FMO DATABASE

FMODB ID: 6N5ZZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3779083.161319
FMO2-HF: Nuclear repulsion	3655345.022037
FMO2-HF: Total energy	-123738.139282
FMO2-MP2: Total energy	-124099.434698

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.
-1.014	0.856	0.053	-0.704	-1.221	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 : 0.026 / q_NPA : -0.013

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	-0.044	-0.019	3.790	-0.988	0.379	-0.002	-0.510	-0.855	0.001
4	B	4	LEU	0	0.006	0.003	6.096	0.484	0.484	0.000	0.000	0.000	0.000
5	B	5	VAL	0	-0.008	-0.004	9.299	-0.046	-0.046	0.000	0.000	0.000	0.000
6	B	6	GLN	0	0.018	-0.021	11.978	0.060	0.060	0.000	0.000	0.000	0.000
7	B	7	SER	0	0.038	0.036	15.775	-0.002	-0.002	0.000	0.000	0.000	0.000
8	B	8	GLY	0	-0.021	-0.006	18.884	-0.024	-0.024	0.000	0.000	0.000	0.000
9	B	9	ALA	0	-0.022	-0.004	20.560	0.008	0.008	0.000	0.000	0.000	0.000
10	B	10	GLU	-1	-0.912	-0.958	23.371	-0.060	-0.060	0.000	0.000	0.000	0.000
11	B	11	VAL	0	-0.036	-0.026	26.856	-0.005	-0.005	0.000	0.000	0.000	0.000
12	B	12	VAL	0	0.021	0.012	29.691	0.007	0.007	0.000	0.000	0.000	0.000
13	B	13	LYS	1	0.899	0.955	32.517	0.031	0.031	0.000	0.000	0.000	0.000
14	B	14	PRO	0	0.030	0.008	35.696	-0.001	-0.001	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.031	-0.015	37.492	0.004	0.004	0.000	0.000	0.000	0.000
16	B	16	ALA	0	-0.024	-0.002	35.002	0.003	0.003	0.000	0.000	0.000	0.000
17	B	17	SER	0	0.008	-0.010	31.946	-0.005	-0.005	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.001	0.010	26.481	0.003	0.003	0.000	0.000	0.000	0.000
19	B	19	LYS	1	0.823	0.906	24.108	0.002	0.002	0.000	0.000	0.000	0.000
20	B	20	ILE	0	0.013	0.030	20.083	0.001	0.001	0.000	0.000	0.000	0.000
21	B	21	SER	0	0.019	-0.003	18.477	0.011	0.011	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.028	-0.015	14.408	-0.040	-0.040	0.000	0.000	0.000	0.000
23	B	23	LYS	1	0.894	0.963	11.270	-0.073	-0.073	0.000	0.000	0.000	0.000
24	B	24	ALA	0	0.030	0.016	10.138	-0.169	-0.169	0.000	0.000	0.000	0.000
25	B	25	SER	0	-0.011	-0.006	6.401	0.059	0.059	0.000	0.000	0.000	0.000
26	B	26	GLY	0	0.065	0.012	3.253	-1.146	-0.857	0.056	-0.185	-0.161	0.000
27	B	27	TYR	0	0.000	-0.010	3.814	0.207	0.421	-0.001	-0.009	-0.205	0.000
28	B	28	THR	0	0.016	-0.013	6.993	0.104	0.104	0.000	0.000	0.000	0.000
29	B	29	PHE	0	-0.039	-0.007	10.599	-0.119	-0.119	0.000	0.000	0.000	0.000
30	B	30	THR	0	0.026	-0.007	12.218	-0.049	-0.049	0.000	0.000	0.000	0.000
31	B	31	ASP	-1	-0.830	-0.868	11.382	0.176	0.176	0.000	0.000	0.000	0.000
32	B	32	HIS	0	-0.133	-0.086	10.896	-0.052	-0.052	0.000	0.000	0.000	0.000
33	B	33	ALA	0	0.031	0.035	14.932	-0.002	-0.002	0.000	0.000	0.000	0.000
34	B	34	ILE	0	-0.010	-0.005	13.435	-0.035	-0.035	0.000	0.000	0.000	0.000
35	B	35	HIS	0	0.030	0.017	17.091	0.023	0.023	0.000	0.000	0.000	0.000
36	B	36	TRP	0	0.014	-0.001	17.988	-0.039	-0.039	0.000	0.000	0.000	0.000
37	B	37	VAL	0	-0.013	-0.008	19.817	0.015	0.015	0.000	0.000	0.000	0.000
38	B	38	LYS	1	0.861	0.942	21.561	0.092	0.092	0.000	0.000	0.000	0.000
39	B	39	GLN	0	-0.006	-0.013	22.510	-0.015	-0.015	0.000	0.000	0.000	0.000
40	B	40	ASN	0	0.012	0.024	24.983	-0.002	-0.002	0.000	0.000	0.000	0.000
41	B	41	PRO	0	0.034	-0.003	27.453	-0.007	-0.007	0.000	0.000	0.000	0.000
42	B	42	GLY	0	0.023	0.030	26.794	0.008	0.008	0.000	0.000	0.000	0.000
43	B	43	GLN	0	-0.046	-0.022	27.509	0.001	0.001	0.000	0.000	0.000	0.000
44	B	44	ARG	1	0.973	0.975	27.045	0.100	0.100	0.000	0.000	0.000	0.000
45	B	45	LEU	0	0.029	0.029	20.933	0.008	0.008	0.000	0.000	0.000	0.000
46	B	46	GLU	-1	-0.797	-0.891	25.192	-0.091	-0.091	0.000	0.000	0.000	0.000
47	B	47	TRP	0	-0.002	0.008	22.025	0.000	0.000	0.000	0.000	0.000	0.000
48	B	48	ILE	0	0.004	-0.005	23.476	0.012	0.012	0.000	0.000	0.000	0.000
49	B	49	GLY	0	0.038	-0.005	23.885	0.014	0.014	0.000	0.000	0.000	0.000
50	B	50	TYR	0	-0.145	-0.084	20.998	-0.025	-0.025	0.000	0.000	0.000	0.000
51	B	51	PHE	0	0.046	0.002	20.760	0.010	0.010	0.000	0.000	0.000	0.000
52	B	52	SER	0	-0.019	-0.026	19.588	-0.020	-0.020	0.000	0.000	0.000	0.000
53	B	53	PRO	0	-0.038	-0.004	16.614	0.011	0.011	0.000	0.000	0.000	0.000
54	B	54	GLY	0	0.035	0.009	18.407	0.011	0.011	0.000	0.000	0.000	0.000
55	B	55	ASN	0	-0.026	-0.013	20.462	0.004	0.004	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.869	-0.940	22.490	0.053	0.053	0.000	0.000	0.000	0.000
57	B	57	ASP	-1	-0.822	-0.873	24.217	-0.031	-0.031	0.000	0.000	0.000	0.000
58	B	58	PHE	0	-0.040	-0.030	24.012	-0.007	-0.007	0.000	0.000	0.000	0.000
59	B	59	LYS	1	0.940	0.990	25.761	0.058	0.058	0.000	0.000	0.000	0.000
60	B	60	TYR	0	0.043	0.032	26.318	-0.010	-0.010	0.000	0.000	0.000	0.000
61	B	61	ASN	0	-0.035	-0.017	28.256	0.008	0.008	0.000	0.000	0.000	0.000
62	B	62	GLU	-1	-0.767	-0.886	29.878	-0.040	-0.040	0.000	0.000	0.000	0.000
63	B	63	ARG	1	0.794	0.890	31.078	0.086	0.086	0.000	0.000	0.000	0.000
64	B	64	PHE	0	-0.035	-0.034	28.516	-0.002	-0.002	0.000	0.000	0.000	0.000
65	B	65	LYS	1	0.833	0.907	31.202	0.039	0.039	0.000	0.000	0.000	0.000
66	B	66	GLY	0	0.041	0.038	32.529	0.002	0.002	0.000	0.000	0.000	0.000
67	B	67	LYS	1	0.733	0.874	30.898	0.057	0.057	0.000	0.000	0.000	0.000
68	B	68	ALA	0	0.005	-0.007	27.380	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	69	THR	0	-0.003	0.003	28.266	0.005	0.005	0.000	0.000	0.000	0.000
70	B	70	LEU	0	-0.029	-0.006	22.965	-0.005	-0.005	0.000	0.000	0.000	0.000
71	B	71	THR	0	0.013	0.000	23.306	0.013	0.013	0.000	0.000	0.000	0.000
72	B	72	ALA	0	-0.030	-0.021	18.841	-0.019	-0.019	0.000	0.000	0.000	0.000
73	B	73	ASP	-1	-0.809	-0.876	18.947	0.157	0.157	0.000	0.000	0.000	0.000
74	B	74	THR	0	0.036	-0.010	16.996	0.000	0.000	0.000	0.000	0.000	0.000
75	B	75	SER	0	-0.020	-0.015	16.206	0.041	0.041	0.000	0.000	0.000	0.000
76	B	76	ALA	0	-0.024	0.002	16.443	0.057	0.057	0.000	0.000	0.000	0.000
77	B	77	SER	0	-0.018	-0.009	10.981	0.012	0.012	0.000	0.000	0.000	0.000
78	B	78	THR	0	-0.011	-0.013	13.077	-0.091	-0.091	0.000	0.000	0.000	0.000
79	B	79	ALA	0	0.024	0.019	15.627	0.028	0.028	0.000	0.000	0.000	0.000
80	B	80	TYR	0	-0.020	-0.034	18.074	-0.020	-0.020	0.000	0.000	0.000	0.000
81	B	81	VAL	0	-0.011	0.002	21.031	0.002	0.002	0.000	0.000	0.000	0.000
82	B	82	GLU	-1	-0.839	-0.907	23.672	-0.014	-0.014	0.000	0.000	0.000	0.000
83	B	83	LEU	0	-0.030	-0.004	25.447	0.001	0.001	0.000	0.000	0.000	0.000
84	B	84	SER	0	0.030	-0.004	29.288	0.005	0.005	0.000	0.000	0.000	0.000
85	B	85	SER	0	0.007	0.004	33.090	-0.005	-0.005	0.000	0.000	0.000	0.000
86	B	86	LEU	0	-0.016	-0.008	30.229	-0.003	-0.003	0.000	0.000	0.000	0.000
87	B	87	ARG	1	0.862	0.904	34.324	0.053	0.053	0.000	0.000	0.000	0.000
88	B	88	SER	0	0.041	0.014	34.099	-0.004	-0.004	0.000	0.000	0.000	0.000
89	B	89	GLU	-1	-0.822	-0.898	33.677	-0.063	-0.063	0.000	0.000	0.000	0.000
90	B	90	ASP	-1	-0.778	-0.877	30.360	-0.073	-0.073	0.000	0.000	0.000	0.000
91	B	91	THR	0	-0.004	0.015	29.129	-0.006	-0.006	0.000	0.000	0.000	0.000
92	B	92	ALA	0	-0.026	-0.014	26.324	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	93	VAL	0	-0.008	0.016	20.466	0.003	0.003	0.000	0.000	0.000	0.000
94	B	94	TYR	0	-0.010	-0.028	21.652	0.007	0.007	0.000	0.000	0.000	0.000
95	B	95	PHE	0	0.008	0.010	16.266	-0.013	-0.013	0.000	0.000	0.000	0.000
96	B	97	THR	0	0.023	-0.017	13.485	-0.047	-0.047	0.000	0.000	0.000	0.000
97	B	98	ARG	1	0.895	0.969	7.589	0.231	0.231	0.000	0.000	0.000	0.000
98	B	99	SER	0	0.020	0.010	13.397	0.001	0.001	0.000	0.000	0.000	0.000
99	B	100	LEU	0	0.021	0.008	16.046	-0.014	-0.014	0.000	0.000	0.000	0.000
100	B	101	ASN	0	-0.029	-0.004	13.961	-0.004	-0.004	0.000	0.000	0.000	0.000
101	B	102	MET	0	-0.002	0.010	14.315	-0.012	-0.012	0.000	0.000	0.000	0.000
102	B	103	ALA	0	0.003	0.004	10.937	-0.020	-0.020	0.000	0.000	0.000	0.000
103	B	104	TYR	0	-0.008	-0.006	4.925	-0.160	-0.160	0.000	0.000	0.000	0.000
104	B	105	TRP	0	-0.002	-0.019	9.855	0.097	0.097	0.000	0.000	0.000	0.000
105	B	106	GLY	0	0.030	0.027	10.406	-0.133	-0.133	0.000	0.000	0.000	0.000
106	B	107	GLN	0	-0.029	-0.018	12.621	-0.041	-0.041	0.000	0.000	0.000	0.000
107	B	108	GLY	0	-0.001	0.005	14.037	0.037	0.037	0.000	0.000	0.000	0.000
108	B	109	THR	0	-0.043	-0.035	17.470	-0.006	-0.006	0.000	0.000	0.000	0.000
109	B	110	LEU	0	-0.029	-0.011	20.522	0.009	0.009	0.000	0.000	0.000	0.000
110	B	111	VAL	0	0.042	0.024	23.778	0.009	0.009	0.000	0.000	0.000	0.000
111	B	112	THR	0	-0.009	-0.018	26.774	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	113	VAL	0	-0.007	0.003	30.221	0.007	0.007	0.000	0.000	0.000	0.000
113	B	114	SER	0	0.007	-0.003	33.307	0.002	0.002	0.000	0.000	0.000	0.000
114	B	115	SER	0	0.026	-0.002	36.156	0.002	0.002	0.000	0.000	0.000	0.000
115	B	116	ALA	0	-0.018	0.008	36.730	0.004	0.004	0.000	0.000	0.000	0.000
116	B	117	SER	0	-0.002	0.004	36.101	0.002	0.002	0.000	0.000	0.000	0.000
117	B	118	THR	0	-0.015	-0.041	30.713	-0.005	-0.005	0.000	0.000	0.000	0.000
118	B	119	LYS	1	0.836	0.904	33.306	0.054	0.054	0.000	0.000	0.000	0.000
119	B	120	GLY	0	0.070	0.048	31.904	-0.007	-0.007	0.000	0.000	0.000	0.000
120	B	121	PRO	0	-0.066	-0.028	30.495	0.003	0.003	0.000	0.000	0.000	0.000
121	B	122	SER	0	0.005	-0.006	33.697	0.007	0.007	0.000	0.000	0.000	0.000
122	B	123	VAL	0	-0.012	0.002	32.533	-0.004	-0.004	0.000	0.000	0.000	0.000
123	B	124	PHE	0	0.015	0.003	35.724	0.006	0.006	0.000	0.000	0.000	0.000
124	B	125	PRO	0	0.021	0.010	37.360	-0.005	-0.005	0.000	0.000	0.000	0.000
125	B	126	LEU	0	-0.019	-0.007	36.201	0.003	0.003	0.000	0.000	0.000	0.000
126	B	127	ALA	0	0.039	0.013	38.944	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	128	PRO	0	0.033	0.029	39.847	0.000	0.000	0.000	0.000	0.000	0.000
128	B	129	SER	0	-0.051	-0.018	41.707	0.003	0.003	0.000	0.000	0.000	0.000
129	B	130	SER	0	0.046	-0.007	45.067	0.002	0.002	0.000	0.000	0.000	0.000
130	B	131	LYS	1	0.963	0.987	44.351	0.040	0.040	0.000	0.000	0.000	0.000
131	B	132	SER	0	0.017	0.002	45.469	0.002	0.002	0.000	0.000	0.000	0.000
132	B	133	THR	0	-0.004	0.027	47.217	0.000	0.000	0.000	0.000	0.000	0.000
133	B	134	SER	0	0.002	-0.012	42.737	0.001	0.001	0.000	0.000	0.000	0.000
134	B	135	GLY	0	0.033	0.019	44.650	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	136	GLY	0	-0.005	0.006	42.573	0.001	0.001	0.000	0.000	0.000	0.000
136	B	137	THR	0	-0.007	-0.003	37.593	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	138	ALA	0	-0.019	0.019	38.998	0.003	0.003	0.000	0.000	0.000	0.000
138	B	139	ALA	0	0.018	0.013	36.928	-0.005	-0.005	0.000	0.000	0.000	0.000
139	B	140	LEU	0	-0.021	-0.005	34.580	0.007	0.007	0.000	0.000	0.000	0.000
140	B	141	GLY	0	0.060	0.006	34.028	-0.008	-0.008	0.000	0.000	0.000	0.000
141	B	142	CYS	0	-0.076	0.003	29.485	0.002	0.002	0.000	0.000	0.000	0.000
142	B	143	LEU	0	0.036	0.042	33.635	-0.007	-0.007	0.000	0.000	0.000	0.000
143	B	144	VAL	0	-0.034	-0.022	30.363	0.006	0.006	0.000	0.000	0.000	0.000
144	B	145	LYS	1	0.913	0.913	33.691	0.050	0.050	0.000	0.000	0.000	0.000
145	B	146	ASP	-1	-0.796	-0.866	36.254	-0.050	-0.050	0.000	0.000	0.000	0.000
146	B	147	TYR	0	0.015	0.015	29.825	0.004	0.004	0.000	0.000	0.000	0.000
147	B	148	PHE	0	0.040	0.021	32.500	-0.003	-0.003	0.000	0.000	0.000	0.000
148	B	149	PRO	0	0.032	0.032	28.508	0.007	0.007	0.000	0.000	0.000	0.000
149	B	150	GLU	-1	-0.847	-0.909	26.646	-0.127	-0.127	0.000	0.000	0.000	0.000
150	B	151	PRO	0	0.011	0.004	22.361	0.003	0.003	0.000	0.000	0.000	0.000
151	B	152	VAL	0	-0.004	-0.013	25.557	0.009	0.009	0.000	0.000	0.000	0.000
152	B	153	THR	0	-0.064	-0.040	20.692	-0.020	-0.020	0.000	0.000	0.000	0.000
153	B	154	VAL	0	0.000	-0.007	23.937	0.016	0.016	0.000	0.000	0.000	0.000
154	B	155	SER	0	-0.018	0.004	22.790	-0.017	-0.017	0.000	0.000	0.000	0.000
155	B	156	TRP	0	0.044	0.015	24.909	0.020	0.020	0.000	0.000	0.000	0.000
156	B	157	ASN	0	-0.011	-0.019	26.032	-0.009	-0.009	0.000	0.000	0.000	0.000
157	B	158	SER	0	0.000	-0.012	24.017	0.004	0.004	0.000	0.000	0.000	0.000
158	B	159	GLY	0	-0.002	0.011	21.657	-0.006	-0.006	0.000	0.000	0.000	0.000
159	B	160	ALA	0	-0.014	0.002	22.571	-0.015	-0.015	0.000	0.000	0.000	0.000
160	B	161	LEU	0	-0.057	-0.018	24.677	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	162	THR	0	0.026	-0.003	21.601	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	163	SER	0	0.040	0.013	24.772	-0.003	-0.003	0.000	0.000	0.000	0.000
163	B	164	GLY	0	0.044	0.016	26.752	0.011	0.011	0.000	0.000	0.000	0.000
164	B	165	VAL	0	-0.051	-0.020	26.338	0.012	0.012	0.000	0.000	0.000	0.000
165	B	166	HIS	0	0.004	0.006	27.638	-0.012	-0.012	0.000	0.000	0.000	0.000
166	B	167	THR	0	-0.004	0.000	25.917	0.017	0.017	0.000	0.000	0.000	0.000
167	B	168	PHE	0	-0.005	0.009	27.614	-0.009	-0.009	0.000	0.000	0.000	0.000
168	B	169	PRO	0	0.032	-0.003	28.420	-0.002	-0.002	0.000	0.000	0.000	0.000
169	B	170	ALA	0	-0.014	0.007	29.069	0.009	0.009	0.000	0.000	0.000	0.000
170	B	171	VAL	0	0.007	0.002	30.798	0.000	0.000	0.000	0.000	0.000	0.000
171	B	172	LEU	0	-0.014	0.003	34.449	0.004	0.004	0.000	0.000	0.000	0.000
172	B	173	GLN	0	-0.034	-0.028	36.055	0.003	0.003	0.000	0.000	0.000	0.000
173	B	174	SER	0	0.032	0.004	39.603	0.000	0.000	0.000	0.000	0.000	0.000
174	B	175	SER	0	-0.002	0.001	40.798	0.001	0.001	0.000	0.000	0.000	0.000
175	B	176	GLY	0	0.016	0.010	39.348	0.003	0.003	0.000	0.000	0.000	0.000
176	B	177	LEU	0	-0.048	-0.011	36.568	-0.002	-0.002	0.000	0.000	0.000	0.000
177	B	178	TYR	0	-0.030	-0.028	30.598	0.003	0.003	0.000	0.000	0.000	0.000
178	B	179	SER	0	-0.009	-0.012	34.503	0.007	0.007	0.000	0.000	0.000	0.000
179	B	180	LEU	0	0.015	0.026	28.213	-0.004	-0.004	0.000	0.000	0.000	0.000
180	B	181	SER	0	-0.009	-0.024	32.331	0.010	0.010	0.000	0.000	0.000	0.000
181	B	182	SER	0	-0.006	0.003	28.229	-0.007	-0.007	0.000	0.000	0.000	0.000
182	B	183	VAL	0	0.029	0.006	30.939	0.010	0.010	0.000	0.000	0.000	0.000
183	B	184	VAL	0	0.013	0.007	30.280	-0.010	-0.010	0.000	0.000	0.000	0.000
184	B	185	THR	0	-0.015	0.002	32.274	0.010	0.010	0.000	0.000	0.000	0.000
185	B	186	VAL	0	0.005	0.002	33.178	-0.005	-0.005	0.000	0.000	0.000	0.000
186	B	187	PRO	0	0.043	0.014	35.278	0.004	0.004	0.000	0.000	0.000	0.000
187	B	188	SER	0	-0.004	-0.029	38.255	0.001	0.001	0.000	0.000	0.000	0.000
188	B	189	SER	0	-0.028	-0.008	40.736	0.005	0.005	0.000	0.000	0.000	0.000
189	B	190	SER	0	0.063	0.021	36.289	0.003	0.003	0.000	0.000	0.000	0.000
190	B	191	LEU	0	-0.024	-0.008	39.017	0.002	0.002	0.000	0.000	0.000	0.000
191	B	192	GLY	0	0.012	-0.011	40.277	0.003	0.003	0.000	0.000	0.000	0.000
192	B	193	THR	0	-0.038	-0.008	39.753	0.004	0.004	0.000	0.000	0.000	0.000
193	B	194	GLN	0	-0.013	0.016	33.140	0.005	0.005	0.000	0.000	0.000	0.000
194	B	195	THR	0	-0.008	0.005	33.964	0.002	0.002	0.000	0.000	0.000	0.000
195	B	196	TYR	0	0.014	0.001	32.410	-0.007	-0.007	0.000	0.000	0.000	0.000
196	B	197	ILE	0	0.012	-0.002	29.622	0.006	0.006	0.000	0.000	0.000	0.000
197	B	199	ASN	0	0.003	-0.011	25.727	0.002	0.002	0.000	0.000	0.000	0.000
198	B	200	VAL	0	-0.007	-0.005	26.482	-0.015	-0.015	0.000	0.000	0.000	0.000
199	B	201	ASN	0	-0.003	-0.010	23.186	-0.003	-0.003	0.000	0.000	0.000	0.000
200	B	202	HIS	0	0.008	-0.017	25.588	-0.011	-0.011	0.000	0.000	0.000	0.000
201	B	203	LYS	1	0.950	0.965	19.287	0.172	0.172	0.000	0.000	0.000	0.000
202	B	204	PRO	0	0.080	0.046	24.725	0.013	0.013	0.000	0.000	0.000	0.000
203	B	205	SER	0	-0.015	0.012	27.199	0.008	0.008	0.000	0.000	0.000	0.000
204	B	206	ASN	0	-0.027	-0.001	25.913	0.002	0.002	0.000	0.000	0.000	0.000
205	B	207	THR	0	0.030	0.035	27.635	0.008	0.008	0.000	0.000	0.000	0.000
206	B	208	LYS	1	0.862	0.896	25.968	0.026	0.026	0.000	0.000	0.000	0.000
207	B	209	VAL	0	-0.031	0.000	28.714	0.010	0.010	0.000	0.000	0.000	0.000
208	B	210	ASP	-1	-0.779	-0.877	28.276	-0.067	-0.067	0.000	0.000	0.000	0.000
209	B	211	LYS	1	0.879	0.941	31.265	0.053	0.053	0.000	0.000	0.000	0.000
210	B	212	LYS	1	0.882	0.929	33.968	0.030	0.030	0.000	0.000	0.000	0.000
211	B	213	VAL	0	-0.050	-0.030	35.170	0.003	0.003	0.000	0.000	0.000	0.000
212	B	214	GLU	-1	-0.821	-0.904	37.574	-0.038	-0.038	0.000	0.000	0.000	0.000
213	B	215	PRO	0	-0.004	-0.025	40.603	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	216	LYS	1	0.895	0.947	43.614	0.052	0.052	0.000	0.000	0.000	0.000
215	B	217	SER	0	0.030	0.029	46.436	0.001	0.001	0.000	0.000	0.000	0.000
216	B	218	CYS	0	-0.028	-0.012	49.179	0.001	0.001	0.000	0.000	0.000	0.000
217	B	239	GLN	0	-0.035	-0.029	62.442	0.001	0.001	0.000	0.000	0.000	0.000
218	B	240	PRO	0	0.028	0.023	63.478	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	241	ARG	1	0.740	0.852	55.795	0.038	0.038	0.000	0.000	0.000	0.000
220	B	242	GLU	-1	-0.809	-0.918	61.072	-0.036	-0.036	0.000	0.000	0.000	0.000
221	B	243	PRO	0	-0.012	0.004	60.241	-0.002	-0.002	0.000	0.000	0.000	0.000
222	B	244	GLN	0	-0.053	-0.019	55.742	-0.002	-0.002	0.000	0.000	0.000	0.000
223	B	245	VAL	0	0.056	0.027	58.212	-0.001	-0.001	0.000	0.000	0.000	0.000
224	B	246	TYR	0	-0.047	-0.038	52.773	-0.002	-0.002	0.000	0.000	0.000	0.000
225	B	247	THR	0	0.025	0.010	56.994	0.000	0.000	0.000	0.000	0.000	0.000
226	B	248	LEU	0	-0.051	-0.028	53.340	-0.002	-0.002	0.000	0.000	0.000	0.000
227	B	249	PRO	0	-0.002	0.001	54.370	0.002	0.002	0.000	0.000	0.000	0.000
228	B	250	PRO	0	0.025	0.033	56.245	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	251	SER	0	-0.001	-0.026	52.837	-0.002	-0.002	0.000	0.000	0.000	0.000
230	B	252	ARG	1	0.949	0.954	51.488	0.061	0.061	0.000	0.000	0.000	0.000
231	B	253	ASP	-1	-0.810	-0.881	52.182	-0.059	-0.059	0.000	0.000	0.000	0.000
232	B	254	GLU	-1	-0.795	-0.862	55.078	-0.043	-0.043	0.000	0.000	0.000	0.000
233	B	255	LEU	0	-0.007	0.003	56.296	0.002	0.002	0.000	0.000	0.000	0.000
234	B	256	THR	0	-0.048	-0.030	57.343	0.000	0.000	0.000	0.000	0.000	0.000
235	B	257	LYS	1	0.907	0.965	59.738	0.047	0.047	0.000	0.000	0.000	0.000
236	B	258	ASN	0	-0.048	-0.026	63.017	0.000	0.000	0.000	0.000	0.000	0.000
237	B	259	GLN	0	0.003	-0.023	66.239	0.000	0.000	0.000	0.000	0.000	0.000
238	B	260	VAL	0	-0.044	-0.008	61.549	-0.001	-0.001	0.000	0.000	0.000	0.000
239	B	261	SER	0	-0.019	-0.053	60.591	0.002	0.002	0.000	0.000	0.000	0.000
240	B	262	LEU	0	-0.037	0.003	60.400	-0.002	-0.002	0.000	0.000	0.000	0.000
241	B	263	THR	0	0.019	0.002	58.209	0.002	0.002	0.000	0.000	0.000	0.000
242	B	264	CYS	0	-0.076	-0.013	59.750	0.000	0.000	0.000	0.000	0.000	0.000
243	B	265	LEU	0	-0.022	0.017	54.197	0.001	0.001	0.000	0.000	0.000	0.000
244	B	266	VAL	0	0.020	0.008	58.456	0.000	0.000	0.000	0.000	0.000	0.000
245	B	267	LYS	1	0.956	0.967	51.919	0.051	0.051	0.000	0.000	0.000	0.000
246	B	268	GLY	0	0.020	0.024	56.877	0.000	0.000	0.000	0.000	0.000	0.000
247	B	269	PHE	0	0.011	0.015	57.483	0.000	0.000	0.000	0.000	0.000	0.000
248	B	270	TYR	0	0.057	0.016	61.288	0.000	0.000	0.000	0.000	0.000	0.000
249	B	271	PRO	0	0.058	0.040	63.737	0.000	0.000	0.000	0.000	0.000	0.000
250	B	272	SER	0	-0.033	-0.036	65.410	-0.001	-0.001	0.000	0.000	0.000	0.000
251	B	273	ASP	-1	-0.896	-0.937	66.433	-0.027	-0.027	0.000	0.000	0.000	0.000
252	B	274	ILE	0	-0.018	-0.007	64.628	0.000	0.000	0.000	0.000	0.000	0.000
253	B	275	ALA	0	-0.016	0.002	68.779	0.000	0.000	0.000	0.000	0.000	0.000
254	B	276	VAL	0	-0.035	-0.032	65.282	-0.001	-0.001	0.000	0.000	0.000	0.000
255	B	277	GLU	-1	-0.935	-0.953	68.533	-0.028	-0.028	0.000	0.000	0.000	0.000
256	B	278	TRP	0	-0.032	-0.039	62.307	-0.002	-0.002	0.000	0.000	0.000	0.000
257	B	279	GLU	-1	-0.811	-0.871	69.040	-0.032	-0.032	0.000	0.000	0.000	0.000
258	B	280	SER	0	-0.058	-0.045	68.930	-0.001	-0.001	0.000	0.000	0.000	0.000
259	B	281	ASN	0	-0.011	-0.003	70.307	-0.001	-0.001	0.000	0.000	0.000	0.000
260	B	282	GLY	0	0.031	0.020	72.889	0.000	0.000	0.000	0.000	0.000	0.000
261	B	283	GLN	0	-0.032	-0.031	74.624	0.001	0.001	0.000	0.000	0.000	0.000
262	B	284	PRO	0	0.047	0.036	73.629	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	285	GLU	-1	-0.796	-0.885	69.700	-0.033	-0.033	0.000	0.000	0.000	0.000
264	B	286	ASN	0	0.022	-0.008	72.873	0.000	0.000	0.000	0.000	0.000	0.000
265	B	287	ASN	0	-0.030	-0.004	70.438	0.001	0.001	0.000	0.000	0.000	0.000
266	B	288	TYR	0	0.032	0.018	68.138	-0.002	-0.002	0.000	0.000	0.000	0.000
267	B	289	LYS	1	0.913	0.961	67.529	0.031	0.031	0.000	0.000	0.000	0.000
268	B	290	THR	0	0.013	-0.007	65.274	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	291	THR	0	-0.041	-0.011	61.828	0.000	0.000	0.000	0.000	0.000	0.000
270	B	292	PRO	0	0.035	0.006	65.050	0.000	0.000	0.000	0.000	0.000	0.000
271	B	293	PRO	0	0.025	0.020	63.631	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	294	VAL	0	-0.050	-0.015	59.018	0.001	0.001	0.000	0.000	0.000	0.000
273	B	295	LEU	0	-0.007	0.004	58.951	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	296	ASP	-1	-0.857	-0.923	53.554	-0.047	-0.047	0.000	0.000	0.000	0.000
275	B	297	SER	0	-0.085	-0.067	51.421	0.001	0.001	0.000	0.000	0.000	0.000
276	B	298	ASP	-1	-0.813	-0.868	52.906	-0.041	-0.041	0.000	0.000	0.000	0.000
277	B	299	GLY	0	-0.022	-0.003	54.302	0.001	0.001	0.000	0.000	0.000	0.000
278	B	300	SER	0	-0.100	-0.063	56.732	0.001	0.001	0.000	0.000	0.000	0.000
279	B	301	PHE	0	0.026	0.008	59.176	0.000	0.000	0.000	0.000	0.000	0.000
280	B	302	PHE	0	-0.032	-0.026	56.810	-0.001	-0.001	0.000	0.000	0.000	0.000
281	B	303	LEU	0	0.003	0.011	59.489	0.001	0.001	0.000	0.000	0.000	0.000
282	B	304	TYR	0	0.025	0.000	54.381	-0.002	-0.002	0.000	0.000	0.000	0.000
283	B	305	SER	0	0.045	0.037	61.046	0.002	0.002	0.000	0.000	0.000	0.000
284	B	306	LYS	1	0.877	0.922	61.797	0.038	0.038	0.000	0.000	0.000	0.000
285	B	307	LEU	0	0.029	0.035	64.001	0.001	0.001	0.000	0.000	0.000	0.000
286	B	308	THR	0	-0.069	-0.035	64.907	-0.002	-0.002	0.000	0.000	0.000	0.000
287	B	309	VAL	0	0.022	0.018	66.146	0.001	0.001	0.000	0.000	0.000	0.000
288	B	310	ASP	-1	-0.812	-0.911	66.618	-0.035	-0.035	0.000	0.000	0.000	0.000
289	B	311	LYS	1	0.851	0.919	61.738	0.044	0.044	0.000	0.000	0.000	0.000
290	B	312	SER	0	0.022	0.013	64.869	-0.001	-0.001	0.000	0.000	0.000	0.000
291	B	313	ARG	1	0.861	0.898	67.093	0.033	0.033	0.000	0.000	0.000	0.000
292	B	314	TRP	0	0.041	0.021	58.389	0.000	0.000	0.000	0.000	0.000	0.000
293	B	315	GLN	0	-0.029	-0.039	60.411	-0.001	-0.001	0.000	0.000	0.000	0.000
294	B	316	GLN	0	-0.040	-0.017	63.615	-0.001	-0.001	0.000	0.000	0.000	0.000
295	B	317	GLY	0	-0.027	-0.001	63.352	0.000	0.000	0.000	0.000	0.000	0.000
296	B	318	ASN	0	-0.045	-0.012	64.304	0.000	0.000	0.000	0.000	0.000	0.000
297	B	319	VAL	0	0.003	0.003	64.593	-0.001	-0.001	0.000	0.000	0.000	0.000
298	B	320	PHE	0	0.000	0.000	64.743	0.001	0.001	0.000	0.000	0.000	0.000
299	B	321	SER	0	0.036	0.017	64.671	-0.002	-0.002	0.000	0.000	0.000	0.000
300	B	323	SER	0	0.008	0.002	65.730	0.000	0.000	0.000	0.000	0.000	0.000
301	B	324	VAL	0	-0.004	-0.015	63.904	0.000	0.000	0.000	0.000	0.000	0.000
302	B	325	MET	0	-0.013	-0.001	67.342	0.000	0.000	0.000	0.000	0.000	0.000
303	B	326	HIS	0	0.022	-0.017	65.739	0.000	0.000	0.000	0.000	0.000	0.000
304	B	327	GLU	-1	-0.880	-0.947	68.687	-0.027	-0.027	0.000	0.000	0.000	0.000
305	B	328	ALA	0	-0.032	-0.008	64.985	0.000	0.000	0.000	0.000	0.000	0.000
306	B	329	LEU	0	-0.064	-0.013	64.229	-0.001	-0.001	0.000	0.000	0.000	0.000
307	B	330	HIS	0	-0.023	-0.016	66.279	0.001	0.001	0.000	0.000	0.000	0.000
308	B	331	ASN	0	-0.049	-0.019	68.078	0.001	0.001	0.000	0.000	0.000	0.000
309	B	332	HIS	0	0.028	0.012	70.381	0.000	0.000	0.000	0.000	0.000	0.000
310	B	333	TYR	0	0.042	0.010	69.791	0.000	0.000	0.000	0.000	0.000	0.000
311	B	334	THR	0	-0.028	-0.011	64.066	0.000	0.000	0.000	0.000	0.000	0.000
312	B	335	GLN	0	0.012	-0.014	66.024	0.000	0.000	0.000	0.000	0.000	0.000
313	B	336	LYS	1	0.840	0.911	56.030	0.046	0.046	0.000	0.000	0.000	0.000
314	B	337	SER	0	0.025	0.007	62.411	0.000	0.000	0.000	0.000	0.000	0.000
315	B	338	LEU	0	-0.063	-0.027	58.320	-0.002	-0.002	0.000	0.000	0.000	0.000
316	B	339	SER	0	0.032	0.011	60.031	0.002	0.002	0.000	0.000	0.000	0.000
317	B	340	LEU	0	-0.007	0.014	57.593	-0.002	-0.002	0.000	0.000	0.000	0.000
318	B	341	SER	0	0.035	0.017	54.929	0.001	0.001	0.000	0.000	0.000	0.000
319	B	342	PRO	0	0.033	0.020	56.017	-0.002	-0.002	0.000	0.000	0.000	0.000
320	B	343	GLY	0	-0.012	-0.005	52.495	-0.001	-0.001	0.000	0.000	0.000	0.000
321	B	344	LYS	1	0.915	0.959	48.287	0.059	0.059	0.000	0.000	0.000	0.000

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