FMO DATABASE

FMODB ID: NNLKQ

Calculation Name: 3CWV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CWV

Chain ID: A

ChEMBL ID:

UniProt ID: Q1CZR7

Base Structure: X-ray

Registration Date: 2023-09-23

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	349
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5271816.85387
FMO2-HF: Nuclear repulsion	5137700.337753
FMO2-HF: Total energy	-134116.516117
FMO2-MP2: Total energy	-134508.533125

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(A:8:GLY)

Summations of interaction energy for fragment #1(A:8: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.
-4.56	-18.789	35.22	-10.857	-10.136	0.01

Interaction energy analysis for fragmet #1(A:8:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.031

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	A	10	ILE	0	0.002	0.003	3.681	3.619	5.570	0.196	-0.894	-1.254	0.006
4	A	11	VAL	0	0.059	0.031	2.029	1.513	1.458	3.082	-1.235	-1.793	-0.002
5	A	12	GLU	-1	-0.798	-0.907	1.529	-2.267	-13.376	22.814	-6.772	-4.933	0.000
6	A	13	ASN	0	-0.112	-0.056	3.374	-4.226	-4.295	0.079	0.382	-0.392	0.003
7	A	14	VAL	0	-0.004	-0.005	6.113	-0.869	-0.869	0.000	0.000	0.000	0.000
8	A	15	ARG	1	0.870	0.927	5.395	-1.043	-1.043	0.000	0.000	0.000	0.000
9	A	16	LYS	1	0.922	0.983	7.507	-1.393	-1.393	0.000	0.000	0.000	0.000
10	A	17	ARG	1	0.880	0.934	9.305	-0.882	-0.882	0.000	0.000	0.000	0.000
11	A	18	PRO	0	0.132	0.073	11.494	-0.049	-0.049	0.000	0.000	0.000	0.000
12	A	19	GLY	0	0.035	0.019	12.692	-0.057	-0.057	0.000	0.000	0.000	0.000
13	A	20	MET	0	-0.084	-0.047	13.928	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	21	TYR	0	-0.039	-0.017	10.529	0.040	0.040	0.000	0.000	0.000	0.000
15	A	22	CYS	0	-0.025	-0.009	14.342	-0.047	-0.047	0.000	0.000	0.000	0.000
16	A	23	GLY	0	-0.032	0.000	16.510	-0.043	-0.043	0.000	0.000	0.000	0.000
17	A	24	ASP	-1	-0.818	-0.915	19.084	0.196	0.196	0.000	0.000	0.000	0.000
18	A	25	VAL	0	0.021	-0.005	15.789	0.020	0.020	0.000	0.000	0.000	0.000
19	A	26	GLY	0	0.083	0.053	18.698	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	27	GLU	-1	-0.794	-0.913	21.526	0.095	0.095	0.000	0.000	0.000	0.000
21	A	28	TYR	0	-0.012	0.013	21.464	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	29	GLY	0	0.036	0.016	19.155	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	30	LEU	0	-0.010	0.006	18.713	0.001	0.001	0.000	0.000	0.000	0.000
24	A	31	HIS	0	-0.024	-0.032	20.033	-0.028	-0.028	0.000	0.000	0.000	0.000
25	A	32	HIS	0	-0.060	-0.040	18.916	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	33	LEU	0	0.009	0.036	14.368	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	34	VAL	0	0.013	0.014	17.479	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	35	TYR	0	-0.026	-0.029	20.413	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	36	PHE	0	0.058	0.027	15.205	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	37	LEU	0	0.002	0.000	17.087	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	38	LEU	0	-0.019	-0.015	19.147	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	39	ASP	-1	-0.908	-0.953	20.387	0.037	0.037	0.000	0.000	0.000	0.000
33	A	40	VAL	0	-0.084	-0.035	17.313	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	41	ALA	0	0.025	0.011	20.456	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	42	TYR	0	0.024	0.010	23.700	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	43	GLU	-1	-0.825	-0.882	22.270	-0.034	-0.034	0.000	0.000	0.000	0.000
37	A	44	GLU	-1	-0.897	-0.960	22.533	-0.102	-0.102	0.000	0.000	0.000	0.000
38	A	45	ALA	0	-0.010	-0.005	25.379	0.000	0.000	0.000	0.000	0.000	0.000
39	A	46	ARG	1	0.761	0.864	26.191	0.030	0.030	0.000	0.000	0.000	0.000
40	A	47	ARG	1	0.879	0.941	26.226	0.065	0.065	0.000	0.000	0.000	0.000
41	A	48	GLY	0	0.020	0.026	29.271	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	49	GLU	-1	-0.950	-0.987	27.004	-0.079	-0.079	0.000	0.000	0.000	0.000
43	A	50	CYS	0	-0.101	-0.046	26.610	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	51	ARG	1	0.941	0.967	28.738	0.057	0.057	0.000	0.000	0.000	0.000
45	A	52	ASP	-1	-0.832	-0.919	29.967	-0.039	-0.039	0.000	0.000	0.000	0.000
46	A	53	VAL	0	0.037	0.014	25.569	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	54	VAL	0	-0.050	-0.028	26.883	0.007	0.007	0.000	0.000	0.000	0.000
48	A	55	LEU	0	0.007	0.009	23.610	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	56	GLU	-1	-0.925	-0.965	25.243	-0.031	-0.031	0.000	0.000	0.000	0.000
50	A	57	VAL	0	-0.002	0.004	24.941	0.002	0.002	0.000	0.000	0.000	0.000
51	A	58	GLY	0	0.047	0.034	25.650	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	59	GLY	0	-0.040	-0.042	27.090	0.007	0.007	0.000	0.000	0.000	0.000
53	A	60	ASP	-1	-0.879	-0.930	23.764	0.003	0.003	0.000	0.000	0.000	0.000
54	A	61	GLY	0	-0.009	0.002	23.379	0.005	0.005	0.000	0.000	0.000	0.000
55	A	62	SER	0	-0.076	-0.034	20.827	0.006	0.006	0.000	0.000	0.000	0.000
56	A	63	ILE	0	-0.002	0.005	19.963	0.004	0.004	0.000	0.000	0.000	0.000
57	A	64	ALA	0	-0.004	-0.018	20.411	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	65	LEU	0	-0.013	0.002	20.870	0.011	0.011	0.000	0.000	0.000	0.000
59	A	66	PHE	0	-0.014	-0.010	21.777	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	67	CYS	0	-0.022	0.001	23.500	0.014	0.014	0.000	0.000	0.000	0.000
61	A	68	THR	0	0.012	0.002	25.287	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	69	SER	0	0.012	0.001	25.261	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	70	ARG	1	0.928	0.959	27.353	0.069	0.069	0.000	0.000	0.000	0.000
64	A	71	THR	0	-0.004	0.003	25.478	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	72	VAL	0	0.009	0.027	20.363	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	73	THR	0	0.035	0.012	20.342	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	74	ALA	0	0.070	0.020	18.598	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	75	GLU	-1	-0.889	-0.941	16.660	-0.376	-0.376	0.000	0.000	0.000	0.000
69	A	76	ASN	0	-0.021	-0.018	15.537	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	77	LEU	0	-0.006	-0.007	14.786	-0.033	-0.033	0.000	0.000	0.000	0.000
71	A	78	VAL	0	0.044	0.031	11.623	-0.053	-0.053	0.000	0.000	0.000	0.000
72	A	79	ARG	1	0.931	0.969	10.624	0.280	0.280	0.000	0.000	0.000	0.000
73	A	80	VAL	0	-0.014	-0.012	10.135	-0.128	-0.128	0.000	0.000	0.000	0.000
74	A	81	ALA	0	-0.015	0.003	9.487	0.022	0.022	0.000	0.000	0.000	0.000
75	A	82	THR	0	-0.025	-0.010	5.461	-0.097	-0.097	0.000	0.000	0.000	0.000
76	A	83	GLY	0	-0.016	-0.018	5.747	-0.323	-0.323	0.000	0.000	0.000	0.000
77	A	84	ALA	0	-0.031	-0.007	7.883	0.167	0.167	0.000	0.000	0.000	0.000
78	A	85	GLY	0	0.021	-0.005	11.093	0.059	0.059	0.000	0.000	0.000	0.000
79	A	86	PHE	0	-0.033	-0.013	9.508	0.091	0.091	0.000	0.000	0.000	0.000
80	A	87	LEU	0	-0.038	-0.030	12.307	0.015	0.015	0.000	0.000	0.000	0.000
81	A	88	GLY	0	0.040	0.025	14.883	0.003	0.003	0.000	0.000	0.000	0.000
82	A	89	ARG	1	0.867	0.969	11.250	0.076	0.076	0.000	0.000	0.000	0.000
83	A	90	PRO	0	-0.014	-0.010	13.222	-0.047	-0.047	0.000	0.000	0.000	0.000
84	A	91	PRO	0	0.063	0.009	16.632	0.003	0.003	0.000	0.000	0.000	0.000
85	A	92	GLY	0	-0.018	-0.023	19.445	-0.021	-0.021	0.000	0.000	0.000	0.000
86	A	93	ASP	-1	-0.929	-0.956	20.127	-0.089	-0.089	0.000	0.000	0.000	0.000
87	A	94	GLY	0	0.011	-0.003	19.152	-0.027	-0.027	0.000	0.000	0.000	0.000
88	A	95	TRP	0	0.064	0.030	16.626	0.011	0.011	0.000	0.000	0.000	0.000
89	A	96	GLY	0	0.031	0.005	16.309	-0.031	-0.031	0.000	0.000	0.000	0.000
90	A	97	TRP	0	-0.024	0.020	15.309	-0.028	-0.028	0.000	0.000	0.000	0.000
91	A	98	ASP	-1	-0.915	-0.959	15.560	0.015	0.015	0.000	0.000	0.000	0.000
92	A	99	SER	0	-0.089	-0.053	15.263	0.035	0.035	0.000	0.000	0.000	0.000
93	A	100	MET	0	0.023	0.006	13.704	0.004	0.004	0.000	0.000	0.000	0.000
94	A	101	LEU	0	0.041	0.016	12.592	0.038	0.038	0.000	0.000	0.000	0.000
95	A	102	VAL	0	0.019	0.003	6.891	0.015	0.015	0.000	0.000	0.000	0.000
96	A	103	VAL	0	-0.003	0.000	8.794	0.090	0.090	0.000	0.000	0.000	0.000
97	A	104	SER	0	-0.017	-0.024	10.768	0.053	0.053	0.000	0.000	0.000	0.000
98	A	105	LEU	0	-0.024	0.011	9.462	0.008	0.008	0.000	0.000	0.000	0.000
99	A	106	ALA	0	0.011	0.024	6.686	-0.036	-0.036	0.000	0.000	0.000	0.000
100	A	107	LEU	0	-0.039	-0.018	7.874	0.105	0.105	0.000	0.000	0.000	0.000
101	A	108	SER	0	-0.021	-0.016	10.705	-0.053	-0.053	0.000	0.000	0.000	0.000
102	A	109	SER	0	0.015	0.000	10.901	0.000	0.000	0.000	0.000	0.000	0.000
103	A	110	ARG	1	0.949	0.978	12.729	-0.033	-0.033	0.000	0.000	0.000	0.000
104	A	111	TYR	0	-0.009	-0.005	8.663	0.045	0.045	0.000	0.000	0.000	0.000
105	A	112	GLN	0	-0.035	-0.024	14.778	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	113	VAL	0	-0.016	-0.006	14.301	0.025	0.025	0.000	0.000	0.000	0.000
107	A	114	ASP	-1	-0.783	-0.863	17.160	-0.160	-0.160	0.000	0.000	0.000	0.000
108	A	115	ILE	0	0.005	-0.006	17.451	0.005	0.005	0.000	0.000	0.000	0.000
109	A	116	TRP	0	-0.017	-0.023	21.739	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	117	ALA	0	0.043	-0.012	25.402	0.002	0.002	0.000	0.000	0.000	0.000
111	A	118	ASP	-1	-0.932	-0.948	27.105	-0.129	-0.129	0.000	0.000	0.000	0.000
112	A	119	GLY	0	-0.032	-0.014	30.202	0.001	0.001	0.000	0.000	0.000	0.000
113	A	120	ARG	1	0.935	0.962	27.312	0.135	0.135	0.000	0.000	0.000	0.000
114	A	121	GLN	0	0.065	0.025	23.729	0.008	0.008	0.000	0.000	0.000	0.000
115	A	122	TRP	0	-0.078	-0.034	17.428	0.026	0.026	0.000	0.000	0.000	0.000
116	A	123	ARG	1	0.889	0.922	18.809	0.147	0.147	0.000	0.000	0.000	0.000
117	A	124	VAL	0	-0.012	0.001	12.547	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	125	MET	0	0.009	0.014	14.761	0.031	0.031	0.000	0.000	0.000	0.000
119	A	126	GLY	0	0.036	0.011	11.028	-0.098	-0.098	0.000	0.000	0.000	0.000
120	A	127	GLU	-1	-0.949	-0.980	10.125	-0.095	-0.095	0.000	0.000	0.000	0.000
121	A	128	HIS	0	-0.016	-0.030	8.266	-0.055	-0.055	0.000	0.000	0.000	0.000
122	A	129	GLY	0	-0.009	0.010	6.813	0.076	0.076	0.000	0.000	0.000	0.000
123	A	130	HIS	0	-0.084	-0.070	1.711	1.412	-3.535	9.049	-2.338	-1.764	0.003
124	A	131	PRO	0	0.008	0.017	6.208	0.253	0.253	0.000	0.000	0.000	0.000
125	A	132	GLN	0	-0.036	-0.028	9.012	-0.059	-0.059	0.000	0.000	0.000	0.000
126	A	133	GLY	0	-0.021	-0.006	10.577	0.081	0.081	0.000	0.000	0.000	0.000
127	A	134	GLU	-1	-0.932	-0.975	11.635	-0.505	-0.505	0.000	0.000	0.000	0.000
128	A	135	GLY	0	-0.004	0.005	14.063	0.043	0.043	0.000	0.000	0.000	0.000
129	A	136	ALA	0	-0.013	-0.012	16.578	0.008	0.008	0.000	0.000	0.000	0.000
130	A	137	ALA	0	-0.008	-0.001	20.385	0.005	0.005	0.000	0.000	0.000	0.000
131	A	138	VAL	0	-0.030	-0.001	23.105	0.002	0.002	0.000	0.000	0.000	0.000
132	A	139	THR	0	-0.071	-0.013	25.502	0.003	0.003	0.000	0.000	0.000	0.000
133	A	140	PRO	0	0.015	-0.020	29.123	0.001	0.001	0.000	0.000	0.000	0.000
134	A	141	MET	0	0.000	0.001	28.614	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	142	GLU	-1	-0.877	-0.932	27.052	-0.087	-0.087	0.000	0.000	0.000	0.000
136	A	143	PRO	0	-0.013	-0.015	29.558	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	144	MET	0	-0.027	0.006	28.000	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	145	PRO	0	-0.026	-0.007	26.704	0.006	0.006	0.000	0.000	0.000	0.000
139	A	146	VAL	0	-0.028	-0.006	29.965	0.007	0.007	0.000	0.000	0.000	0.000
140	A	147	SER	0	-0.014	-0.008	30.855	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	148	ALA	0	-0.002	-0.017	30.373	0.004	0.004	0.000	0.000	0.000	0.000
142	A	149	GLU	-1	-0.926	-0.964	31.220	-0.080	-0.080	0.000	0.000	0.000	0.000
143	A	150	ARG	1	0.898	0.944	25.118	0.123	0.123	0.000	0.000	0.000	0.000
144	A	151	GLY	0	0.009	-0.004	25.571	0.012	0.012	0.000	0.000	0.000	0.000
145	A	152	VAL	0	-0.023	0.004	18.973	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	153	ARG	1	0.944	0.976	21.202	0.096	0.096	0.000	0.000	0.000	0.000
147	A	154	VAL	0	0.019	0.022	15.670	-0.024	-0.024	0.000	0.000	0.000	0.000
148	A	155	HIS	0	-0.039	-0.020	17.934	0.014	0.014	0.000	0.000	0.000	0.000
149	A	156	PHE	0	0.044	0.003	14.944	-0.023	-0.023	0.000	0.000	0.000	0.000
150	A	157	VAL	0	0.020	0.007	16.122	0.012	0.012	0.000	0.000	0.000	0.000
151	A	158	PRO	0	0.006	0.016	15.507	0.010	0.010	0.000	0.000	0.000	0.000
152	A	159	ASP	-1	-0.777	-0.878	11.853	0.221	0.221	0.000	0.000	0.000	0.000
153	A	160	ALA	0	0.030	0.000	14.729	0.028	0.028	0.000	0.000	0.000	0.000
154	A	161	THR	0	-0.095	-0.056	13.909	0.016	0.016	0.000	0.000	0.000	0.000
155	A	162	ILE	0	-0.060	-0.020	10.609	0.048	0.048	0.000	0.000	0.000	0.000
156	A	163	PHE	0	-0.059	-0.041	14.402	0.010	0.010	0.000	0.000	0.000	0.000
157	A	164	GLU	-1	-0.945	-0.960	18.183	0.144	0.144	0.000	0.000	0.000	0.000
158	A	165	VAL	0	-0.016	-0.005	21.710	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	166	LEU	0	0.027	-0.008	19.497	0.007	0.007	0.000	0.000	0.000	0.000
160	A	167	ALA	0	-0.036	-0.004	22.799	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	168	PHE	0	0.012	-0.003	20.379	0.004	0.004	0.000	0.000	0.000	0.000
162	A	169	ASP	-1	-0.815	-0.926	26.235	0.044	0.044	0.000	0.000	0.000	0.000
163	A	170	ARG	1	0.981	0.969	28.677	-0.029	-0.029	0.000	0.000	0.000	0.000
164	A	171	ALA	0	0.023	0.041	30.642	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	172	ARG	1	0.757	0.872	27.026	-0.081	-0.081	0.000	0.000	0.000	0.000
166	A	173	LEU	0	0.000	0.015	24.709	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	174	SER	0	0.019	-0.008	28.459	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	175	ARG	1	0.945	0.968	31.684	-0.042	-0.042	0.000	0.000	0.000	0.000
169	A	176	ARG	1	0.972	1.008	25.009	-0.054	-0.054	0.000	0.000	0.000	0.000
170	A	177	CYS	0	-0.028	-0.012	28.600	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	178	ASN	0	-0.006	-0.002	30.214	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	179	GLU	-1	-0.930	-0.968	30.704	0.032	0.032	0.000	0.000	0.000	0.000
173	A	180	LEU	0	-0.001	0.001	26.858	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	181	ALA	0	0.009	-0.004	30.558	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	182	ALA	0	-0.007	0.004	33.553	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	183	LEU	0	-0.066	-0.028	30.621	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	184	ALA	0	-0.039	-0.015	30.749	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	185	PRO	0	0.052	0.035	32.906	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	186	GLY	0	-0.047	-0.021	36.318	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	187	LEU	0	-0.024	-0.007	29.030	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	188	ARG	1	0.906	0.961	33.291	0.030	0.030	0.000	0.000	0.000	0.000
182	A	189	VAL	0	0.042	0.026	29.288	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	190	SER	0	-0.049	-0.038	30.553	0.003	0.003	0.000	0.000	0.000	0.000
184	A	191	PHE	0	0.010	0.005	27.877	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	192	ALA	0	-0.008	-0.016	29.835	0.000	0.000	0.000	0.000	0.000	0.000
186	A	193	ASP	-1	-0.842	-0.932	29.974	0.014	0.014	0.000	0.000	0.000	0.000
187	A	194	LEU	0	0.006	-0.019	28.473	0.000	0.000	0.000	0.000	0.000	0.000
188	A	195	GLN	0	-0.055	-0.026	31.479	0.002	0.002	0.000	0.000	0.000	0.000
189	A	196	ARG	1	0.860	0.942	34.030	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	197	GLY	0	0.004	0.023	35.921	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	198	GLU	-1	-0.899	-0.939	36.059	0.006	0.006	0.000	0.000	0.000	0.000
192	A	199	ARG	1	0.968	0.960	31.693	0.026	0.026	0.000	0.000	0.000	0.000
193	A	200	THR	0	-0.005	0.020	34.639	0.000	0.000	0.000	0.000	0.000	0.000
194	A	201	LEU	0	-0.028	-0.012	34.430	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	202	TRP	0	0.021	0.001	32.484	0.002	0.002	0.000	0.000	0.000	0.000
196	A	203	HIS	0	-0.020	-0.024	35.547	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	204	LEU	0	0.012	0.008	37.136	0.001	0.001	0.000	0.000	0.000	0.000
198	A	205	PRO	0	-0.009	0.006	38.886	0.000	0.000	0.000	0.000	0.000	0.000
199	A	206	GLY	0	0.051	0.024	40.566	0.000	0.000	0.000	0.000	0.000	0.000
200	A	207	GLY	0	0.006	0.004	38.167	0.002	0.002	0.000	0.000	0.000	0.000
201	A	208	VAL	0	0.018	-0.021	36.941	0.002	0.002	0.000	0.000	0.000	0.000
202	A	209	ALA	0	0.033	0.020	39.467	0.002	0.002	0.000	0.000	0.000	0.000
203	A	210	GLN	0	0.054	0.027	41.506	0.000	0.000	0.000	0.000	0.000	0.000
204	A	211	TRP	0	0.020	-0.003	34.708	0.001	0.001	0.000	0.000	0.000	0.000
205	A	212	ALA	0	0.018	0.000	40.800	0.002	0.002	0.000	0.000	0.000	0.000
206	A	213	HIS	0	0.075	0.048	43.256	0.001	0.001	0.000	0.000	0.000	0.000
207	A	214	VAL	0	-0.001	-0.005	41.182	0.001	0.001	0.000	0.000	0.000	0.000
208	A	215	LEU	0	-0.102	-0.050	39.303	0.001	0.001	0.000	0.000	0.000	0.000
209	A	216	THR	0	-0.041	-0.029	43.385	0.001	0.001	0.000	0.000	0.000	0.000
210	A	217	GLU	-1	-0.946	-0.954	46.437	0.009	0.009	0.000	0.000	0.000	0.000
211	A	218	ALA	0	-0.040	-0.011	48.427	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	219	ARG	1	0.887	0.953	46.302	-0.020	-0.020	0.000	0.000	0.000	0.000
213	A	220	PRO	0	0.050	0.026	51.630	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	221	GLN	0	-0.014	-0.020	49.111	0.000	0.000	0.000	0.000	0.000	0.000
215	A	222	LEU	0	-0.032	-0.019	53.709	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	223	HIS	0	-0.074	-0.053	50.563	0.000	0.000	0.000	0.000	0.000	0.000
217	A	224	PRO	0	0.018	0.011	53.442	0.001	0.001	0.000	0.000	0.000	0.000
218	A	225	GLU	-1	-0.880	-0.929	49.592	0.000	0.000	0.000	0.000	0.000	0.000
219	A	226	PRO	0	-0.022	0.011	46.398	0.001	0.001	0.000	0.000	0.000	0.000
220	A	227	VAL	0	-0.019	-0.003	48.595	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	228	VAL	0	0.004	-0.007	44.813	0.001	0.001	0.000	0.000	0.000	0.000
222	A	229	PHE	0	-0.026	-0.023	44.097	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	230	ASP	-1	-0.777	-0.858	39.880	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	231	PHE	0	-0.014	-0.003	40.853	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	232	THR	0	0.014	-0.002	37.150	0.000	0.000	0.000	0.000	0.000	0.000
226	A	233	TRP	0	-0.006	-0.012	37.246	0.000	0.000	0.000	0.000	0.000	0.000
227	A	234	ASP	-1	-0.901	-0.945	36.792	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	235	GLY	0	0.007	0.000	34.556	0.000	0.000	0.000	0.000	0.000	0.000
229	A	236	LEU	0	-0.075	-0.034	32.166	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	237	ARG	1	0.854	0.900	34.310	0.012	0.012	0.000	0.000	0.000	0.000
231	A	238	VAL	0	-0.038	-0.030	35.542	0.004	0.004	0.000	0.000	0.000	0.000
232	A	239	GLN	0	0.019	0.011	35.001	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	240	CYS	0	-0.074	-0.035	38.919	0.004	0.004	0.000	0.000	0.000	0.000
234	A	241	ALA	0	0.044	0.033	41.541	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	242	LEU	0	-0.043	-0.034	43.725	0.003	0.003	0.000	0.000	0.000	0.000
236	A	243	GLN	0	0.038	0.011	46.481	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	244	TRP	0	-0.013	-0.012	48.561	0.001	0.001	0.000	0.000	0.000	0.000
238	A	245	CYS	0	-0.019	0.004	49.963	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	246	GLU	-1	-0.973	-0.992	52.786	0.013	0.013	0.000	0.000	0.000	0.000
240	A	247	ASP	-1	-0.899	-0.957	51.229	0.018	0.018	0.000	0.000	0.000	0.000
241	A	248	GLU	-1	-0.929	-0.972	52.429	0.020	0.020	0.000	0.000	0.000	0.000
242	A	249	ASP	-1	-0.964	-0.971	47.211	0.026	0.026	0.000	0.000	0.000	0.000
243	A	250	SER	0	-0.051	-0.040	46.313	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	251	THR	0	-0.042	-0.028	40.884	0.003	0.003	0.000	0.000	0.000	0.000
245	A	252	LEU	0	-0.008	0.001	40.316	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	253	LEU	0	-0.046	-0.013	36.298	0.004	0.004	0.000	0.000	0.000	0.000
247	A	254	SER	0	0.008	-0.034	35.669	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	255	PHE	0	0.023	0.000	30.648	0.004	0.004	0.000	0.000	0.000	0.000
249	A	256	ALA	0	0.012	0.004	29.404	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	257	ASN	0	0.021	-0.014	25.547	0.003	0.003	0.000	0.000	0.000	0.000
251	A	258	ALA	0	-0.012	-0.005	26.755	0.002	0.002	0.000	0.000	0.000	0.000
252	A	259	VAL	0	0.059	0.050	24.054	0.005	0.005	0.000	0.000	0.000	0.000
253	A	260	ARG	1	0.939	0.958	27.516	-0.048	-0.048	0.000	0.000	0.000	0.000
254	A	261	THR	0	-0.017	-0.002	29.386	0.005	0.005	0.000	0.000	0.000	0.000
255	A	262	VAL	0	0.006	-0.008	31.456	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	263	ARG	1	0.867	0.939	31.779	-0.073	-0.073	0.000	0.000	0.000	0.000
257	A	264	HIS	0	0.016	0.042	35.220	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	265	GLY	0	0.073	0.032	35.006	0.003	0.003	0.000	0.000	0.000	0.000
259	A	266	ALA	0	-0.019	-0.017	36.665	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	267	HIS	0	0.060	0.028	34.094	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	268	VAL	0	0.034	0.014	37.731	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	269	LYS	1	0.944	0.966	40.157	-0.027	-0.027	0.000	0.000	0.000	0.000
263	A	270	GLY	0	0.046	0.028	41.681	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	271	VAL	0	0.006	0.003	42.077	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	272	THR	0	-0.003	0.002	43.960	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	273	GLN	0	-0.036	-0.020	46.156	0.000	0.000	0.000	0.000	0.000	0.000
267	A	274	ALA	0	0.014	0.010	47.450	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	275	LEU	0	0.030	0.032	48.807	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	276	ARG	1	0.878	0.897	49.617	-0.020	-0.020	0.000	0.000	0.000	0.000
270	A	277	GLY	0	-0.050	-0.026	51.972	0.000	0.000	0.000	0.000	0.000	0.000
271	A	278	ALA	0	-0.003	0.003	53.306	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	279	LEU	0	0.038	0.019	54.121	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	280	ALA	0	-0.035	-0.008	56.399	0.000	0.000	0.000	0.000	0.000	0.000
274	A	281	LYS	1	0.929	0.961	56.554	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	282	LEU	0	-0.012	0.013	58.172	0.000	0.000	0.000	0.000	0.000	0.000
276	A	283	SER	0	-0.057	-0.030	60.663	0.000	0.000	0.000	0.000	0.000	0.000
277	A	284	GLY	0	0.016	0.013	62.637	0.000	0.000	0.000	0.000	0.000	0.000
278	A	285	GLU	-1	-0.846	-0.919	61.018	0.012	0.012	0.000	0.000	0.000	0.000
279	A	286	THR	0	-0.006	-0.006	58.663	0.000	0.000	0.000	0.000	0.000	0.000
280	A	287	ARG	1	0.915	0.938	51.371	-0.013	-0.013	0.000	0.000	0.000	0.000
281	A	288	GLY	0	-0.054	-0.006	55.116	0.001	0.001	0.000	0.000	0.000	0.000
282	A	289	ALA	0	0.031	0.024	56.524	0.001	0.001	0.000	0.000	0.000	0.000
283	A	290	PHE	0	-0.004	0.007	54.892	0.000	0.000	0.000	0.000	0.000	0.000
284	A	291	PRO	0	-0.003	0.012	52.757	0.001	0.001	0.000	0.000	0.000	0.000
285	A	292	TRP	0	0.080	0.007	45.472	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	293	ALA	0	0.015	0.004	49.613	0.000	0.000	0.000	0.000	0.000	0.000
287	A	294	ARG	1	0.912	0.980	50.522	-0.017	-0.017	0.000	0.000	0.000	0.000
288	A	295	VAL	0	-0.003	-0.008	50.860	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	296	ALA	0	-0.009	-0.012	47.546	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	297	GLN	0	0.052	0.045	49.262	0.000	0.000	0.000	0.000	0.000	0.000
291	A	298	GLY	0	0.157	0.094	50.829	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	299	LEU	0	-0.134	-0.044	46.473	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	300	THR	0	0.031	0.016	43.085	0.003	0.003	0.000	0.000	0.000	0.000
294	A	301	ALA	0	-0.013	-0.022	43.435	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	302	ILE	0	-0.029	-0.008	37.532	0.003	0.003	0.000	0.000	0.000	0.000
296	A	303	VAL	0	-0.018	-0.020	37.810	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	304	ALA	0	0.004	0.005	34.011	0.004	0.004	0.000	0.000	0.000	0.000
298	A	305	VAL	0	-0.043	-0.013	32.449	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	306	SER	0	0.004	-0.002	30.468	0.001	0.001	0.000	0.000	0.000	0.000
300	A	307	GLY	0	0.046	0.002	29.436	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	308	PRO	0	0.019	0.020	26.852	0.001	0.001	0.000	0.000	0.000	0.000
302	A	309	ARG	1	1.020	1.006	20.148	0.035	0.035	0.000	0.000	0.000	0.000
303	A	310	ARG	1	0.971	0.982	24.183	0.025	0.025	0.000	0.000	0.000	0.000
304	A	311	GLN	0	-0.053	-0.029	25.173	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	312	MET	0	-0.047	0.012	26.457	0.004	0.004	0.000	0.000	0.000	0.000
306	A	313	ALA	0	0.022	0.024	27.074	0.006	0.006	0.000	0.000	0.000	0.000
307	A	314	PHE	0	0.044	0.004	26.054	0.000	0.000	0.000	0.000	0.000	0.000
308	A	315	ALA	0	-0.009	-0.006	29.957	0.000	0.000	0.000	0.000	0.000	0.000
309	A	316	GLY	0	0.018	0.005	29.208	0.001	0.001	0.000	0.000	0.000	0.000
310	A	317	PRO	0	0.004	-0.008	24.784	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	318	THR	0	0.017	0.014	24.645	0.006	0.006	0.000	0.000	0.000	0.000
312	A	319	LYS	1	0.925	0.969	21.977	-0.097	-0.097	0.000	0.000	0.000	0.000
313	A	320	GLU	-1	-0.843	-0.911	27.419	0.083	0.083	0.000	0.000	0.000	0.000
314	A	321	LEU	0	-0.042	-0.015	30.519	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	322	LEU	0	0.002	0.000	30.883	0.002	0.002	0.000	0.000	0.000	0.000
316	A	323	ALA	0	-0.018	-0.031	32.473	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	324	ILE	0	0.024	0.024	31.676	0.000	0.000	0.000	0.000	0.000	0.000
318	A	325	PRO	0	0.035	0.010	34.353	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	326	GLY	0	0.024	0.010	37.543	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	327	LEU	0	0.011	0.013	35.568	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	328	GLU	-1	-0.887	-0.952	39.185	0.021	0.021	0.000	0.000	0.000	0.000
322	A	329	GLU	-1	-0.785	-0.897	41.616	0.009	0.009	0.000	0.000	0.000	0.000
323	A	330	ALA	0	-0.015	0.008	41.493	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	331	ILE	0	0.010	0.021	39.071	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	332	ARG	1	0.783	0.877	43.475	-0.010	-0.010	0.000	0.000	0.000	0.000
326	A	333	LYS	1	0.853	0.913	46.675	-0.006	-0.006	0.000	0.000	0.000	0.000
327	A	334	GLN	0	0.034	0.040	45.066	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	335	LEU	0	0.023	-0.001	44.106	0.000	0.000	0.000	0.000	0.000	0.000
329	A	336	GLN	0	-0.029	-0.008	48.251	0.001	0.001	0.000	0.000	0.000	0.000
330	A	337	PRO	0	-0.008	-0.017	50.883	0.000	0.000	0.000	0.000	0.000	0.000
331	A	338	LEU	0	0.043	0.026	48.444	0.000	0.000	0.000	0.000	0.000	0.000
332	A	339	PHE	0	0.039	0.010	47.607	0.000	0.000	0.000	0.000	0.000	0.000
333	A	340	ILE	0	-0.055	-0.032	52.765	0.000	0.000	0.000	0.000	0.000	0.000
334	A	341	GLU	-1	-0.896	-0.950	56.015	0.000	0.000	0.000	0.000	0.000	0.000
335	A	342	LEU	0	-0.015	0.007	51.460	0.000	0.000	0.000	0.000	0.000	0.000
336	A	343	LEU	0	-0.043	-0.040	53.871	0.000	0.000	0.000	0.000	0.000	0.000
337	A	344	ARG	1	0.879	0.990	57.005	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	345	GLU	-1	-0.891	-0.945	60.136	0.003	0.003	0.000	0.000	0.000	0.000
339	A	346	HIS	0	-0.028	0.009	53.403	0.000	0.000	0.000	0.000	0.000	0.000
340	A	347	PRO	0	0.032	-0.001	57.146	0.001	0.001	0.000	0.000	0.000	0.000
341	A	348	VAL	0	0.014	0.015	54.373	0.001	0.001	0.000	0.000	0.000	0.000
342	A	349	THR	0	-0.002	-0.049	57.600	0.001	0.001	0.000	0.000	0.000	0.000
343	A	350	PRO	0	0.033	0.024	58.863	0.001	0.001	0.000	0.000	0.000	0.000
344	A	351	ALA	0	0.050	0.026	58.951	0.001	0.001	0.000	0.000	0.000	0.000
345	A	352	LEU	0	-0.007	-0.007	54.067	0.001	0.001	0.000	0.000	0.000	0.000
346	A	353	LEU	0	-0.002	-0.017	57.935	0.001	0.001	0.000	0.000	0.000	0.000
347	A	354	ALA	0	-0.057	-0.022	60.679	0.000	0.000	0.000	0.000	0.000	0.000
348	A	355	ARG	1	0.881	0.954	53.496	-0.015	-0.015	0.000	0.000	0.000	0.000
349	A	356	ARG	1	0.819	0.931	59.361	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:GLY)