000	0.000
74	B	77	LEU	0	-0.012	0.005	34.534	-0.006	-0.006	0.000	0.000	0.000	0.000
75	B	78	GLY	0	0.032	0.005	31.397	0.004	0.004	0.000	0.000	0.000	0.000
76	B	79	VAL	0	0.023	0.011	32.001	-0.006	-0.006	0.000	0.000	0.000	0.000
77	B	80	ARG	1	0.777	0.899	25.770	0.276	0.276	0.000	0.000	0.000	0.000
78	B	81	MET	0	-0.027	-0.010	27.893	0.023	0.023	0.000	0.000	0.000	0.000
79	B	82	VAL	0	0.017	0.023	25.150	-0.025	-0.025	0.000	0.000	0.000	0.000
80	B	83	ALA	0	0.028	0.002	26.163	0.029	0.029	0.000	0.000	0.000	0.000
81	B	84	VAL	0	0.018	0.020	26.549	-0.026	-0.026	0.000	0.000	0.000	0.000
82	B	85	GLY	0	0.016	0.014	28.346	0.023	0.023	0.000	0.000	0.000	0.000
83	B	86	THR	0	-0.032	-0.026	29.948	-0.011	-0.011	0.000	0.000	0.000	0.000
84	B	87	LYS	1	0.877	0.946	31.819	0.197	0.197	0.000	0.000	0.000	0.000
85	B	88	ILE	0	0.027	0.023	29.663	-0.022	-0.022	0.000	0.000	0.000	0.000
86	B	89	TYR	0	0.008	-0.012	30.417	0.025	0.025	0.000	0.000	0.000	0.000
87	B	90	ILE	0	-0.011	-0.006	30.921	-0.016	-0.016	0.000	0.000	0.000	0.000
88	B	91	PHE	0	0.032	0.006	32.113	0.009	0.009	0.000	0.000	0.000	0.000
89	B	92	GLY	0	0.021	0.026	33.211	-0.009	-0.009	0.000	0.000	0.000	0.000
90	B	93	GLY	0	-0.013	-0.010	35.226	-0.002	-0.002	0.000	0.000	0.000	0.000
91	B	94	ARG	1	0.806	0.892	35.759	0.142	0.142	0.000	0.000	0.000	0.000
92	B	95	ASP	-1	-0.665	-0.820	38.715	-0.112	-0.112	0.000	0.000	0.000	0.000
93	B	96	GLU	-1	-0.859	-0.906	41.497	-0.096	-0.096	0.000	0.000	0.000	0.000
94	B	97	ASN	0	-0.113	-0.068	42.978	0.005	0.005	0.000	0.000	0.000	0.000
95	B	98	ARG	1	0.830	0.916	41.713	0.118	0.118	0.000	0.000	0.000	0.000
96	B	99	ASN	0	-0.027	-0.010	43.827	0.001	0.001	0.000	0.000	0.000	0.000
97	B	100	PHE	0	-0.002	-0.027	37.761	-0.003	-0.003	0.000	0.000	0.000	0.000
98	B	101	GLU	-1	-0.733	-0.814	38.263	-0.133	-0.133	0.000	0.000	0.000	0.000
99	B	102	ASN	0	0.001	-0.033	39.035	-0.003	-0.003	0.000	0.000	0.000	0.000
100	B	103	PHE	0	0.021	0.007	32.758	-0.009	-0.009	0.000	0.000	0.000	0.000
101	B	104	ARG	1	0.800	0.878	36.304	0.152	0.152	0.000	0.000	0.000	0.000
102	B	105	SER	0	0.040	0.025	35.242	-0.014	-0.014	0.000	0.000	0.000	0.000
103	B	106	TYR	0	-0.022	-0.019	34.706	0.011	0.011	0.000	0.000	0.000	0.000
104	B	107	ASP	-1	-0.776	-0.851	34.923	-0.193	-0.193	0.000	0.000	0.000	0.000
105	B	108	THR	0	-0.029	-0.051	31.807	0.009	0.009	0.000	0.000	0.000	0.000
106	B	109	VAL	0	-0.039	-0.008	35.220	0.005	0.005	0.000	0.000	0.000	0.000
107	B	110	THR	0	-0.031	-0.040	37.662	0.006	0.006	0.000	0.000	0.000	0.000
108	B	111	SER	0	0.001	0.013	39.003	0.008	0.008	0.000	0.000	0.000	0.000
109	B	112	GLU	-1	-0.878	-0.918	39.867	-0.115	-0.115	0.000	0.000	0.000	0.000
110	B	113	TRP	0	0.009	-0.006	35.814	-0.012	-0.012	0.000	0.000	0.000	0.000
111	B	114	THR	0	-0.034	-0.024	39.900	0.006	0.006	0.000	0.000	0.000	0.000
112	B	115	PHE	0	-0.041	-0.025	39.918	-0.010	-0.010	0.000	0.000	0.000	0.000
113	B	116	LEU	0	0.004	0.013	36.405	0.002	0.002	0.000	0.000	0.000	0.000
114	B	117	THR	0	-0.045	-0.038	39.169	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	118	LYS	1	0.832	0.905	40.463	0.117	0.117	0.000	0.000	0.000	0.000
116	B	119	LEU	0	-0.003	0.017	37.135	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	120	ASP	-1	-0.830	-0.914	41.064	-0.129	-0.129	0.000	0.000	0.000	0.000
118	B	121	GLU	-1	-0.851	-0.892	42.975	-0.109	-0.109	0.000	0.000	0.000	0.000
119	B	122	VAL	0	0.003	-0.007	43.884	-0.004	-0.004	0.000	0.000	0.000	0.000
120	B	123	GLY	0	-0.004	0.005	43.151	0.002	0.002	0.000	0.000	0.000	0.000
121	B	124	GLY	0	-0.022	0.000	40.623	-0.005	-0.005	0.000	0.000	0.000	0.000
122	B	125	PRO	0	-0.010	0.002	36.233	0.002	0.002	0.000	0.000	0.000	0.000
123	B	126	GLU	-1	-0.846	-0.948	37.783	-0.146	-0.146	0.000	0.000	0.000	0.000
124	B	127	ALA	0	-0.001	-0.002	37.070	-0.012	-0.012	0.000	0.000	0.000	0.000
125	B	128	ARG	1	0.770	0.863	32.818	0.206	0.206	0.000	0.000	0.000	0.000
126	B	129	THR	0	-0.049	-0.017	33.702	0.001	0.001	0.000	0.000	0.000	0.000
127	B	130	PHE	0	0.048	0.012	29.422	0.001	0.001	0.000	0.000	0.000	0.000
128	B	131	HIS	0	0.015	0.015	28.918	-0.006	-0.006	0.000	0.000	0.000	0.000
129	B	132	SER	0	-0.079	-0.054	23.745	0.003	0.003	0.000	0.000	0.000	0.000
130	B	133	MET	0	-0.021	-0.014	24.781	0.025	0.025	0.000	0.000	0.000	0.000
131	B	134	ALA	0	0.013	0.015	22.254	-0.038	-0.038	0.000	0.000	0.000	0.000
132	B	135	SER	0	-0.021	-0.022	23.308	0.029	0.029	0.000	0.000	0.000	0.000
133	B	136	ASP	-1	-0.775	-0.852	23.266	-0.396	-0.396	0.000	0.000	0.000	0.000
134	B	137	GLU	-1	-0.907	-0.962	25.052	-0.354	-0.354	0.000	0.000	0.000	0.000
135	B	138	ASN	0	-0.056	-0.041	27.246	0.034	0.034	0.000	0.000	0.000	0.000
136	B	139	HIS	0	-0.047	-0.024	28.183	0.043	0.043	0.000	0.000	0.000	0.000
137	B	140	VAL	0	-0.001	0.006	28.028	-0.024	-0.024	0.000	0.000	0.000	0.000
138	B	141	TYR	0	-0.072	-0.053	25.538	0.025	0.025	0.000	0.000	0.000	0.000
139	B	142	VAL	0	-0.016	-0.015	27.707	-0.011	-0.011	0.000	0.000	0.000	0.000
140	B	143	PHE	0	0.021	0.008	25.188	0.006	0.006	0.000	0.000	0.000	0.000
141	B	144	GLY	0	0.029	0.026	27.779	-0.003	-0.003	0.000	0.000	0.000	0.000
142	B	145	GLY	0	0.006	-0.037	29.166	0.007	0.007	0.000	0.000	0.000	0.000
143	B	146	VAL	0	-0.078	-0.031	31.132	0.006	0.006	0.000	0.000	0.000	0.000
144	B	147	SER	0	-0.007	-0.014	34.398	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	148	LYS	1	0.897	0.953	37.366	0.131	0.131	0.000	0.000	0.000	0.000
146	B	149	GLY	0	0.009	-0.017	40.512	0.007	0.007	0.000	0.000	0.000	0.000
147	B	150	GLY	0	0.086	0.078	41.045	-0.004	-0.004	0.000	0.000	0.000	0.000
148	B	151	THR	0	-0.020	-0.022	44.345	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	152	MET	0	0.012	-0.011	47.220	0.002	0.002	0.000	0.000	0.000	0.000
150	B	153	ASN	0	-0.051	0.008	43.647	0.004	0.004	0.000	0.000	0.000	0.000
151	B	154	THR	0	0.020	0.001	41.731	0.000	0.000	0.000	0.000	0.000	0.000
152	B	155	PRO	0	-0.024	-0.007	39.309	-0.004	-0.004	0.000	0.000	0.000	0.000
153	B	156	THR	0	-0.012	0.001	37.237	0.000	0.000	0.000	0.000	0.000	0.000
154	B	157	ARG	1	0.901	0.948	31.147	0.173	0.173	0.000	0.000	0.000	0.000
155	B	158	PHE	0	-0.030	-0.005	31.542	0.008	0.008	0.000	0.000	0.000	0.000
156	B	159	ARG	1	0.791	0.857	29.255	0.166	0.166	0.000	0.000	0.000	0.000
157	B	160	THR	0	-0.004	0.010	29.172	-0.013	-0.013	0.000	0.000	0.000	0.000
158	B	161	ILE	0	0.000	0.000	25.165	-0.011	-0.011	0.000	0.000	0.000	0.000
159	B	162	GLU	-1	-0.785	-0.850	29.492	-0.190	-0.190	0.000	0.000	0.000	0.000
160	B	163	ALA	0	0.001	-0.023	30.277	-0.022	-0.022	0.000	0.000	0.000	0.000
161	B	164	TYR	0	0.029	0.013	31.558	0.016	0.016	0.000	0.000	0.000	0.000
162	B	165	ASN	0	0.031	0.011	32.368	-0.019	-0.019	0.000	0.000	0.000	0.000
163	B	166	ILE	0	0.013	-0.009	30.966	0.015	0.015	0.000	0.000	0.000	0.000
164	B	167	ALA	0	-0.006	0.008	34.944	0.013	0.013	0.000	0.000	0.000	0.000
165	B	168	ASP	-1	-0.849	-0.906	36.904	-0.156	-0.156	0.000	0.000	0.000	0.000
166	B	169	GLY	0	0.025	0.032	38.036	0.012	0.012	0.000	0.000	0.000	0.000
167	B	170	LYS	1	0.731	0.839	37.897	0.159	0.159	0.000	0.000	0.000	0.000
168	B	171	TRP	0	-0.015	-0.016	32.287	-0.014	-0.014	0.000	0.000	0.000	0.000
169	B	172	ALA	0	-0.015	-0.001	35.236	0.012	0.012	0.000	0.000	0.000	0.000
170	B	173	GLN	0	-0.029	-0.021	33.644	-0.007	-0.007	0.000	0.000	0.000	0.000
171	B	174	LEU	0	-0.036	-0.021	27.991	0.006	0.006	0.000	0.000	0.000	0.000
172	B	175	PRO	0	-0.043	-0.034	31.217	0.006	0.006	0.000	0.000	0.000	0.000
173	B	176	ASP	-1	-0.727	-0.835	31.230	-0.200	-0.200	0.000	0.000	0.000	0.000
174	B	177	PRO	0	-0.052	-0.007	28.420	0.008	0.008	0.000	0.000	0.000	0.000
175	B	178	GLY	0	-0.002	0.004	30.517	0.007	0.007	0.000	0.000	0.000	0.000
176	B	179	ASP	-1	-0.846	-0.945	32.016	-0.153	-0.153	0.000	0.000	0.000	0.000
177	B	180	ASN	0	-0.049	-0.013	29.504	0.009	0.009	0.000	0.000	0.000	0.000
178	B	181	PHE	0	-0.005	0.007	25.176	-0.015	-0.015	0.000	0.000	0.000	0.000
179	B	182	GLU	-1	-0.741	-0.829	25.404	-0.247	-0.247	0.000	0.000	0.000	0.000
180	B	183	LYS	1	0.869	0.939	28.649	0.148	0.148	0.000	0.000	0.000	0.000
181	B	184	ARG	1	0.838	0.905	23.051	0.322	0.322	0.000	0.000	0.000	0.000
182	B	185	GLY	0	0.002	0.014	28.350	0.005	0.005	0.000	0.000	0.000	0.000
183	B	186	GLY	0	0.011	0.001	25.958	-0.004	-0.004	0.000	0.000	0.000	0.000
184	B	187	ALA	0	0.053	0.025	22.683	-0.011	-0.011	0.000	0.000	0.000	0.000
185	B	188	GLY	0	0.028	0.036	18.809	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	189	PHE	0	-0.041	-0.034	19.808	0.022	0.022	0.000	0.000	0.000	0.000
187	B	190	ALA	0	0.033	0.015	17.272	-0.028	-0.028	0.000	0.000	0.000	0.000
188	B	191	VAL	0	0.018	0.026	19.268	0.019	0.019	0.000	0.000	0.000	0.000
189	B	192	VAL	0	-0.008	-0.015	13.560	-0.055	-0.055	0.000	0.000	0.000	0.000
190	B	193	GLN	0	-0.040	-0.036	12.191	0.105	0.105	0.000	0.000	0.000	0.000
191	B	194	GLY	0	0.010	0.012	16.976	0.035	0.035	0.000	0.000	0.000	0.000
192	B	195	LYS	1	0.879	0.953	16.956	0.665	0.665	0.000	0.000	0.000	0.000
193	B	196	ILE	0	0.002	0.001	20.076	-0.045	-0.045	0.000	0.000	0.000	0.000
194	B	197	TRP	0	0.027	0.009	15.070	0.018	0.018	0.000	0.000	0.000	0.000
195	B	198	VAL	0	-0.003	-0.004	19.462	0.012	0.012	0.000	0.000	0.000	0.000
196	B	199	VAL	0	-0.017	-0.006	15.713	-0.019	-0.019	0.000	0.000	0.000	0.000
197	B	200	TYR	0	-0.030	-0.015	15.929	-0.008	-0.008	0.000	0.000	0.000	0.000
198	B	201	GLY	0	0.008	0.001	20.653	0.014	0.014	0.000	0.000	0.000	0.000
199	B	202	PHE	0	-0.035	-0.012	23.729	0.015	0.015	0.000	0.000	0.000	0.000
200	B	203	ALA	0	0.023	0.000	27.285	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	204	THR	0	-0.057	-0.036	29.369	0.012	0.012	0.000	0.000	0.000	0.000
202	B	205	SER	0	-0.033	-0.034	32.044	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	206	ILE	0	0.015	-0.007	33.057	-0.002	-0.002	0.000	0.000	0.000	0.000
204	B	207	VAL	0	-0.077	0.004	36.124	0.007	0.007	0.000	0.000	0.000	0.000
205	B	208	PRO	0	0.034	-0.007	38.594	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	209	GLY	0	-0.030	0.011	38.697	0.005	0.005	0.000	0.000	0.000	0.000
207	B	210	GLY	0	-0.013	-0.014	38.890	-0.002	-0.002	0.000	0.000	0.000	0.000
208	B	211	LYS	1	0.810	0.887	36.179	0.110	0.110	0.000	0.000	0.000	0.000
209	B	212	ASP	-1	-0.742	-0.856	34.132	-0.113	-0.113	0.000	0.000	0.000	0.000
210	B	213	ASP	-1	-0.775	-0.873	32.376	-0.153	-0.153	0.000	0.000	0.000	0.000
211	B	214	TYR	0	-0.102	-0.073	26.810	0.012	0.012	0.000	0.000	0.000	0.000
212	B	215	GLH	0	-0.014	-0.012	23.915	-0.021	-0.021	0.000	0.000	0.000	0.000
213	B	216	SER	0	-0.034	-0.048	23.671	0.003	0.003	0.000	0.000	0.000	0.000
214	B	217	ASN	0	-0.017	-0.046	18.712	-0.006	-0.006	0.000	0.000	0.000	0.000
215	B	218	ALA	0	0.022	0.041	19.229	-0.025	-0.025	0.000	0.000	0.000	0.000
216	B	219	VAL	0	-0.009	-0.012	15.691	-0.047	-0.047	0.000	0.000	0.000	0.000
217	B	220	GLN	0	-0.007	0.001	19.017	0.009	0.009	0.000	0.000	0.000	0.000
218	B	221	PHE	0	0.014	0.005	18.236	-0.046	-0.046	0.000	0.000	0.000	0.000
219	B	222	TYR	0	0.054	0.037	21.244	0.054	0.054	0.000	0.000	0.000	0.000
220	B	223	ASP	-1	-0.783	-0.883	23.059	-0.393	-0.393	0.000	0.000	0.000	0.000
221	B	224	PRO	0	-0.017	-0.027	23.889	0.036	0.036	0.000	0.000	0.000	0.000
222	B	225	ALA	0	-0.014	0.010	25.820	0.025	0.025	0.000	0.000	0.000	0.000
223	B	226	SER	0	-0.042	-0.052	26.254	0.026	0.026	0.000	0.000	0.000	0.000
224	B	227	LYS	1	0.895	0.954	28.447	0.245	0.245	0.000	0.000	0.000	0.000
225	B	228	LYS	1	0.877	0.930	27.994	0.227	0.227	0.000	0.000	0.000	0.000
226	B	229	TRP	0	0.019	0.005	23.984	-0.030	-0.030	0.000	0.000	0.000	0.000
227	B	230	THR	0	-0.031	-0.005	21.272	0.030	0.030	0.000	0.000	0.000	0.000
228	B	231	GLU	-1	-0.822	-0.906	22.303	-0.333	-0.333	0.000	0.000	0.000	0.000
229	B	232	VAL	0	-0.053	-0.033	16.426	0.011	0.011	0.000	0.000	0.000	0.000
230	B	233	GLU	-1	-0.792	-0.876	17.686	-0.322	-0.322	0.000	0.000	0.000	0.000
231	B	234	THR	0	-0.025	-0.014	13.186	-0.039	-0.039	0.000	0.000	0.000	0.000
232	B	235	THR	0	-0.011	-0.011	11.484	0.107	0.107	0.000	0.000	0.000	0.000
233	B	236	GLY	0	0.052	0.027	8.432	-0.149	-0.149	0.000	0.000	0.000	0.000
234	B	237	ALA	0	-0.037	-0.010	7.748	0.140	0.140	0.000	0.000	0.000	0.000
235	B	238	LYS	1	0.816	0.883	9.333	0.217	0.217	0.000	0.000	0.000	0.000
236	B	239	PRO	0	0.014	0.038	11.795	0.106	0.106	0.000	0.000	0.000	0.000
237	B	240	SER	0	0.022	0.013	14.346	0.008	0.008	0.000	0.000	0.000	0.000
238	B	241	ALA	0	0.020	0.006	18.113	-0.039	-0.039	0.000	0.000	0.000	0.000
239	B	242	ARG	1	0.847	0.912	17.355	0.380	0.380	0.000	0.000	0.000	0.000
240	B	243	SER	0	-0.008	-0.005	21.597	-0.027	-0.027	0.000	0.000	0.000	0.000
241	B	244	VAL	0	-0.021	-0.023	22.921	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	245	PHE	0	0.034	0.027	17.732	0.018	0.018	0.000	0.000	0.000	0.000
243	B	246	ALA	0	-0.006	0.015	18.408	-0.008	-0.008	0.000	0.000	0.000	0.000
244	B	247	HIS	0	-0.043	-0.039	16.389	-0.057	-0.057	0.000	0.000	0.000	0.000
245	B	248	ALA	0	-0.006	0.011	15.413	0.076	0.076	0.000	0.000	0.000	0.000
246	B	249	VAL	0	0.013	0.009	13.766	-0.111	-0.111	0.000	0.000	0.000	0.000
247	B	250	VAL	0	-0.007	-0.003	10.703	0.113	0.113	0.000	0.000	0.000	0.000
248	B	251	GLY	0	0.017	0.009	10.639	-0.347	-0.347	0.000	0.000	0.000	0.000
249	B	252	LYS	1	0.818	0.891	6.000	2.925	2.925	0.000	0.000	0.000	0.000
250	B	253	TYR	0	-0.018	-0.005	2.814	-0.563	0.135	0.095	-0.308	-0.485	-0.001
251	B	254	ILE	0	0.005	0.008	9.499	0.274	0.274	0.000	0.000	0.000	0.000
252	B	255	ILE	0	-0.010	-0.002	9.528	-0.106	-0.106	0.000	0.000	0.000	0.000
253	B	256	ILE	0	-0.014	-0.020	11.737	0.198	0.198	0.000	0.000	0.000	0.000
254	B	257	PHE	0	0.026	-0.012	13.383	-0.053	-0.053	0.000	0.000	0.000	0.000
255	B	258	ALA	0	-0.015	0.003	15.901	0.040	0.040	0.000	0.000	0.000	0.000
256	B	259	GLY	0	-0.005	-0.003	18.794	-0.033	-0.033	0.000	0.000	0.000	0.000
257	B	260	GLU	-1	-0.858	-0.918	21.561	-0.166	-0.166	0.000	0.000	0.000	0.000
258	B	261	VAL	0	0.012	-0.008	20.584	-0.015	-0.015	0.000	0.000	0.000	0.000
259	B	262	TRP	0	-0.016	-0.015	23.228	0.008	0.008	0.000	0.000	0.000	0.000
260	B	263	PRO	0	0.023	0.035	26.972	0.001	0.001	0.000	0.000	0.000	0.000
261	B	264	ASP	-1	-0.780	-0.896	29.977	-0.093	-0.093	0.000	0.000	0.000	0.000
262	B	265	LEU	0	-0.004	-0.003	32.881	-0.002	-0.002	0.000	0.000	0.000	0.000
263	B	266	ASN	0	-0.080	-0.039	36.259	0.007	0.007	0.000	0.000	0.000	0.000
264	B	267	GLY	0	0.014	0.003	34.264	-0.002	-0.002	0.000	0.000	0.000	0.000
265	B	268	HIS	0	-0.031	-0.030	32.765	0.002	0.002	0.000	0.000	0.000	0.000
266	B	269	TYR	0	0.002	-0.001	34.578	-0.003	-0.003	0.000	0.000	0.000	0.000
267	B	270	GLY	0	0.031	0.045	35.114	0.007	0.007	0.000	0.000	0.000	0.000
268	B	271	PRO	0	-0.019	-0.001	30.704	-0.012	-0.012	0.000	0.000	0.000	0.000
269	B	272	GLY	0	0.051	0.019	29.550	-0.015	-0.015	0.000	0.000	0.000	0.000
270	B	273	THR	0	-0.055	-0.023	24.951	0.012	0.012	0.000	0.000	0.000	0.000
271	B	274	LEU	0	-0.048	-0.003	24.398	-0.022	-0.022	0.000	0.000	0.000	0.000
272	B	275	SER	0	0.027	0.014	18.958	0.001	0.001	0.000	0.000	0.000	0.000
273	B	276	ASN	0	-0.029	-0.030	19.016	-0.027	-0.027	0.000	0.000	0.000	0.000
274	B	277	GLU	-1	-0.779	-0.845	14.190	-0.210	-0.210	0.000	0.000	0.000	0.000
275	B	278	GLY	0	0.013	0.000	12.364	-0.008	-0.008	0.000	0.000	0.000	0.000
276	B	279	TYR	0	-0.075	-0.058	9.625	0.034	0.034	0.000	0.000	0.000	0.000
277	B	280	ALA	0	0.015	0.006	6.930	0.031	0.031	0.000	0.000	0.000	0.000
278	B	281	LEU	0	0.003	0.018	7.941	-0.150	-0.150	0.000	0.000	0.000	0.000
279	B	282	ASP	-1	-0.717	-0.837	6.034	-2.678	-2.678	0.000	0.000	0.000	0.000
280	B	283	THR	0	-0.064	-0.063	8.108	0.411	0.411	0.000	0.000	0.000	0.000
281	B	284	GLU	-1	-0.872	-0.913	9.330	-1.274	-1.274	0.000	0.000	0.000	0.000
282	B	285	THR	0	-0.078	-0.064	7.709	0.224	0.224	0.000	0.000	0.000	0.000
283	B	286	LEU	0	-0.006	0.002	10.340	0.178	0.178	0.000	0.000	0.000	0.000
284	B	287	VAL	0	-0.016	0.004	6.122	0.201	0.201	0.000	0.000	0.000	0.000
285	B	288	TRP	0	0.012	0.002	7.663	-0.526	-0.526	0.000	0.000	0.000	0.000
286	B	289	GLU	-1	-0.809	-0.899	2.550	-17.829	-13.709	4.014	-3.961	-4.173	-0.046
287	B	290	LYS	1	0.856	0.918	5.716	0.404	0.404	0.000	0.000	0.000	0.000
288	B	291	LEU	0	-0.027	-0.005	6.676	-0.026	-0.026	0.000	0.000	0.000	0.000
289	B	292	GLY	0	0.013	0.006	7.912	0.282	0.282	0.000	0.000	0.000	0.000
290	B	293	GLU	-1	-0.945	-0.984	9.365	0.083	0.083	0.000	0.000	0.000	0.000
291	B	294	GLU	-1	-0.880	-0.941	12.006	0.100	0.100	0.000	0.000	0.000	0.000
292	B	295	GLY	0	0.071	0.040	13.642	-0.096	-0.096	0.000	0.000	0.000	0.000
293	B	296	ALA	0	-0.048	-0.023	14.618	-0.042	-0.042	0.000	0.000	0.000	0.000
294	B	297	PRO	0	-0.050	-0.017	16.527	0.044	0.044	0.000	0.000	0.000	0.000
295	B	298	ALA	0	0.026	0.011	19.963	-0.015	-0.015	0.000	0.000	0.000	0.000
296	B	299	ILE	0	-0.007	0.001	20.885	0.003	0.003	0.000	0.000	0.000	0.000
297	B	300	PRO	0	-0.026	-0.019	22.030	-0.023	-0.023	0.000	0.000	0.000	0.000
298	B	301	ARG	1	0.881	0.921	21.059	0.215	0.215	0.000	0.000	0.000	0.000
299	B	302	GLY	0	0.057	0.021	22.910	-0.021	-0.021	0.000	0.000	0.000	0.000
300	B	303	TRP	0	-0.049	-0.027	24.438	0.017	0.017	0.000	0.000	0.000	0.000
301	B	304	THR	0	0.024	-0.001	22.477	0.012	0.012	0.000	0.000	0.000	0.000
302	B	305	ALA	0	0.003	0.029	25.191	-0.007	-0.007	0.000	0.000	0.000	0.000
303	B	306	TYR	0	-0.018	-0.030	20.295	0.002	0.002	0.000	0.000	0.000	0.000
304	B	307	THR	0	0.013	0.001	20.803	0.028	0.028	0.000	0.000	0.000	0.000
305	B	308	ALA	0	0.033	0.020	17.884	-0.042	-0.042	0.000	0.000	0.000	0.000
306	B	309	ALA	0	-0.023	-0.003	18.177	0.078	0.078	0.000	0.000	0.000	0.000
307	B	310	THR	0	0.012	-0.016	18.091	-0.075	-0.075	0.000	0.000	0.000	0.000
308	B	311	VAL	0	-0.009	0.003	19.031	0.048	0.048	0.000	0.000	0.000	0.000
309	B	312	ASP	-1	-0.909	-0.955	19.184	-0.228	-0.228	0.000	0.000	0.000	0.000
310	B	313	GLY	0	-0.021	-0.002	19.813	0.023	0.023	0.000	0.000	0.000	0.000
311	B	314	LYS	1	0.883	0.945	13.055	0.280	0.280	0.000	0.000	0.000	0.000
312	B	315	ASN	0	0.062	0.032	14.308	0.116	0.116	0.000	0.000	0.000	0.000
313	B	316	GLY	0	0.035	0.007	13.595	-0.082	-0.082	0.000	0.000	0.000	0.000
314	B	317	LEU	0	-0.052	-0.008	14.156	0.051	0.051	0.000	0.000	0.000	0.000
315	B	318	LEU	0	-0.017	0.011	15.856	0.051	0.051	0.000	0.000	0.000	0.000
316	B	319	MET	0	-0.006	-0.008	18.809	-0.011	-0.011	0.000	0.000	0.000	0.000
317	B	320	HIS	0	0.022	0.006	21.029	0.018	0.018	0.000	0.000	0.000	0.000
318	B	321	GLY	0	0.024	0.025	24.650	-0.004	-0.004	0.000	0.000	0.000	0.000
319	B	322	GLY	0	-0.011	-0.028	25.061	-0.020	-0.020	0.000	0.000	0.000	0.000
320	B	323	LYS	1	0.787	0.907	27.043	0.178	0.178	0.000	0.000	0.000	0.000
321	B	324	LEU	0	0.045	0.014	26.424	-0.015	-0.015	0.000	0.000	0.000	0.000
322	B	325	PRO	0	0.001	-0.016	26.763	0.005	0.005	0.000	0.000	0.000	0.000
323	B	326	THR	0	-0.026	-0.047	29.568	0.002	0.002	0.000	0.000	0.000	0.000
324	B	327	ASN	0	-0.058	-0.040	31.926	-0.004	-0.004	0.000	0.000	0.000	0.000
325	B	328	GLU	-1	-0.854	-0.874	32.319	-0.085	-0.085	0.000	0.000	0.000	0.000
326	B	329	ARG	1	0.795	0.877	30.736	0.129	0.129	0.000	0.000	0.000	0.000
327	B	330	THR	0	-0.007	-0.005	26.463	0.013	0.013	0.000	0.000	0.000	0.000
328	B	331	ASP	-1	-0.871	-0.942	29.404	-0.140	-0.140	0.000	0.000	0.000	0.000
329	B	332	ASP	-1	-0.803	-0.885	23.940	-0.158	-0.158	0.000	0.000	0.000	0.000
330	B	333	LEU	0	-0.002	0.028	23.870	-0.025	-0.025	0.000	0.000	0.000	0.000
331	B	334	TYR	0	-0.002	-0.018	18.414	0.026	0.026	0.000	0.000	0.000	0.000
332	B	335	PHE	0	0.007	0.003	16.941	-0.040	-0.040	0.000	0.000	0.000	0.000
333	B	336	TYR	0	-0.017	-0.015	7.817	-0.139	-0.139	0.000	0.000	0.000	0.000
334	B	337	ALA	0	0.014	0.014	13.112	-0.142	-0.142	0.000	0.000	0.000	0.000
335	B	338	VAL	0	-0.014	-0.016	8.574	0.019	0.019	0.000	0.000	0.000	0.000
336	B	339	ASN	0	-0.023	-0.008	8.522	0.117	0.117	0.000	0.000	0.000	0.000

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