FMO DATABASE

FMODB ID: 2JG4R

Calculation Name: 1ZA6-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZA6

Chain ID: B

ChEMBL ID:

UniProt ID: Q6GMX6

Base Structure: X-ray

Registration Date: 2023-06-26

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	321
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3785500.988289
FMO2-HF: Nuclear repulsion	3661764.7462
FMO2-HF: Total energy	-123736.242089
FMO2-MP2: Total energy	-124097.760501

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:1:GLN)

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

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.
-1.724	0.131	0.015	-0.706	-1.163	0.001

Interaction energy analysis for fragmet #1(B:1:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : -0.016

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	3	GLN	0	-0.062	-0.038	3.725	-1.489	-0.022	-0.006	-0.543	-0.918	0.001
4	B	4	LEU	0	0.005	0.007	5.981	0.475	0.475	0.000	0.000	0.000	0.000
5	B	5	VAL	0	-0.011	0.004	9.282	-0.042	-0.042	0.000	0.000	0.000	0.000
6	B	6	GLN	0	0.030	-0.015	11.835	0.075	0.075	0.000	0.000	0.000	0.000
7	B	7	SER	0	0.031	0.032	15.439	-0.015	-0.015	0.000	0.000	0.000	0.000
8	B	8	GLY	0	-0.006	-0.008	18.552	-0.024	-0.024	0.000	0.000	0.000	0.000
9	B	9	ALA	0	-0.033	-0.013	20.695	0.011	0.011	0.000	0.000	0.000	0.000
10	B	10	GLU	-1	-0.916	-0.960	23.158	-0.034	-0.034	0.000	0.000	0.000	0.000
11	B	11	VAL	0	-0.025	-0.009	26.679	-0.002	-0.002	0.000	0.000	0.000	0.000
12	B	12	VAL	0	-0.002	-0.005	29.317	0.005	0.005	0.000	0.000	0.000	0.000
13	B	13	LYS	1	0.909	0.943	32.085	0.018	0.018	0.000	0.000	0.000	0.000
14	B	14	PRO	0	0.049	0.025	35.300	0.001	0.001	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.023	-0.011	36.816	0.003	0.003	0.000	0.000	0.000	0.000
16	B	16	ALA	0	-0.042	-0.018	34.406	0.004	0.004	0.000	0.000	0.000	0.000
17	B	17	SER	0	0.024	-0.001	31.553	-0.003	-0.003	0.000	0.000	0.000	0.000
18	B	18	VAL	0	0.002	0.016	26.089	0.000	0.000	0.000	0.000	0.000	0.000
19	B	19	LYS	1	0.837	0.901	24.074	-0.046	-0.046	0.000	0.000	0.000	0.000
20	B	20	ILE	0	0.000	0.028	19.513	0.002	0.002	0.000	0.000	0.000	0.000
21	B	21	SER	0	0.029	0.005	18.189	0.005	0.005	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.035	0.008	14.296	-0.040	-0.040	0.000	0.000	0.000	0.000
23	B	23	LYS	1	0.874	0.921	11.016	-0.146	-0.146	0.000	0.000	0.000	0.000
24	B	24	ALA	0	0.013	0.015	9.843	-0.166	-0.166	0.000	0.000	0.000	0.000
25	B	25	SER	0	-0.006	-0.006	6.398	0.037	0.037	0.000	0.000	0.000	0.000
26	B	26	GLY	0	0.076	0.034	3.467	-1.300	-1.058	0.022	-0.157	-0.107	0.000
27	B	27	TYR	0	0.009	-0.022	4.018	0.365	0.511	-0.001	-0.006	-0.138	0.000
28	B	28	THR	0	0.001	-0.013	7.157	0.037	0.037	0.000	0.000	0.000	0.000
29	B	29	PHE	0	-0.018	-0.004	10.761	-0.148	-0.148	0.000	0.000	0.000	0.000
30	B	30	THR	0	0.007	-0.003	12.511	-0.083	-0.083	0.000	0.000	0.000	0.000
31	B	31	ASP	-1	-0.823	-0.865	11.882	0.593	0.593	0.000	0.000	0.000	0.000
32	B	32	HIS	0	-0.131	-0.093	10.980	-0.007	-0.007	0.000	0.000	0.000	0.000
33	B	33	ALA	0	0.025	0.039	14.953	0.002	0.002	0.000	0.000	0.000	0.000
34	B	34	ILE	0	-0.013	-0.022	13.441	-0.016	-0.016	0.000	0.000	0.000	0.000
35	B	35	HIS	0	0.025	0.011	17.014	-0.007	-0.007	0.000	0.000	0.000	0.000
36	B	36	TRP	0	0.016	0.002	17.928	-0.036	-0.036	0.000	0.000	0.000	0.000
37	B	37	VAL	0	-0.009	-0.008	19.612	0.010	0.010	0.000	0.000	0.000	0.000
38	B	38	LYS	1	0.887	0.970	21.202	0.044	0.044	0.000	0.000	0.000	0.000
39	B	39	GLN	0	0.014	-0.010	21.905	-0.012	-0.012	0.000	0.000	0.000	0.000
40	B	40	ASN	0	-0.022	-0.004	24.426	-0.001	-0.001	0.000	0.000	0.000	0.000
41	B	41	PRO	0	0.058	0.008	26.984	-0.007	-0.007	0.000	0.000	0.000	0.000
42	B	42	GLY	0	-0.015	0.008	26.634	0.007	0.007	0.000	0.000	0.000	0.000
43	B	43	GLN	0	-0.014	-0.032	26.940	0.001	0.001	0.000	0.000	0.000	0.000
44	B	44	ARG	1	0.970	0.994	27.354	0.061	0.061	0.000	0.000	0.000	0.000
45	B	45	LEU	0	0.064	0.041	21.105	0.005	0.005	0.000	0.000	0.000	0.000
46	B	46	GLU	-1	-0.836	-0.894	25.226	-0.045	-0.045	0.000	0.000	0.000	0.000
47	B	47	TRP	0	-0.004	-0.001	21.713	-0.006	-0.006	0.000	0.000	0.000	0.000
48	B	48	ILE	0	-0.010	-0.013	23.629	0.006	0.006	0.000	0.000	0.000	0.000
49	B	49	GLY	0	0.036	-0.006	23.665	0.007	0.007	0.000	0.000	0.000	0.000
50	B	50	TYR	0	-0.117	-0.072	20.861	-0.018	-0.018	0.000	0.000	0.000	0.000
51	B	51	PHE	0	0.036	-0.008	20.814	0.000	0.000	0.000	0.000	0.000	0.000
52	B	52	SER	0	-0.030	-0.039	19.604	0.003	0.003	0.000	0.000	0.000	0.000
53	B	53	PRO	0	-0.015	0.017	16.423	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	54	GLY	0	0.063	0.021	18.470	0.026	0.026	0.000	0.000	0.000	0.000
55	B	55	ASN	0	-0.045	-0.023	20.264	0.002	0.002	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.870	-0.942	22.653	0.152	0.152	0.000	0.000	0.000	0.000
57	B	57	ASP	-1	-0.866	-0.889	24.056	0.064	0.064	0.000	0.000	0.000	0.000
58	B	58	PHE	0	-0.023	-0.023	23.947	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	59	LYS	1	0.954	0.994	25.637	-0.023	-0.023	0.000	0.000	0.000	0.000
60	B	60	TYR	0	0.020	0.024	26.296	-0.007	-0.007	0.000	0.000	0.000	0.000
61	B	61	ASN	0	0.008	0.019	27.985	0.003	0.003	0.000	0.000	0.000	0.000
62	B	62	GLU	-1	-0.808	-0.922	29.675	0.009	0.009	0.000	0.000	0.000	0.000
63	B	63	ARG	1	0.811	0.896	31.183	0.041	0.041	0.000	0.000	0.000	0.000
64	B	64	PHE	0	-0.017	-0.027	28.459	-0.003	-0.003	0.000	0.000	0.000	0.000
65	B	65	LYS	1	0.820	0.921	30.996	-0.010	-0.010	0.000	0.000	0.000	0.000
66	B	66	GLY	0	0.030	0.017	32.717	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	67	LYS	1	0.715	0.863	30.383	0.021	0.021	0.000	0.000	0.000	0.000
68	B	68	ALA	0	0.005	-0.005	26.986	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	69	THR	0	-0.003	-0.004	27.788	0.003	0.003	0.000	0.000	0.000	0.000
70	B	70	LEU	0	-0.042	-0.011	23.003	-0.002	-0.002	0.000	0.000	0.000	0.000
71	B	71	THR	0	0.017	0.003	22.976	0.008	0.008	0.000	0.000	0.000	0.000
72	B	72	ALA	0	-0.016	-0.009	18.836	-0.012	-0.012	0.000	0.000	0.000	0.000
73	B	73	ASP	-1	-0.814	-0.864	19.064	0.231	0.231	0.000	0.000	0.000	0.000
74	B	74	THR	0	0.054	-0.007	16.609	0.004	0.004	0.000	0.000	0.000	0.000
75	B	75	SER	0	-0.029	-0.011	16.104	0.047	0.047	0.000	0.000	0.000	0.000
76	B	76	ALA	0	-0.038	-0.012	16.366	0.049	0.049	0.000	0.000	0.000	0.000
77	B	77	SER	0	0.013	0.014	11.364	0.054	0.054	0.000	0.000	0.000	0.000
78	B	78	THR	0	-0.032	-0.036	13.295	-0.081	-0.081	0.000	0.000	0.000	0.000
79	B	79	ALA	0	0.002	0.015	15.897	0.021	0.021	0.000	0.000	0.000	0.000
80	B	80	TYR	0	-0.015	-0.037	18.057	-0.033	-0.033	0.000	0.000	0.000	0.000
81	B	81	VAL	0	0.010	0.017	21.085	0.006	0.006	0.000	0.000	0.000	0.000
82	B	82	GLU	-1	-0.854	-0.918	23.611	0.028	0.028	0.000	0.000	0.000	0.000
83	B	83	LEU	0	-0.024	-0.013	25.159	0.001	0.001	0.000	0.000	0.000	0.000
84	B	84	SER	0	0.040	0.012	28.982	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	85	SER	0	0.003	0.003	32.763	-0.004	-0.004	0.000	0.000	0.000	0.000
86	B	86	LEU	0	-0.061	-0.035	29.813	-0.003	-0.003	0.000	0.000	0.000	0.000
87	B	87	ARG	1	0.974	0.987	34.015	0.021	0.021	0.000	0.000	0.000	0.000
88	B	88	SER	0	0.052	0.034	33.977	-0.003	-0.003	0.000	0.000	0.000	0.000
89	B	89	GLU	-1	-0.861	-0.931	33.312	-0.036	-0.036	0.000	0.000	0.000	0.000
90	B	90	ASP	-1	-0.801	-0.901	30.381	-0.035	-0.035	0.000	0.000	0.000	0.000
91	B	91	THR	0	-0.006	0.010	29.049	-0.004	-0.004	0.000	0.000	0.000	0.000
92	B	92	ALA	0	-0.063	-0.030	26.252	0.000	0.000	0.000	0.000	0.000	0.000
93	B	93	VAL	0	-0.021	-0.002	20.405	0.001	0.001	0.000	0.000	0.000	0.000
94	B	94	TYR	0	-0.018	-0.025	21.697	0.005	0.005	0.000	0.000	0.000	0.000
95	B	95	PHE	0	0.021	0.023	16.056	-0.017	-0.017	0.000	0.000	0.000	0.000
96	B	97	THR	0	0.000	-0.035	13.443	-0.038	-0.038	0.000	0.000	0.000	0.000
97	B	98	ARG	1	0.933	0.993	7.511	-0.322	-0.322	0.000	0.000	0.000	0.000
98	B	99	SER	0	-0.005	0.001	13.665	0.002	0.002	0.000	0.000	0.000	0.000
99	B	100	LEU	0	0.027	0.014	15.983	-0.023	-0.023	0.000	0.000	0.000	0.000
100	B	101	ASN	0	-0.037	0.002	13.993	-0.037	-0.037	0.000	0.000	0.000	0.000
101	B	102	MET	0	-0.001	-0.003	14.500	0.017	0.017	0.000	0.000	0.000	0.000
102	B	103	ALA	0	0.002	0.010	10.848	-0.033	-0.033	0.000	0.000	0.000	0.000
103	B	104	TYR	0	0.011	-0.007	5.161	-0.182	-0.182	0.000	0.000	0.000	0.000
104	B	105	TRP	0	-0.015	-0.017	9.971	0.053	0.053	0.000	0.000	0.000	0.000
105	B	106	GLY	0	0.039	0.032	10.460	-0.097	-0.097	0.000	0.000	0.000	0.000
106	B	107	GLN	0	-0.007	0.003	12.599	-0.056	-0.056	0.000	0.000	0.000	0.000
107	B	108	GLY	0	-0.016	-0.006	14.010	0.024	0.024	0.000	0.000	0.000	0.000
108	B	109	THR	0	-0.046	-0.031	17.431	-0.012	-0.012	0.000	0.000	0.000	0.000
109	B	110	LEU	0	-0.025	-0.025	20.237	0.013	0.013	0.000	0.000	0.000	0.000
110	B	111	VAL	0	0.047	0.031	23.537	0.007	0.007	0.000	0.000	0.000	0.000
111	B	112	THR	0	-0.009	-0.014	26.415	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	113	VAL	0	0.002	0.005	29.707	0.005	0.005	0.000	0.000	0.000	0.000
113	B	114	SER	0	-0.002	-0.010	32.775	0.001	0.001	0.000	0.000	0.000	0.000
114	B	115	SER	0	0.014	0.001	35.594	0.003	0.003	0.000	0.000	0.000	0.000
115	B	116	ALA	0	0.008	0.022	36.673	0.003	0.003	0.000	0.000	0.000	0.000
116	B	117	SER	0	0.044	0.031	35.787	0.001	0.001	0.000	0.000	0.000	0.000
117	B	118	THR	0	-0.042	-0.026	30.789	-0.005	-0.005	0.000	0.000	0.000	0.000
118	B	119	LYS	1	0.861	0.906	33.065	0.058	0.058	0.000	0.000	0.000	0.000
119	B	120	GLY	0	0.081	0.058	32.131	-0.006	-0.006	0.000	0.000	0.000	0.000
120	B	121	PRO	0	-0.046	-0.025	30.358	0.003	0.003	0.000	0.000	0.000	0.000
121	B	122	SER	0	-0.018	-0.013	33.584	0.005	0.005	0.000	0.000	0.000	0.000
122	B	123	VAL	0	-0.007	-0.001	31.974	-0.003	-0.003	0.000	0.000	0.000	0.000
123	B	124	PHE	0	0.021	0.024	35.269	0.004	0.004	0.000	0.000	0.000	0.000
124	B	125	PRO	0	0.009	0.002	36.620	-0.006	-0.006	0.000	0.000	0.000	0.000
125	B	126	LEU	0	-0.019	0.007	35.854	0.004	0.004	0.000	0.000	0.000	0.000
126	B	127	ALA	0	0.057	0.016	38.406	-0.004	-0.004	0.000	0.000	0.000	0.000
127	B	128	PRO	0	0.037	0.025	39.725	0.001	0.001	0.000	0.000	0.000	0.000
128	B	129	SER	0	-0.013	0.003	41.733	0.004	0.004	0.000	0.000	0.000	0.000
129	B	130	SER	0	0.046	-0.020	44.954	0.003	0.003	0.000	0.000	0.000	0.000
130	B	131	LYS	1	0.984	0.995	44.498	0.063	0.063	0.000	0.000	0.000	0.000
131	B	132	SER	0	0.023	0.025	45.715	0.002	0.002	0.000	0.000	0.000	0.000
132	B	133	THR	0	-0.013	0.021	47.391	0.000	0.000	0.000	0.000	0.000	0.000
133	B	134	SER	0	0.058	0.020	42.991	0.001	0.001	0.000	0.000	0.000	0.000
134	B	135	GLY	0	-0.013	0.020	44.743	-0.002	-0.002	0.000	0.000	0.000	0.000
135	B	136	GLY	0	0.005	-0.001	42.480	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	137	THR	0	-0.043	-0.010	37.243	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	138	ALA	0	-0.038	-0.013	39.077	0.003	0.003	0.000	0.000	0.000	0.000
138	B	139	ALA	0	0.015	0.008	36.977	-0.006	-0.006	0.000	0.000	0.000	0.000
139	B	140	LEU	0	-0.033	-0.008	34.378	0.007	0.007	0.000	0.000	0.000	0.000
140	B	141	GLY	0	0.061	-0.001	33.791	-0.008	-0.008	0.000	0.000	0.000	0.000
141	B	142	CYS	0	-0.081	0.009	29.225	0.000	0.000	0.000	0.000	0.000	0.000
142	B	143	LEU	0	0.028	0.019	33.673	-0.005	-0.005	0.000	0.000	0.000	0.000
143	B	144	VAL	0	-0.013	-0.011	30.012	0.006	0.006	0.000	0.000	0.000	0.000
144	B	145	LYS	1	0.892	0.904	33.354	0.058	0.058	0.000	0.000	0.000	0.000
145	B	146	ASP	-1	-0.779	-0.865	36.100	-0.055	-0.055	0.000	0.000	0.000	0.000
146	B	147	TYR	0	0.023	0.040	29.522	0.002	0.002	0.000	0.000	0.000	0.000
147	B	148	PHE	0	0.019	0.025	32.076	-0.002	-0.002	0.000	0.000	0.000	0.000
148	B	149	PRO	0	0.049	0.032	28.345	0.005	0.005	0.000	0.000	0.000	0.000
149	B	150	GLU	-1	-0.873	-0.935	26.505	-0.121	-0.121	0.000	0.000	0.000	0.000
150	B	151	PRO	0	0.007	-0.005	22.364	0.005	0.005	0.000	0.000	0.000	0.000
151	B	152	VAL	0	0.016	-0.005	25.490	0.006	0.006	0.000	0.000	0.000	0.000
152	B	153	THR	0	-0.033	-0.043	20.373	-0.019	-0.019	0.000	0.000	0.000	0.000
153	B	154	VAL	0	-0.025	0.001	23.794	0.008	0.008	0.000	0.000	0.000	0.000
154	B	155	SER	0	-0.020	0.008	22.668	-0.020	-0.020	0.000	0.000	0.000	0.000
155	B	156	TRP	0	0.034	0.011	24.649	0.023	0.023	0.000	0.000	0.000	0.000
156	B	157	ASN	0	-0.010	-0.019	25.757	-0.009	-0.009	0.000	0.000	0.000	0.000
157	B	158	SER	0	0.017	-0.003	24.031	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	159	GLY	0	-0.014	0.006	21.385	-0.009	-0.009	0.000	0.000	0.000	0.000
159	B	160	ALA	0	-0.011	0.012	22.201	-0.017	-0.017	0.000	0.000	0.000	0.000
160	B	161	LEU	0	-0.054	-0.024	24.570	-0.006	-0.006	0.000	0.000	0.000	0.000
161	B	162	THR	0	0.029	0.006	21.577	0.002	0.002	0.000	0.000	0.000	0.000
162	B	163	SER	0	0.015	-0.011	24.685	0.001	0.001	0.000	0.000	0.000	0.000
163	B	164	GLY	0	0.042	0.021	26.854	0.012	0.012	0.000	0.000	0.000	0.000
164	B	165	VAL	0	-0.038	-0.011	26.113	0.013	0.013	0.000	0.000	0.000	0.000
165	B	166	HIS	0	0.008	0.006	27.386	-0.011	-0.011	0.000	0.000	0.000	0.000
166	B	167	THR	0	0.005	0.012	25.745	0.017	0.017	0.000	0.000	0.000	0.000
167	B	168	PHE	0	-0.026	-0.008	27.451	-0.007	-0.007	0.000	0.000	0.000	0.000
168	B	169	PRO	0	0.040	0.008	28.204	-0.003	-0.003	0.000	0.000	0.000	0.000
169	B	170	ALA	0	0.004	0.003	28.956	0.007	0.007	0.000	0.000	0.000	0.000
170	B	171	VAL	0	-0.011	-0.003	30.847	0.001	0.001	0.000	0.000	0.000	0.000
171	B	172	LEU	0	-0.019	-0.003	34.318	0.002	0.002	0.000	0.000	0.000	0.000
172	B	173	GLN	0	-0.054	-0.043	35.967	0.002	0.002	0.000	0.000	0.000	0.000
173	B	174	SER	0	0.040	0.011	39.344	0.001	0.001	0.000	0.000	0.000	0.000
174	B	175	SER	0	-0.021	-0.010	40.358	0.002	0.002	0.000	0.000	0.000	0.000
175	B	176	GLY	0	0.061	0.032	39.051	0.003	0.003	0.000	0.000	0.000	0.000
176	B	177	LEU	0	-0.102	-0.032	36.054	-0.002	-0.002	0.000	0.000	0.000	0.000
177	B	178	TYR	0	-0.011	-0.004	30.556	0.002	0.002	0.000	0.000	0.000	0.000
178	B	179	SER	0	0.009	-0.009	34.045	0.004	0.004	0.000	0.000	0.000	0.000
179	B	180	LEU	0	-0.019	0.010	27.933	-0.003	-0.003	0.000	0.000	0.000	0.000
180	B	181	SER	0	0.019	0.001	32.592	0.005	0.005	0.000	0.000	0.000	0.000
181	B	182	SER	0	-0.033	-0.027	28.121	-0.007	-0.007	0.000	0.000	0.000	0.000
182	B	183	VAL	0	0.035	0.008	30.883	0.007	0.007	0.000	0.000	0.000	0.000
183	B	184	VAL	0	0.022	0.019	30.006	-0.011	-0.011	0.000	0.000	0.000	0.000
184	B	185	THR	0	-0.020	-0.003	32.081	0.011	0.011	0.000	0.000	0.000	0.000
185	B	186	VAL	0	0.022	0.016	33.027	-0.007	-0.007	0.000	0.000	0.000	0.000
186	B	187	PRO	0	0.037	0.016	35.384	0.007	0.007	0.000	0.000	0.000	0.000
187	B	188	SER	0	0.026	-0.040	38.346	0.002	0.002	0.000	0.000	0.000	0.000
188	B	189	SER	0	-0.046	-0.010	40.232	0.004	0.004	0.000	0.000	0.000	0.000
189	B	190	SER	0	0.037	0.017	36.736	0.001	0.001	0.000	0.000	0.000	0.000
190	B	191	LEU	0	-0.007	0.007	38.660	0.003	0.003	0.000	0.000	0.000	0.000
191	B	192	GLY	0	0.015	0.014	40.016	0.004	0.004	0.000	0.000	0.000	0.000
192	B	193	THR	0	-0.049	-0.010	39.270	0.001	0.001	0.000	0.000	0.000	0.000
193	B	194	GLN	0	0.001	0.001	33.233	0.003	0.003	0.000	0.000	0.000	0.000
194	B	195	THR	0	-0.014	-0.007	33.770	0.005	0.005	0.000	0.000	0.000	0.000
195	B	196	TYR	0	0.012	-0.016	32.061	-0.010	-0.010	0.000	0.000	0.000	0.000
196	B	197	ILE	0	0.013	0.000	29.667	0.009	0.009	0.000	0.000	0.000	0.000
197	B	199	ASN	0	0.000	-0.025	25.548	0.000	0.000	0.000	0.000	0.000	0.000
198	B	200	VAL	0	-0.014	-0.010	26.100	-0.014	-0.014	0.000	0.000	0.000	0.000
199	B	201	ASN	0	0.012	-0.003	23.275	0.001	0.001	0.000	0.000	0.000	0.000
200	B	202	HIS	0	0.023	0.000	25.036	-0.010	-0.010	0.000	0.000	0.000	0.000
201	B	203	LYS	1	0.964	0.964	19.201	0.194	0.194	0.000	0.000	0.000	0.000
202	B	204	PRO	0	0.065	0.044	24.756	0.012	0.012	0.000	0.000	0.000	0.000
203	B	205	SER	0	-0.018	0.001	27.144	0.009	0.009	0.000	0.000	0.000	0.000
204	B	206	ASN	0	-0.054	-0.021	26.066	0.000	0.000	0.000	0.000	0.000	0.000
205	B	207	THR	0	0.007	0.021	27.881	0.006	0.006	0.000	0.000	0.000	0.000
206	B	208	LYS	1	0.861	0.901	25.611	0.068	0.068	0.000	0.000	0.000	0.000
207	B	209	VAL	0	-0.050	-0.024	28.582	0.010	0.010	0.000	0.000	0.000	0.000
208	B	210	ASP	-1	-0.764	-0.867	28.493	-0.109	-0.109	0.000	0.000	0.000	0.000
209	B	211	LYS	1	0.879	0.945	31.421	0.074	0.074	0.000	0.000	0.000	0.000
210	B	212	LYS	1	0.891	0.929	33.437	0.062	0.062	0.000	0.000	0.000	0.000
211	B	213	VAL	0	-0.050	-0.029	34.954	0.006	0.006	0.000	0.000	0.000	0.000
212	B	214	GLU	-1	-0.825	-0.910	37.317	-0.067	-0.067	0.000	0.000	0.000	0.000
213	B	215	PRO	0	-0.036	-0.039	40.318	0.001	0.001	0.000	0.000	0.000	0.000
214	B	216	LYS	1	0.922	0.964	43.081	0.068	0.068	0.000	0.000	0.000	0.000
215	B	217	SER	0	0.018	0.013	45.851	0.000	0.000	0.000	0.000	0.000	0.000
216	B	218	CYS	0	-0.020	0.003	48.764	0.002	0.002	0.000	0.000	0.000	0.000
217	B	239	GLN	0	-0.041	-0.035	62.144	0.001	0.001	0.000	0.000	0.000	0.000
218	B	240	PRO	0	0.039	0.027	63.520	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	241	ARG	1	0.761	0.863	55.398	0.049	0.049	0.000	0.000	0.000	0.000
220	B	242	GLU	-1	-0.825	-0.933	60.757	-0.042	-0.042	0.000	0.000	0.000	0.000
221	B	243	PRO	0	0.041	0.025	59.879	-0.002	-0.002	0.000	0.000	0.000	0.000
222	B	244	GLN	0	-0.104	-0.046	55.454	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	245	VAL	0	0.060	0.029	58.306	0.000	0.000	0.000	0.000	0.000	0.000
224	B	246	TYR	0	-0.036	-0.028	52.946	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	247	THR	0	-0.010	0.005	57.018	0.000	0.000	0.000	0.000	0.000	0.000
226	B	248	LEU	0	-0.030	-0.022	53.317	-0.002	-0.002	0.000	0.000	0.000	0.000
227	B	249	PRO	0	0.015	0.006	54.577	0.002	0.002	0.000	0.000	0.000	0.000
228	B	250	PRO	0	0.032	0.030	56.660	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	251	SER	0	-0.005	-0.004	53.426	-0.002	-0.002	0.000	0.000	0.000	0.000
230	B	252	ARG	1	0.990	0.977	51.624	0.065	0.065	0.000	0.000	0.000	0.000
231	B	253	ASP	-1	-0.853	-0.909	52.290	-0.068	-0.068	0.000	0.000	0.000	0.000
232	B	254	GLU	-1	-0.797	-0.888	54.938	-0.050	-0.050	0.000	0.000	0.000	0.000
233	B	255	LEU	0	-0.042	-0.015	56.356	0.002	0.002	0.000	0.000	0.000	0.000
234	B	256	THR	0	-0.028	-0.013	57.595	0.001	0.001	0.000	0.000	0.000	0.000
235	B	257	LYS	1	0.917	0.966	60.183	0.053	0.053	0.000	0.000	0.000	0.000
236	B	258	ASN	0	-0.034	-0.004	63.178	0.000	0.000	0.000	0.000	0.000	0.000
237	B	259	GLN	0	-0.038	-0.053	66.253	0.000	0.000	0.000	0.000	0.000	0.000
238	B	260	VAL	0	-0.050	-0.005	61.441	-0.001	-0.001	0.000	0.000	0.000	0.000
239	B	261	SER	0	-0.024	-0.056	61.016	0.002	0.002	0.000	0.000	0.000	0.000
240	B	262	LEU	0	-0.047	-0.010	60.571	-0.002	-0.002	0.000	0.000	0.000	0.000
241	B	263	THR	0	0.010	0.001	58.126	0.001	0.001	0.000	0.000	0.000	0.000
242	B	264	CYS	0	-0.093	-0.004	59.486	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	265	LEU	0	-0.004	0.010	54.461	0.000	0.000	0.000	0.000	0.000	0.000
244	B	266	VAL	0	0.026	0.016	58.674	0.000	0.000	0.000	0.000	0.000	0.000
245	B	267	LYS	1	0.958	0.956	51.774	0.062	0.062	0.000	0.000	0.000	0.000
246	B	268	GLY	0	0.020	0.023	56.778	0.000	0.000	0.000	0.000	0.000	0.000
247	B	269	PHE	0	0.008	0.027	57.484	0.000	0.000	0.000	0.000	0.000	0.000
248	B	270	TYR	0	0.016	0.000	61.215	-0.001	-0.001	0.000	0.000	0.000	0.000
249	B	271	PRO	0	0.043	0.039	63.602	0.000	0.000	0.000	0.000	0.000	0.000
250	B	272	SER	0	-0.016	-0.018	65.419	-0.001	-0.001	0.000	0.000	0.000	0.000
251	B	273	ASP	-1	-0.916	-0.954	66.398	-0.035	-0.035	0.000	0.000	0.000	0.000
252	B	274	ILE	0	-0.015	-0.017	64.498	-0.001	-0.001	0.000	0.000	0.000	0.000
253	B	275	ALA	0	-0.008	0.000	68.722	0.000	0.000	0.000	0.000	0.000	0.000
254	B	276	VAL	0	-0.027	-0.011	65.200	-0.001	-0.001	0.000	0.000	0.000	0.000
255	B	277	GLU	-1	-0.942	-0.954	68.419	-0.034	-0.034	0.000	0.000	0.000	0.000
256	B	278	TRP	0	-0.035	-0.025	62.102	-0.002	-0.002	0.000	0.000	0.000	0.000
257	B	279	GLU	-1	-0.850	-0.913	69.134	-0.035	-0.035	0.000	0.000	0.000	0.000
258	B	280	SER	0	-0.071	-0.042	69.257	-0.001	-0.001	0.000	0.000	0.000	0.000
259	B	281	ASN	0	-0.071	-0.031	70.628	0.000	0.000	0.000	0.000	0.000	0.000
260	B	282	GLY	0	0.047	0.025	73.053	0.000	0.000	0.000	0.000	0.000	0.000
261	B	283	GLN	0	-0.017	-0.016	75.705	0.000	0.000	0.000	0.000	0.000	0.000
262	B	284	PRO	0	0.072	0.046	73.696	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	285	GLU	-1	-0.788	-0.870	69.608	-0.037	-0.037	0.000	0.000	0.000	0.000
264	B	286	ASN	0	0.038	0.004	72.753	0.000	0.000	0.000	0.000	0.000	0.000
265	B	287	ASN	0	-0.016	-0.007	70.904	0.000	0.000	0.000	0.000	0.000	0.000
266	B	288	TYR	0	0.049	0.034	68.057	-0.002	-0.002	0.000	0.000	0.000	0.000
267	B	289	LYS	1	0.925	0.969	67.655	0.038	0.038	0.000	0.000	0.000	0.000
268	B	290	THR	0	0.023	0.008	65.372	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	291	THR	0	-0.033	-0.001	62.228	0.000	0.000	0.000	0.000	0.000	0.000
270	B	292	PRO	0	0.029	-0.002	64.821	0.001	0.001	0.000	0.000	0.000	0.000
271	B	293	PRO	0	0.007	0.012	63.473	-0.002	-0.002	0.000	0.000	0.000	0.000
272	B	294	VAL	0	-0.024	-0.006	58.804	0.001	0.001	0.000	0.000	0.000	0.000
273	B	295	LEU	0	-0.047	-0.018	58.847	0.000	0.000	0.000	0.000	0.000	0.000
274	B	296	ASP	-1	-0.840	-0.932	53.687	-0.061	-0.061	0.000	0.000	0.000	0.000
275	B	297	SER	0	-0.109	-0.058	51.715	0.001	0.001	0.000	0.000	0.000	0.000
276	B	298	ASP	-1	-0.807	-0.872	52.852	-0.054	-0.054	0.000	0.000	0.000	0.000
277	B	299	GLY	0	-0.030	-0.008	54.352	0.001	0.001	0.000	0.000	0.000	0.000
278	B	300	SER	0	-0.086	-0.059	56.694	0.002	0.002	0.000	0.000	0.000	0.000
279	B	301	PHE	0	0.030	0.011	58.642	-0.001	-0.001	0.000	0.000	0.000	0.000
280	B	302	PHE	0	-0.019	-0.012	56.635	-0.001	-0.001	0.000	0.000	0.000	0.000
281	B	303	LEU	0	0.002	-0.001	59.534	0.001	0.001	0.000	0.000	0.000	0.000
282	B	304	TYR	0	0.032	0.010	54.511	-0.001	-0.001	0.000	0.000	0.000	0.000
283	B	305	SER	0	0.028	0.022	61.111	0.002	0.002	0.000	0.000	0.000	0.000
284	B	306	LYS	1	0.883	0.924	62.086	0.045	0.045	0.000	0.000	0.000	0.000
285	B	307	LEU	0	0.016	0.023	64.223	0.001	0.001	0.000	0.000	0.000	0.000
286	B	308	THR	0	-0.050	-0.028	65.217	-0.002	-0.002	0.000	0.000	0.000	0.000
287	B	309	VAL	0	0.014	0.004	66.388	0.001	0.001	0.000	0.000	0.000	0.000
288	B	310	ASP	-1	-0.788	-0.887	66.898	-0.040	-0.040	0.000	0.000	0.000	0.000
289	B	311	LYS	1	0.831	0.899	61.847	0.049	0.049	0.000	0.000	0.000	0.000
290	B	312	SER	0	0.009	0.015	64.843	-0.001	-0.001	0.000	0.000	0.000	0.000
291	B	313	ARG	1	0.864	0.885	67.293	0.038	0.038	0.000	0.000	0.000	0.000
292	B	314	TRP	0	0.022	0.019	58.486	0.000	0.000	0.000	0.000	0.000	0.000
293	B	315	GLN	0	0.014	-0.024	60.380	0.000	0.000	0.000	0.000	0.000	0.000
294	B	316	GLN	0	-0.081	-0.014	63.629	-0.001	-0.001	0.000	0.000	0.000	0.000
295	B	317	GLY	0	-0.014	-0.011	63.499	0.001	0.001	0.000	0.000	0.000	0.000
296	B	318	ASN	0	-0.041	0.002	64.379	0.000	0.000	0.000	0.000	0.000	0.000
297	B	319	VAL	0	0.018	-0.001	64.484	-0.002	-0.002	0.000	0.000	0.000	0.000
298	B	320	PHE	0	0.001	0.002	64.719	0.001	0.001	0.000	0.000	0.000	0.000
299	B	321	SER	0	0.077	0.025	64.690	-0.002	-0.002	0.000	0.000	0.000	0.000
300	B	323	SER	0	0.044	0.017	65.548	-0.001	-0.001	0.000	0.000	0.000	0.000
301	B	324	VAL	0	-0.005	-0.024	63.744	0.000	0.000	0.000	0.000	0.000	0.000
302	B	325	MET	0	-0.021	-0.017	67.139	0.001	0.001	0.000	0.000	0.000	0.000
303	B	326	HIS	0	0.031	-0.008	65.144	-0.001	-0.001	0.000	0.000	0.000	0.000
304	B	327	GLU	-1	-0.889	-0.954	68.472	-0.034	-0.034	0.000	0.000	0.000	0.000
305	B	328	ALA	0	-0.040	-0.008	64.645	0.000	0.000	0.000	0.000	0.000	0.000
306	B	329	LEU	0	-0.032	0.013	63.718	-0.001	-0.001	0.000	0.000	0.000	0.000
307	B	330	HIS	0	-0.001	-0.001	66.145	0.001	0.001	0.000	0.000	0.000	0.000
308	B	331	ASN	0	-0.043	-0.010	68.030	0.002	0.002	0.000	0.000	0.000	0.000
309	B	332	HIS	0	0.007	-0.017	69.874	0.000	0.000	0.000	0.000	0.000	0.000
310	B	333	TYR	0	0.013	-0.005	69.347	0.000	0.000	0.000	0.000	0.000	0.000
311	B	334	THR	0	-0.004	0.003	63.828	0.000	0.000	0.000	0.000	0.000	0.000
312	B	335	GLN	0	-0.017	-0.015	65.839	0.000	0.000	0.000	0.000	0.000	0.000
313	B	336	LYS	1	0.868	0.936	56.024	0.052	0.052	0.000	0.000	0.000	0.000
314	B	337	SER	0	-0.013	-0.021	62.722	0.000	0.000	0.000	0.000	0.000	0.000
315	B	338	LEU	0	-0.037	-0.023	58.373	-0.002	-0.002	0.000	0.000	0.000	0.000
316	B	339	SER	0	0.036	0.016	59.970	0.001	0.001	0.000	0.000	0.000	0.000
317	B	340	LEU	0	-0.019	0.013	57.838	-0.002	-0.002	0.000	0.000	0.000	0.000
318	B	341	SER	0	0.000	-0.008	54.704	0.001	0.001	0.000	0.000	0.000	0.000
319	B	342	PRO	0	0.013	0.005	55.911	-0.002	-0.002	0.000	0.000	0.000	0.000
320	B	343	GLY	0	0.015	0.025	52.607	-0.001	-0.001	0.000	0.000	0.000	0.000
321	B	344	LYS	1	0.930	0.958	48.731	0.060	0.060	0.000	0.000	0.000	0.000

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