FMO DATABASE

FMODB ID: 1675Z

Calculation Name: 4U9Q-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U9Q

Chain ID: B

ChEMBL ID:

UniProt ID: Q9KPS1

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	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	303
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4255565.108221
FMO2-HF: Nuclear repulsion	4141841.149053
FMO2-HF: Total energy	-113723.959168
FMO2-MP2: Total energy	-114059.331646

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:15:GLY)

Summations of interaction energy for fragment #1(B:15:GLY)

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.
-2.066	1.81	2.792	-1.931	-4.736	0.001

Interaction energy analysis for fragmet #1(B:15:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / 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	17	PRO	0	0.013	0.021	3.801	-0.886	0.030	-0.007	-0.382	-0.527	0.002
4	B	18	SER	0	-0.026	-0.014	6.365	0.640	0.640	0.000	0.000	0.000	0.000
5	B	19	GLN	0	0.047	0.027	9.319	0.006	0.006	0.000	0.000	0.000	0.000
6	B	20	VAL	0	0.002	-0.019	12.255	0.134	0.134	0.000	0.000	0.000	0.000
7	B	21	ILE	0	-0.024	0.002	13.417	-0.098	-0.098	0.000	0.000	0.000	0.000
8	B	22	SER	0	-0.048	-0.009	14.251	0.038	0.038	0.000	0.000	0.000	0.000
9	B	23	ASP	-1	-0.842	-0.937	16.623	-0.335	-0.335	0.000	0.000	0.000	0.000
10	B	24	GLY	0	-0.021	-0.006	15.923	-0.052	-0.052	0.000	0.000	0.000	0.000
11	B	25	LYS	1	0.874	0.956	15.219	0.483	0.483	0.000	0.000	0.000	0.000
12	B	26	ALA	0	0.020	0.008	18.322	0.008	0.008	0.000	0.000	0.000	0.000
13	B	27	ILE	0	-0.049	-0.013	18.639	0.000	0.000	0.000	0.000	0.000	0.000
14	B	28	LYS	1	0.980	0.972	22.591	0.187	0.187	0.000	0.000	0.000	0.000
15	B	29	LYS	1	0.915	0.976	23.511	0.179	0.179	0.000	0.000	0.000	0.000
16	B	30	VAL	0	-0.003	0.002	23.490	-0.022	-0.022	0.000	0.000	0.000	0.000
17	B	31	ALA	0	-0.013	-0.012	24.020	0.017	0.017	0.000	0.000	0.000	0.000
18	B	32	LEU	0	-0.002	0.030	24.247	-0.010	-0.010	0.000	0.000	0.000	0.000
19	B	33	LEU	0	0.034	0.006	21.501	0.010	0.010	0.000	0.000	0.000	0.000
20	B	34	GLY	0	0.003	-0.002	25.538	0.003	0.003	0.000	0.000	0.000	0.000
21	B	35	GLU	-1	-0.882	-0.953	25.711	-0.045	-0.045	0.000	0.000	0.000	0.000
22	B	36	GLU	-1	-0.871	-0.916	21.754	-0.117	-0.117	0.000	0.000	0.000	0.000
23	B	37	TYR	0	0.001	0.011	24.732	0.002	0.002	0.000	0.000	0.000	0.000
24	B	38	VAL	0	0.032	0.001	27.249	0.006	0.006	0.000	0.000	0.000	0.000
25	B	39	GLY	0	-0.078	-0.042	29.476	0.000	0.000	0.000	0.000	0.000	0.000
26	B	40	MET	0	0.009	0.057	30.855	0.002	0.002	0.000	0.000	0.000	0.000
27	B	41	ARG	1	0.795	0.876	32.970	0.027	0.027	0.000	0.000	0.000	0.000
28	B	42	PRO	0	0.066	0.040	33.963	0.001	0.001	0.000	0.000	0.000	0.000
29	B	43	THR	0	-0.046	-0.026	36.147	0.004	0.004	0.000	0.000	0.000	0.000
30	B	44	MET	0	-0.074	-0.037	34.380	-0.002	-0.002	0.000	0.000	0.000	0.000
31	B	45	HIS	0	-0.030	-0.027	37.916	0.002	0.002	0.000	0.000	0.000	0.000
32	B	46	VAL	0	0.012	0.032	35.366	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	47	ARG	1	0.891	0.931	38.539	0.053	0.053	0.000	0.000	0.000	0.000
34	B	48	VAL	0	-0.004	-0.021	35.962	-0.002	-0.002	0.000	0.000	0.000	0.000
35	B	49	GLY	0	-0.028	-0.009	37.276	-0.002	-0.002	0.000	0.000	0.000	0.000
36	B	50	ASP	-1	-0.845	-0.908	38.575	-0.060	-0.060	0.000	0.000	0.000	0.000
37	B	51	GLU	-1	-0.926	-0.970	37.340	-0.078	-0.078	0.000	0.000	0.000	0.000
38	B	52	VAL	0	-0.078	-0.045	33.659	0.004	0.004	0.000	0.000	0.000	0.000
39	B	53	LYS	1	1.009	1.015	35.663	0.067	0.067	0.000	0.000	0.000	0.000
40	B	54	LYS	1	0.931	0.971	30.134	0.130	0.130	0.000	0.000	0.000	0.000
41	B	55	ALA	0	-0.011	-0.022	32.441	0.005	0.005	0.000	0.000	0.000	0.000
42	B	56	GLN	0	0.050	0.047	33.961	0.004	0.004	0.000	0.000	0.000	0.000
43	B	57	ILE	0	-0.014	-0.015	34.765	-0.005	-0.005	0.000	0.000	0.000	0.000
44	B	58	LEU	0	0.012	0.008	30.943	0.001	0.001	0.000	0.000	0.000	0.000
45	B	59	PHE	0	-0.014	-0.032	30.168	0.005	0.005	0.000	0.000	0.000	0.000
46	B	60	GLU	-1	-0.811	-0.890	35.394	-0.047	-0.047	0.000	0.000	0.000	0.000
47	B	61	ASP	-1	-0.778	-0.917	34.915	-0.038	-0.038	0.000	0.000	0.000	0.000
48	B	62	LYS	1	0.881	0.939	36.906	0.032	0.032	0.000	0.000	0.000	0.000
49	B	63	LYS	1	0.866	0.921	37.310	0.023	0.023	0.000	0.000	0.000	0.000
50	B	64	ASN	0	-0.009	0.013	34.700	0.004	0.004	0.000	0.000	0.000	0.000
51	B	65	PRO	0	0.048	0.016	38.334	-0.004	-0.004	0.000	0.000	0.000	0.000
52	B	66	GLY	0	0.069	0.035	40.502	0.000	0.000	0.000	0.000	0.000	0.000
53	B	67	VAL	0	-0.018	-0.008	33.691	-0.004	-0.004	0.000	0.000	0.000	0.000
54	B	68	LYS	1	0.919	0.965	35.758	0.051	0.051	0.000	0.000	0.000	0.000
55	B	69	PHE	0	-0.030	-0.020	29.647	-0.003	-0.003	0.000	0.000	0.000	0.000
56	B	70	THR	0	0.005	-0.014	31.584	0.000	0.000	0.000	0.000	0.000	0.000
57	B	71	SER	0	0.011	-0.007	30.226	-0.010	-0.010	0.000	0.000	0.000	0.000
58	B	72	PRO	0	0.001	-0.005	25.880	0.002	0.002	0.000	0.000	0.000	0.000
59	B	73	VAL	0	-0.020	-0.021	26.983	-0.008	-0.008	0.000	0.000	0.000	0.000
60	B	74	SER	0	0.032	0.042	29.873	0.010	0.010	0.000	0.000	0.000	0.000
61	B	75	GLY	0	0.048	0.020	31.957	-0.009	-0.009	0.000	0.000	0.000	0.000
62	B	76	LYS	1	0.935	0.989	33.363	0.084	0.084	0.000	0.000	0.000	0.000
63	B	77	VAL	0	-0.032	-0.005	32.883	-0.007	-0.007	0.000	0.000	0.000	0.000
64	B	78	VAL	0	0.019	0.008	30.361	0.004	0.004	0.000	0.000	0.000	0.000
65	B	79	GLU	-1	-0.915	-0.963	28.664	-0.098	-0.098	0.000	0.000	0.000	0.000
66	B	80	ILE	0	-0.041	-0.017	31.596	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	81	ASN	0	-0.034	-0.007	27.800	0.012	0.012	0.000	0.000	0.000	0.000
68	B	82	ARG	1	0.882	0.922	30.963	0.049	0.049	0.000	0.000	0.000	0.000
69	B	83	GLY	0	0.049	0.042	30.921	0.000	0.000	0.000	0.000	0.000	0.000
70	B	84	ALA	0	0.043	0.012	31.790	0.002	0.002	0.000	0.000	0.000	0.000
71	B	85	LYS	1	0.956	0.960	34.040	0.010	0.010	0.000	0.000	0.000	0.000
72	B	86	ARG	1	0.963	0.987	35.765	0.035	0.035	0.000	0.000	0.000	0.000
73	B	87	VAL	0	0.006	0.027	30.658	-0.003	-0.003	0.000	0.000	0.000	0.000
74	B	88	LEU	0	-0.002	-0.009	30.444	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	89	GLN	0	-0.004	-0.011	27.001	-0.003	-0.003	0.000	0.000	0.000	0.000
76	B	90	SER	0	-0.005	-0.009	25.684	-0.003	-0.003	0.000	0.000	0.000	0.000
77	B	91	VAL	0	-0.018	-0.001	27.731	0.008	0.008	0.000	0.000	0.000	0.000
78	B	92	VAL	0	-0.015	-0.005	26.514	-0.009	-0.009	0.000	0.000	0.000	0.000
79	B	93	ILE	0	0.009	-0.005	28.105	0.010	0.010	0.000	0.000	0.000	0.000
80	B	94	GLU	-1	-0.964	-0.988	28.253	-0.125	-0.125	0.000	0.000	0.000	0.000
81	B	95	VAL	0	-0.027	-0.023	26.821	0.007	0.007	0.000	0.000	0.000	0.000
82	B	96	ALA	0	-0.005	-0.017	30.008	0.002	0.002	0.000	0.000	0.000	0.000
83	B	97	GLY	0	0.016	0.020	33.357	0.004	0.004	0.000	0.000	0.000	0.000
84	B	98	ASP	-1	-0.942	-0.979	33.281	-0.116	-0.116	0.000	0.000	0.000	0.000
85	B	99	ASP	-1	-0.877	-0.920	34.703	-0.082	-0.082	0.000	0.000	0.000	0.000
86	B	100	GLN	0	-0.023	-0.049	34.866	-0.009	-0.009	0.000	0.000	0.000	0.000
87	B	101	VAL	0	-0.057	-0.023	36.709	0.005	0.005	0.000	0.000	0.000	0.000
88	B	102	THR	0	-0.039	-0.012	37.058	-0.004	-0.004	0.000	0.000	0.000	0.000
89	B	103	PHE	0	-0.051	-0.045	35.769	0.003	0.003	0.000	0.000	0.000	0.000
90	B	104	ASP	-1	-0.897	-0.935	40.119	-0.058	-0.058	0.000	0.000	0.000	0.000
91	B	105	LYS	1	0.921	0.969	39.666	0.073	0.073	0.000	0.000	0.000	0.000
92	B	106	PHE	0	-0.045	-0.031	39.839	0.005	0.005	0.000	0.000	0.000	0.000
93	B	107	GLU	-1	-0.890	-0.942	40.004	-0.070	-0.070	0.000	0.000	0.000	0.000
94	B	108	ALA	0	0.061	0.011	37.833	0.002	0.002	0.000	0.000	0.000	0.000
95	B	109	ASN	0	-0.076	-0.041	39.226	0.002	0.002	0.000	0.000	0.000	0.000
96	B	110	GLN	0	0.052	0.016	42.094	0.002	0.002	0.000	0.000	0.000	0.000
97	B	111	LEU	0	-0.016	0.001	36.322	0.002	0.002	0.000	0.000	0.000	0.000
98	B	112	ALA	0	0.010	0.008	39.851	0.001	0.001	0.000	0.000	0.000	0.000
99	B	113	SER	0	-0.033	-0.009	40.770	0.003	0.003	0.000	0.000	0.000	0.000
100	B	114	LEU	0	-0.043	0.000	39.902	0.002	0.002	0.000	0.000	0.000	0.000
101	B	115	ASN	0	0.012	-0.005	43.439	0.002	0.002	0.000	0.000	0.000	0.000
102	B	116	ARG	1	0.991	1.000	41.156	0.031	0.031	0.000	0.000	0.000	0.000
103	B	117	ASP	-1	-0.885	-0.958	41.624	-0.036	-0.036	0.000	0.000	0.000	0.000
104	B	118	ALA	0	-0.032	-0.013	43.152	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	119	ILE	0	0.006	0.010	37.378	-0.003	-0.003	0.000	0.000	0.000	0.000
106	B	120	LYS	1	0.867	0.942	38.209	0.034	0.034	0.000	0.000	0.000	0.000
107	B	121	THR	0	0.003	0.005	38.612	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	122	GLN	0	0.039	0.018	37.324	0.002	0.002	0.000	0.000	0.000	0.000
109	B	123	LEU	0	-0.015	-0.010	32.892	-0.005	-0.005	0.000	0.000	0.000	0.000
110	B	124	VAL	0	-0.047	-0.031	34.606	-0.004	-0.004	0.000	0.000	0.000	0.000
111	B	125	GLU	-1	-0.929	-0.965	36.158	-0.059	-0.059	0.000	0.000	0.000	0.000
112	B	126	SER	0	0.015	0.021	33.920	-0.005	-0.005	0.000	0.000	0.000	0.000
113	B	127	GLY	0	-0.002	0.022	32.381	-0.007	-0.007	0.000	0.000	0.000	0.000
114	B	128	LEU	0	-0.036	-0.014	28.005	-0.004	-0.004	0.000	0.000	0.000	0.000
115	B	129	TRP	0	0.016	0.004	30.301	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	130	THR	0	-0.058	-0.031	28.800	0.001	0.001	0.000	0.000	0.000	0.000
117	B	131	ALA	0	-0.013	0.004	26.389	-0.002	-0.002	0.000	0.000	0.000	0.000
118	B	132	PHE	0	-0.011	0.005	26.650	0.001	0.001	0.000	0.000	0.000	0.000
119	B	133	ARG	1	0.918	0.958	21.606	0.070	0.070	0.000	0.000	0.000	0.000
120	B	134	THR	0	0.003	-0.008	28.861	0.001	0.001	0.000	0.000	0.000	0.000
121	B	135	ARG	1	0.929	0.977	24.946	0.018	0.018	0.000	0.000	0.000	0.000
122	B	136	PRO	0	0.072	0.036	30.443	0.001	0.001	0.000	0.000	0.000	0.000
123	B	137	PHE	0	0.010	-0.015	31.019	-0.005	-0.005	0.000	0.000	0.000	0.000
124	B	138	SER	0	-0.043	-0.030	26.277	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	139	LYS	1	0.923	0.975	28.282	0.014	0.014	0.000	0.000	0.000	0.000
126	B	140	VAL	0	0.052	0.050	29.848	0.000	0.000	0.000	0.000	0.000	0.000
127	B	141	PRO	0	0.000	0.014	31.806	0.005	0.005	0.000	0.000	0.000	0.000
128	B	142	ALA	0	0.079	0.044	34.876	-0.003	-0.003	0.000	0.000	0.000	0.000
129	B	143	ILE	0	0.029	0.027	37.874	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	144	ASP	-1	-0.901	-0.951	39.671	-0.027	-0.027	0.000	0.000	0.000	0.000
131	B	145	SER	0	-0.065	-0.030	38.695	0.002	0.002	0.000	0.000	0.000	0.000
132	B	146	THR	0	-0.027	-0.045	39.475	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	147	SER	0	0.035	0.014	34.892	0.003	0.003	0.000	0.000	0.000	0.000
134	B	148	GLU	-1	-0.863	-0.907	38.011	-0.014	-0.014	0.000	0.000	0.000	0.000
135	B	149	ALA	0	-0.012	-0.017	34.001	0.000	0.000	0.000	0.000	0.000	0.000
136	B	150	ILE	0	0.020	0.017	30.752	0.000	0.000	0.000	0.000	0.000	0.000
137	B	151	PHE	0	-0.049	-0.042	27.566	0.000	0.000	0.000	0.000	0.000	0.000
138	B	152	VAL	0	0.062	0.018	25.360	-0.005	-0.005	0.000	0.000	0.000	0.000
139	B	153	THR	0	-0.054	-0.026	21.254	0.007	0.007	0.000	0.000	0.000	0.000
140	B	154	ALA	0	0.030	0.008	21.396	-0.022	-0.022	0.000	0.000	0.000	0.000
141	B	155	MET	0	-0.060	-0.024	18.658	-0.003	-0.003	0.000	0.000	0.000	0.000
142	B	156	ASP	-1	-0.846	-0.942	13.943	-0.175	-0.175	0.000	0.000	0.000	0.000
143	B	157	THR	0	-0.025	-0.019	14.990	0.016	0.016	0.000	0.000	0.000	0.000
144	B	158	ASN	0	-0.033	-0.007	10.316	0.149	0.149	0.000	0.000	0.000	0.000
145	B	159	PRO	0	0.052	0.021	7.843	-0.125	-0.125	0.000	0.000	0.000	0.000
146	B	160	LEU	0	-0.005	-0.014	3.047	-0.860	-0.165	0.101	-0.319	-0.477	0.001
147	B	161	ALA	0	0.018	0.091	6.523	-0.269	-0.269	0.000	0.000	0.000	0.000
148	B	162	ALA	0	0.034	0.005	10.140	-0.085	-0.085	0.000	0.000	0.000	0.000
149	B	163	GLU	-1	-0.942	-0.977	12.359	-0.212	-0.212	0.000	0.000	0.000	0.000
150	B	164	PRO	0	-0.018	-0.012	15.004	-0.003	-0.003	0.000	0.000	0.000	0.000
151	B	165	THR	0	0.028	0.015	18.205	0.008	0.008	0.000	0.000	0.000	0.000
152	B	166	VAL	0	0.031	0.031	15.787	0.021	0.021	0.000	0.000	0.000	0.000
153	B	167	VAL	0	-0.002	0.004	16.981	0.006	0.006	0.000	0.000	0.000	0.000
154	B	168	ILE	0	-0.020	-0.026	19.632	0.019	0.019	0.000	0.000	0.000	0.000
155	B	169	ASN	0	-0.080	-0.063	21.893	0.025	0.025	0.000	0.000	0.000	0.000
156	B	170	GLU	-1	-0.805	-0.861	20.948	-0.287	-0.287	0.000	0.000	0.000	0.000
157	B	171	GLN	0	-0.011	0.001	24.472	0.025	0.025	0.000	0.000	0.000	0.000
158	B	172	SER	0	0.011	-0.001	26.466	0.010	0.010	0.000	0.000	0.000	0.000
159	B	173	GLU	-1	-0.893	-0.943	28.505	-0.093	-0.093	0.000	0.000	0.000	0.000
160	B	174	ALA	0	0.028	0.019	28.400	0.006	0.006	0.000	0.000	0.000	0.000
161	B	175	PHE	0	-0.007	-0.013	25.470	0.005	0.005	0.000	0.000	0.000	0.000
162	B	176	VAL	0	-0.008	-0.015	28.499	0.007	0.007	0.000	0.000	0.000	0.000
163	B	177	ALA	0	0.074	0.042	31.744	0.006	0.006	0.000	0.000	0.000	0.000
164	B	178	GLY	0	0.040	0.010	30.685	0.005	0.005	0.000	0.000	0.000	0.000
165	B	179	LEU	0	-0.079	-0.046	28.970	0.007	0.007	0.000	0.000	0.000	0.000
166	B	180	ASP	-1	-0.837	-0.906	32.389	-0.058	-0.058	0.000	0.000	0.000	0.000
167	B	181	VAL	0	0.012	0.033	34.385	0.005	0.005	0.000	0.000	0.000	0.000
168	B	182	LEU	0	-0.057	-0.044	30.012	0.005	0.005	0.000	0.000	0.000	0.000
169	B	183	SER	0	-0.082	-0.053	34.727	0.006	0.006	0.000	0.000	0.000	0.000
170	B	184	ALA	0	0.085	0.054	37.305	0.004	0.004	0.000	0.000	0.000	0.000
171	B	185	LEU	0	-0.065	-0.022	34.602	0.003	0.003	0.000	0.000	0.000	0.000
172	B	186	THR	0	-0.054	-0.026	36.298	0.004	0.004	0.000	0.000	0.000	0.000
173	B	187	THR	0	-0.047	-0.040	38.203	0.001	0.001	0.000	0.000	0.000	0.000
174	B	188	GLY	0	0.016	0.011	39.489	0.003	0.003	0.000	0.000	0.000	0.000
175	B	189	LYS	1	0.850	0.922	36.554	0.015	0.015	0.000	0.000	0.000	0.000
176	B	190	VAL	0	0.004	0.009	31.383	0.000	0.000	0.000	0.000	0.000	0.000
177	B	191	TYR	0	-0.023	-0.013	30.554	0.003	0.003	0.000	0.000	0.000	0.000
178	B	192	VAL	0	0.048	0.024	26.393	-0.004	-0.004	0.000	0.000	0.000	0.000
179	B	193	CYS	0	-0.072	-0.034	24.419	0.008	0.008	0.000	0.000	0.000	0.000
180	B	194	LYS	1	0.900	0.943	22.713	0.049	0.049	0.000	0.000	0.000	0.000
181	B	195	LYS	1	1.019	1.014	15.991	0.046	0.046	0.000	0.000	0.000	0.000
182	B	196	GLY	0	0.038	0.009	22.350	-0.006	-0.006	0.000	0.000	0.000	0.000
183	B	197	THR	0	0.005	0.009	20.238	0.009	0.009	0.000	0.000	0.000	0.000
184	B	198	SER	0	-0.004	0.016	23.319	0.001	0.001	0.000	0.000	0.000	0.000
185	B	199	LEU	0	0.015	-0.006	22.835	-0.017	-0.017	0.000	0.000	0.000	0.000
186	B	200	PRO	0	0.020	0.019	26.631	0.010	0.010	0.000	0.000	0.000	0.000
187	B	201	ARG	1	0.906	0.955	29.600	0.048	0.048	0.000	0.000	0.000	0.000
188	B	202	SER	0	0.000	-0.008	32.318	0.002	0.002	0.000	0.000	0.000	0.000
189	B	203	GLN	0	-0.019	-0.020	34.605	0.007	0.007	0.000	0.000	0.000	0.000
190	B	204	GLN	0	0.027	0.022	37.530	0.007	0.007	0.000	0.000	0.000	0.000
191	B	205	PRO	0	0.024	0.010	38.130	0.000	0.000	0.000	0.000	0.000	0.000
192	B	206	ASN	0	-0.062	-0.026	38.923	0.001	0.001	0.000	0.000	0.000	0.000
193	B	207	VAL	0	0.051	0.032	32.927	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	208	GLU	-1	-0.862	-0.931	33.907	-0.018	-0.018	0.000	0.000	0.000	0.000
195	B	209	GLU	-1	-0.901	-0.956	29.405	-0.061	-0.061	0.000	0.000	0.000	0.000
196	B	210	HIS	1	0.794	0.897	28.684	0.024	0.024	0.000	0.000	0.000	0.000
197	B	211	VAL	0	0.036	0.016	25.487	-0.005	-0.005	0.000	0.000	0.000	0.000
198	B	212	PHE	0	-0.024	-0.019	22.932	0.008	0.008	0.000	0.000	0.000	0.000
199	B	213	ASP	-1	-0.845	-0.913	22.219	0.066	0.066	0.000	0.000	0.000	0.000
200	B	214	GLY	0	0.030	0.047	19.149	0.013	0.013	0.000	0.000	0.000	0.000
201	B	215	PRO	0	-0.110	-0.073	14.211	-0.042	-0.042	0.000	0.000	0.000	0.000
202	B	216	HIS	0	0.001	-0.035	16.298	0.053	0.053	0.000	0.000	0.000	0.000
203	B	217	PRO	0	-0.034	-0.003	15.391	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	218	ALA	0	0.017	0.009	17.137	-0.039	-0.039	0.000	0.000	0.000	0.000
205	B	232	SER	0	-0.022	-0.016	34.217	0.000	0.000	0.000	0.000	0.000	0.000
206	B	233	ALA	0	-0.061	-0.068	35.494	0.004	0.004	0.000	0.000	0.000	0.000
207	B	234	ASP	-1	-0.907	-0.939	38.103	-0.005	-0.005	0.000	0.000	0.000	0.000
208	B	235	HIS	0	0.035	0.036	38.848	-0.004	-0.004	0.000	0.000	0.000	0.000
209	B	236	VAL	0	-0.057	-0.026	34.648	0.001	0.001	0.000	0.000	0.000	0.000
210	B	237	ALA	0	0.043	0.038	32.375	-0.002	-0.002	0.000	0.000	0.000	0.000
211	B	238	TRP	0	-0.021	-0.022	31.255	-0.002	-0.002	0.000	0.000	0.000	0.000
212	B	239	SER	0	-0.087	-0.032	25.918	0.001	0.001	0.000	0.000	0.000	0.000
213	B	240	ILE	0	0.060	0.026	25.654	-0.002	-0.002	0.000	0.000	0.000	0.000
214	B	241	ASN	0	0.005	0.013	20.655	-0.004	-0.004	0.000	0.000	0.000	0.000
215	B	242	TYR	0	0.109	0.017	16.363	-0.006	-0.006	0.000	0.000	0.000	0.000
216	B	243	GLN	0	0.026	-0.007	16.988	0.013	0.013	0.000	0.000	0.000	0.000
217	B	244	ASP	-1	-0.754	-0.864	22.350	-0.147	-0.147	0.000	0.000	0.000	0.000
218	B	245	VAL	0	-0.020	0.005	25.160	0.009	0.009	0.000	0.000	0.000	0.000
219	B	246	ILE	0	0.001	0.004	23.022	0.005	0.005	0.000	0.000	0.000	0.000
220	B	247	ALA	0	-0.001	0.004	26.287	0.004	0.004	0.000	0.000	0.000	0.000
221	B	248	VAL	0	0.000	-0.011	27.983	0.007	0.007	0.000	0.000	0.000	0.000
222	B	249	GLY	0	0.035	0.015	30.216	0.006	0.006	0.000	0.000	0.000	0.000
223	B	250	GLN	0	-0.013	-0.020	28.745	0.011	0.011	0.000	0.000	0.000	0.000
224	B	251	LEU	0	-0.094	-0.003	31.751	0.004	0.004	0.000	0.000	0.000	0.000
225	B	252	PHE	0	0.008	0.004	33.658	0.005	0.005	0.000	0.000	0.000	0.000
226	B	253	LEU	0	0.021	0.018	33.875	0.004	0.004	0.000	0.000	0.000	0.000
227	B	254	THR	0	-0.064	-0.052	34.173	0.002	0.002	0.000	0.000	0.000	0.000
228	B	255	GLY	0	0.063	0.034	36.645	0.003	0.003	0.000	0.000	0.000	0.000
229	B	256	GLU	-1	-0.931	-0.966	33.887	-0.104	-0.104	0.000	0.000	0.000	0.000
230	B	257	LEU	0	0.012	0.010	29.713	-0.003	-0.003	0.000	0.000	0.000	0.000
231	B	258	TYR	0	0.005	-0.006	24.818	-0.012	-0.012	0.000	0.000	0.000	0.000
232	B	259	THR	0	-0.014	-0.013	25.745	-0.005	-0.005	0.000	0.000	0.000	0.000
233	B	260	GLN	0	0.039	0.018	22.893	-0.012	-0.012	0.000	0.000	0.000	0.000
234	B	261	ARG	1	0.820	0.894	18.595	0.218	0.218	0.000	0.000	0.000	0.000
235	B	262	VAL	0	0.018	0.023	15.308	-0.020	-0.020	0.000	0.000	0.000	0.000
236	B	263	VAL	0	-0.008	0.013	12.737	0.029	0.029	0.000	0.000	0.000	0.000
237	B	264	SER	0	-0.088	-0.095	7.888	-0.176	-0.176	0.000	0.000	0.000	0.000
238	B	265	LEU	0	0.017	0.014	8.535	0.090	0.090	0.000	0.000	0.000	0.000
239	B	266	ALA	0	0.041	0.008	3.541	-0.612	-0.407	0.001	-0.080	-0.126	0.000
240	B	267	GLY	0	0.052	0.011	2.380	1.111	1.873	0.410	-0.413	-0.759	0.000
241	B	268	PRO	0	-0.060	-0.042	2.229	-2.432	-1.137	1.916	-1.114	-2.097	-0.003
242	B	269	VAL	0	0.014	0.012	2.979	1.191	0.701	0.051	0.645	-0.205	0.000
243	B	270	VAL	0	-0.007	0.020	4.614	0.231	0.272	-0.001	-0.005	-0.035	0.000
244	B	271	ASN	0	0.009	-0.011	5.122	-0.228	-0.120	-0.001	-0.002	-0.104	0.000
245	B	272	LYS	1	0.908	0.957	6.917	0.637	0.637	0.000	0.000	0.000	0.000
246	B	273	PRO	0	0.056	0.047	2.625	-0.049	0.295	0.322	-0.261	-0.406	0.001
247	B	274	ARG	1	0.757	0.846	5.645	1.105	1.105	0.000	0.000	0.000	0.000
248	B	275	LEU	0	0.009	0.023	8.837	-0.035	-0.035	0.000	0.000	0.000	0.000
249	B	276	VAL	0	-0.016	-0.005	11.984	0.071	0.071	0.000	0.000	0.000	0.000
250	B	277	ARG	1	0.821	0.883	14.468	0.346	0.346	0.000	0.000	0.000	0.000
251	B	278	THR	0	0.004	-0.009	16.792	0.010	0.010	0.000	0.000	0.000	0.000
252	B	279	VAL	0	0.018	0.022	19.194	0.020	0.020	0.000	0.000	0.000	0.000
253	B	280	MET	0	-0.001	-0.012	20.594	-0.014	-0.014	0.000	0.000	0.000	0.000
254	B	281	GLY	0	0.046	0.031	21.245	0.010	0.010	0.000	0.000	0.000	0.000
255	B	282	ALA	0	0.004	0.008	18.748	0.013	0.013	0.000	0.000	0.000	0.000
256	B	283	SER	0	0.014	-0.003	19.218	0.000	0.000	0.000	0.000	0.000	0.000
257	B	284	LEU	0	-0.003	-0.012	14.521	-0.026	-0.026	0.000	0.000	0.000	0.000
258	B	285	GLU	-1	-0.897	-0.957	15.457	-0.286	-0.286	0.000	0.000	0.000	0.000
259	B	286	GLN	0	0.002	-0.002	17.454	-0.014	-0.014	0.000	0.000	0.000	0.000
260	B	287	LEU	0	-0.012	0.007	13.898	-0.006	-0.006	0.000	0.000	0.000	0.000
261	B	288	VAL	0	-0.013	-0.013	11.511	-0.065	-0.065	0.000	0.000	0.000	0.000
262	B	289	ASP	-1	-0.867	-0.932	13.682	-0.300	-0.300	0.000	0.000	0.000	0.000
263	B	290	SER	0	-0.041	-0.027	15.266	-0.003	-0.003	0.000	0.000	0.000	0.000
264	B	291	GLU	-1	-0.813	-0.884	10.550	-0.790	-0.790	0.000	0.000	0.000	0.000
265	B	292	ILE	0	-0.057	-0.010	9.181	-0.206	-0.206	0.000	0.000	0.000	0.000
266	B	293	MET	0	-0.034	-0.010	8.427	0.117	0.117	0.000	0.000	0.000	0.000
267	B	294	PRO	0	-0.001	0.000	11.441	0.004	0.004	0.000	0.000	0.000	0.000
268	B	295	GLY	0	0.022	0.004	13.753	0.026	0.026	0.000	0.000	0.000	0.000
269	B	296	GLU	-1	-0.953	-0.953	14.446	-0.043	-0.043	0.000	0.000	0.000	0.000
270	B	297	VAL	0	0.006	-0.015	10.643	-0.005	-0.005	0.000	0.000	0.000	0.000
271	B	298	ARG	1	0.912	0.956	11.475	0.034	0.034	0.000	0.000	0.000	0.000
272	B	299	ILE	0	0.038	0.024	10.958	-0.045	-0.045	0.000	0.000	0.000	0.000
273	B	300	ILE	0	-0.058	-0.034	10.120	0.096	0.096	0.000	0.000	0.000	0.000
274	B	301	SER	0	0.017	-0.004	11.486	-0.106	-0.106	0.000	0.000	0.000	0.000
275	B	302	GLY	0	0.051	0.022	12.861	0.077	0.077	0.000	0.000	0.000	0.000
276	B	303	SER	0	0.014	0.038	9.871	-0.061	-0.061	0.000	0.000	0.000	0.000
277	B	304	VAL	0	0.052	0.013	7.059	0.003	0.003	0.000	0.000	0.000	0.000
278	B	305	LEU	0	-0.016	-0.016	10.144	-0.009	-0.009	0.000	0.000	0.000	0.000
279	B	306	SER	0	-0.062	-0.053	13.122	-0.030	-0.030	0.000	0.000	0.000	0.000
280	B	307	GLY	0	-0.014	0.014	13.472	-0.029	-0.029	0.000	0.000	0.000	0.000
281	B	308	THR	0	-0.030	-0.026	14.544	0.035	0.035	0.000	0.000	0.000	0.000
282	B	309	LYS	1	0.923	0.951	15.624	0.010	0.010	0.000	0.000	0.000	0.000
283	B	310	ALA	0	0.015	0.021	15.189	0.012	0.012	0.000	0.000	0.000	0.000
284	B	311	THR	0	0.045	0.004	17.020	-0.008	-0.008	0.000	0.000	0.000	0.000
285	B	312	GLY	0	0.015	0.007	19.591	0.015	0.015	0.000	0.000	0.000	0.000
286	B	313	PRO	0	0.015	0.015	22.790	-0.013	-0.013	0.000	0.000	0.000	0.000
287	B	314	HIS	1	0.833	0.889	21.017	0.078	0.078	0.000	0.000	0.000	0.000
288	B	315	ALA	0	-0.021	0.022	18.536	-0.011	-0.011	0.000	0.000	0.000	0.000
289	B	316	TYR	0	0.026	-0.011	19.403	-0.014	-0.014	0.000	0.000	0.000	0.000
290	B	317	LEU	0	-0.036	-0.001	15.281	0.004	0.004	0.000	0.000	0.000	0.000
291	B	318	GLY	0	0.059	0.033	17.716	0.023	0.023	0.000	0.000	0.000	0.000
292	B	319	ARG	1	0.820	0.906	19.491	0.116	0.116	0.000	0.000	0.000	0.000
293	B	320	TYR	0	-0.085	-0.074	20.478	-0.005	-0.005	0.000	0.000	0.000	0.000
294	B	321	HIS	0	-0.005	0.030	15.141	-0.018	-0.018	0.000	0.000	0.000	0.000
295	B	322	LEU	0	0.026	0.014	15.140	-0.007	-0.007	0.000	0.000	0.000	0.000
296	B	323	GLN	0	-0.003	-0.015	7.593	0.053	0.053	0.000	0.000	0.000	0.000
297	B	324	VAL	0	0.019	0.020	9.831	0.137	0.137	0.000	0.000	0.000	0.000
298	B	325	SER	0	-0.017	-0.003	6.779	-0.315	-0.315	0.000	0.000	0.000	0.000
299	B	326	VAL	0	0.022	0.018	6.365	0.286	0.286	0.000	0.000	0.000	0.000
300	B	327	LEU	0	-0.032	-0.020	6.236	-0.153	-0.153	0.000	0.000	0.000	0.000
301	B	328	ARG	1	1.019	1.003	8.076	-0.351	-0.351	0.000	0.000	0.000	0.000
302	B	329	GLU	-1	-0.965	-0.984	9.797	0.085	0.085	0.000	0.000	0.000	0.000
303	B	330	GLY	0	0.017	0.018	13.378	-0.016	-0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:15:GLY)