FMO DATABASE

FMODB ID: V5Z91

Calculation Name: 3GD0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GD0

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Z4I2

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	365
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5614962.677161
FMO2-HF: Nuclear repulsion	5477960.333213
FMO2-HF: Total energy	-137002.343948
FMO2-MP2: Total energy	-137407.638999

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:37:VAL)

Summations of interaction energy for fragment #1(A:37:VAL)

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.
-14.164	-2.752	7.102	-5.829	-12.682	-0.034

Interaction energy analysis for fragmet #1(A:37:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.024

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	39	ALA	0	-0.003	-0.012	2.892	-3.208	-0.772	0.269	-1.411	-1.293	-0.005
4	A	40	THR	0	-0.034	-0.034	5.655	-0.077	-0.077	0.000	0.000	0.000	0.000
5	A	41	ILE	0	0.012	0.022	3.939	-0.020	0.165	0.003	-0.035	-0.153	0.000
6	A	42	PRO	0	-0.012	0.002	6.735	-0.091	-0.091	0.000	0.000	0.000	0.000
7	A	43	LEU	0	0.032	0.018	9.943	-0.012	-0.012	0.000	0.000	0.000	0.000
8	A	44	THR	0	-0.009	-0.013	12.166	0.008	0.008	0.000	0.000	0.000	0.000
9	A	45	ILE	0	0.028	0.025	15.492	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	46	THR	0	0.010	-0.015	18.212	0.018	0.018	0.000	0.000	0.000	0.000
11	A	47	ASN	0	-0.005	0.016	21.462	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	48	ASN	0	0.012	0.001	24.667	0.009	0.009	0.000	0.000	0.000	0.000
13	A	49	SER	0	0.014	-0.020	27.275	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	50	GLY	0	-0.008	-0.008	29.036	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	51	ARG	1	0.785	0.897	31.276	0.032	0.032	0.000	0.000	0.000	0.000
16	A	52	ALA	0	0.015	-0.008	32.391	0.002	0.002	0.000	0.000	0.000	0.000
17	A	53	GLU	-1	-0.844	-0.903	32.166	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	54	GLN	0	-0.017	-0.004	30.009	0.002	0.002	0.000	0.000	0.000	0.000
19	A	55	ILE	0	0.003	0.007	24.338	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	56	HIS	0	-0.050	-0.015	25.233	0.005	0.005	0.000	0.000	0.000	0.000
21	A	57	ILE	0	0.014	0.001	18.531	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	58	TYR	0	0.040	0.012	20.386	0.008	0.008	0.000	0.000	0.000	0.000
23	A	59	ASN	0	0.023	0.044	12.542	-0.031	-0.031	0.000	0.000	0.000	0.000
24	A	60	LEU	0	0.005	0.001	16.835	0.004	0.004	0.000	0.000	0.000	0.000
25	A	61	GLY	0	0.016	-0.007	15.257	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	62	THR	0	-0.046	-0.016	14.369	0.037	0.037	0.000	0.000	0.000	0.000
27	A	63	GLU	-1	-0.800	-0.859	11.991	-0.250	-0.250	0.000	0.000	0.000	0.000
28	A	64	LEU	0	0.006	-0.007	7.421	0.009	0.009	0.000	0.000	0.000	0.000
29	A	65	SER	0	-0.051	-0.043	11.231	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	66	SER	0	-0.056	-0.057	12.406	0.040	0.040	0.000	0.000	0.000	0.000
31	A	67	GLY	0	0.021	0.019	15.007	0.020	0.020	0.000	0.000	0.000	0.000
32	A	68	ARG	1	0.915	0.966	16.519	0.129	0.129	0.000	0.000	0.000	0.000
33	A	69	GLN	0	0.045	0.019	16.928	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	70	GLY	0	0.003	-0.028	18.357	0.018	0.018	0.000	0.000	0.000	0.000
35	A	71	TRP	0	-0.009	0.018	17.209	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	72	ALA	0	0.026	0.016	14.100	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	73	ASP	-1	-0.755	-0.832	16.011	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	74	ALA	0	0.040	0.004	15.564	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	75	SER	0	-0.046	-0.051	15.114	0.012	0.012	0.000	0.000	0.000	0.000
40	A	76	GLY	0	-0.006	0.003	11.712	0.017	0.017	0.000	0.000	0.000	0.000
41	A	77	ALA	0	-0.030	-0.015	12.403	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	78	PHE	0	0.039	0.017	13.603	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	79	HIS	1	0.767	0.867	15.323	0.067	0.067	0.000	0.000	0.000	0.000
44	A	80	PRO	0	0.008	0.016	18.999	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	81	TRP	0	0.043	0.016	20.310	0.017	0.017	0.000	0.000	0.000	0.000
46	A	82	PRO	0	-0.025	-0.006	23.354	0.000	0.000	0.000	0.000	0.000	0.000
47	A	83	ALA	0	0.018	-0.004	26.876	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	84	GLY	0	0.030	0.022	28.894	0.004	0.004	0.000	0.000	0.000	0.000
49	A	85	GLY	0	-0.038	-0.013	30.048	0.002	0.002	0.000	0.000	0.000	0.000
50	A	86	ASN	0	-0.011	-0.001	32.964	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	87	PRO	0	0.056	0.019	35.632	0.002	0.002	0.000	0.000	0.000	0.000
52	A	88	PRO	0	-0.008	-0.008	31.304	0.001	0.001	0.000	0.000	0.000	0.000
53	A	89	THR	0	0.023	0.020	31.838	0.003	0.003	0.000	0.000	0.000	0.000
54	A	90	PRO	0	0.016	-0.008	31.163	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	91	ALA	0	0.005	0.020	25.987	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	92	PRO	0	-0.022	-0.012	25.073	0.005	0.005	0.000	0.000	0.000	0.000
57	A	93	ASP	-1	-0.774	-0.859	25.992	-0.042	-0.042	0.000	0.000	0.000	0.000
58	A	94	ALA	0	-0.015	-0.008	21.374	0.004	0.004	0.000	0.000	0.000	0.000
59	A	95	SER	0	-0.055	-0.040	21.458	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	96	ILE	0	-0.030	-0.017	17.563	0.007	0.007	0.000	0.000	0.000	0.000
61	A	97	PRO	0	-0.006	-0.007	22.043	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	98	GLY	0	0.040	0.024	22.436	0.002	0.002	0.000	0.000	0.000	0.000
63	A	99	PRO	0	-0.068	-0.014	21.634	0.006	0.006	0.000	0.000	0.000	0.000
64	A	100	ALA	0	0.050	0.011	24.239	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	101	PRO	0	0.011	-0.003	27.185	0.003	0.003	0.000	0.000	0.000	0.000
66	A	102	GLY	0	-0.011	0.003	28.388	0.004	0.004	0.000	0.000	0.000	0.000
67	A	103	ARG	1	0.909	0.964	25.523	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	104	SER	0	0.011	-0.005	20.071	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	105	THR	0	0.006	0.006	19.662	0.004	0.004	0.000	0.000	0.000	0.000
70	A	106	THR	0	-0.047	-0.028	14.057	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	107	ILE	0	-0.005	0.015	13.587	0.005	0.005	0.000	0.000	0.000	0.000
72	A	108	GLN	0	0.023	0.014	9.510	0.018	0.018	0.000	0.000	0.000	0.000
73	A	109	ILE	0	-0.020	-0.007	7.845	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	110	PRO	0	0.037	0.017	7.032	0.018	0.018	0.000	0.000	0.000	0.000
75	A	111	LYS	1	0.810	0.885	2.801	0.776	1.928	0.363	-0.505	-1.009	0.002
76	A	112	PHE	0	-0.030	0.007	6.615	0.099	0.099	0.000	0.000	0.000	0.000
77	A	113	SER	0	-0.012	-0.016	8.913	-0.072	-0.072	0.000	0.000	0.000	0.000
78	A	114	GLY	0	0.017	0.001	11.656	0.048	0.048	0.000	0.000	0.000	0.000
79	A	115	ARG	1	0.794	0.894	14.641	0.140	0.140	0.000	0.000	0.000	0.000
80	A	116	ILE	0	-0.026	0.004	13.307	0.014	0.014	0.000	0.000	0.000	0.000
81	A	117	TYR	0	0.047	0.001	16.923	0.005	0.005	0.000	0.000	0.000	0.000
82	A	118	PHE	0	-0.017	-0.018	20.696	0.009	0.009	0.000	0.000	0.000	0.000
83	A	119	SER	0	-0.002	-0.018	23.097	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	120	TYR	0	0.044	0.017	26.939	0.003	0.003	0.000	0.000	0.000	0.000
85	A	121	GLY	0	0.018	0.015	29.926	0.000	0.000	0.000	0.000	0.000	0.000
86	A	122	ARG	1	0.869	0.923	32.384	0.041	0.041	0.000	0.000	0.000	0.000
87	A	123	LYS	1	0.835	0.910	27.456	0.029	0.029	0.000	0.000	0.000	0.000
88	A	124	MET	0	0.001	0.014	25.514	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	125	GLU	-1	-0.835	-0.897	28.758	-0.049	-0.049	0.000	0.000	0.000	0.000
90	A	126	PHE	0	0.033	0.008	23.684	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	127	ARG	1	0.810	0.885	27.659	0.060	0.060	0.000	0.000	0.000	0.000
92	A	128	LEU	0	0.015	0.025	25.172	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	129	THR	0	-0.012	-0.022	27.910	0.007	0.007	0.000	0.000	0.000	0.000
94	A	130	THR	0	-0.015	-0.013	28.344	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	131	GLY	0	0.015	0.013	26.772	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	132	GLY	0	-0.024	-0.003	23.810	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	133	LEU	0	-0.017	-0.011	20.804	0.011	0.011	0.000	0.000	0.000	0.000
98	A	134	VAL	0	-0.031	-0.019	24.090	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	135	GLN	0	0.040	0.019	20.311	0.009	0.009	0.000	0.000	0.000	0.000
100	A	136	PRO	0	-0.018	-0.007	24.989	0.005	0.005	0.000	0.000	0.000	0.000
101	A	137	ALA	0	0.016	0.023	27.620	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	138	VAL	0	0.036	0.011	29.830	0.006	0.006	0.000	0.000	0.000	0.000
103	A	139	GLN	0	0.043	0.020	31.952	0.004	0.004	0.000	0.000	0.000	0.000
104	A	140	ASN	0	-0.040	-0.026	33.641	0.007	0.007	0.000	0.000	0.000	0.000
105	A	141	PRO	0	-0.033	-0.036	36.257	0.000	0.000	0.000	0.000	0.000	0.000
106	A	142	THR	0	0.005	0.000	38.003	0.001	0.001	0.000	0.000	0.000	0.000
107	A	143	ASP	-1	-0.770	-0.859	31.303	-0.071	-0.071	0.000	0.000	0.000	0.000
108	A	144	PRO	0	0.024	0.016	32.069	0.002	0.002	0.000	0.000	0.000	0.000
109	A	145	ASN	0	-0.027	-0.039	29.547	0.005	0.005	0.000	0.000	0.000	0.000
110	A	146	ARG	1	0.860	0.941	32.046	0.054	0.054	0.000	0.000	0.000	0.000
111	A	147	ASP	-1	-0.808	-0.881	34.411	-0.037	-0.037	0.000	0.000	0.000	0.000
112	A	148	ILE	0	-0.060	-0.014	30.190	0.004	0.004	0.000	0.000	0.000	0.000
113	A	149	LEU	0	0.000	0.009	30.393	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	150	PHE	0	-0.009	-0.035	25.307	0.003	0.003	0.000	0.000	0.000	0.000
115	A	151	ASN	0	-0.017	-0.014	24.237	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	152	TRP	0	0.003	-0.012	19.447	0.010	0.010	0.000	0.000	0.000	0.000
117	A	153	SER	0	-0.023	0.017	15.854	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	154	GLU	-1	-0.744	-0.862	15.698	-0.185	-0.185	0.000	0.000	0.000	0.000
119	A	155	TYR	0	-0.014	-0.044	9.052	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	156	THR	0	-0.007	-0.009	7.961	0.028	0.028	0.000	0.000	0.000	0.000
121	A	157	LEU	0	-0.023	0.012	2.574	-0.603	-0.263	0.806	-0.205	-0.940	0.000
122	A	158	ASN	0	0.038	0.001	3.972	-0.220	0.024	-0.001	-0.041	-0.202	0.000
123	A	159	ASP	-1	-0.823	-0.914	2.333	-5.841	-3.417	1.613	-1.679	-2.358	-0.014
124	A	160	SER	0	-0.039	-0.005	2.957	-1.876	-0.805	0.366	-0.262	-1.176	-0.006
125	A	161	GLY	0	0.029	0.018	2.644	-0.786	0.263	0.643	-0.576	-1.117	-0.002
126	A	162	LEU	0	-0.044	-0.018	3.262	0.339	0.206	-0.001	0.372	-0.237	0.000
127	A	163	TRP	0	-0.001	0.007	5.803	0.073	0.073	0.000	0.000	0.000	0.000
128	A	164	ILE	0	0.004	-0.009	9.487	0.026	0.026	0.000	0.000	0.000	0.000
129	A	165	ASN	0	-0.013	-0.004	12.116	0.024	0.024	0.000	0.000	0.000	0.000
130	A	166	SER	0	0.048	0.039	15.931	0.018	0.018	0.000	0.000	0.000	0.000
131	A	167	THR	0	-0.006	-0.001	19.358	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	168	GLN	0	0.022	0.009	21.426	0.012	0.012	0.000	0.000	0.000	0.000
133	A	169	VAL	0	0.041	0.049	22.974	0.009	0.009	0.000	0.000	0.000	0.000
134	A	170	ASP	-1	-0.796	-0.875	24.762	-0.120	-0.120	0.000	0.000	0.000	0.000
135	A	171	MET	0	-0.069	-0.016	25.854	0.012	0.012	0.000	0.000	0.000	0.000
136	A	172	PHE	0	0.019	0.021	27.046	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	173	SER	0	0.027	-0.024	27.802	0.006	0.006	0.000	0.000	0.000	0.000
138	A	174	ALA	0	0.002	0.000	26.922	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	175	PRO	0	0.040	0.042	25.852	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	176	TYR	0	-0.079	-0.056	18.880	0.002	0.002	0.000	0.000	0.000	0.000
141	A	177	THR	0	-0.022	-0.011	19.078	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	178	VAL	0	0.020	0.002	14.904	0.011	0.011	0.000	0.000	0.000	0.000
143	A	179	GLY	0	0.022	-0.010	14.210	0.001	0.001	0.000	0.000	0.000	0.000
144	A	180	VAL	0	-0.008	0.015	8.166	0.000	0.000	0.000	0.000	0.000	0.000
145	A	181	ARG	1	0.835	0.901	9.563	-0.096	-0.096	0.000	0.000	0.000	0.000
146	A	182	ARG	1	0.892	0.930	8.203	0.190	0.190	0.000	0.000	0.000	0.000
147	A	183	GLY	0	0.110	0.075	7.347	0.112	0.112	0.000	0.000	0.000	0.000
148	A	184	ASP	-1	-0.786	-0.846	7.867	0.127	0.127	0.000	0.000	0.000	0.000
149	A	185	GLY	0	-0.014	0.004	11.090	0.027	0.027	0.000	0.000	0.000	0.000
150	A	186	THR	0	-0.083	-0.066	12.899	-0.027	-0.027	0.000	0.000	0.000	0.000
151	A	187	THR	0	0.000	-0.015	12.858	0.013	0.013	0.000	0.000	0.000	0.000
152	A	188	LEU	0	-0.008	0.009	13.030	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	189	SER	0	-0.041	-0.028	14.625	0.002	0.002	0.000	0.000	0.000	0.000
154	A	190	THR	0	0.000	-0.008	17.115	0.002	0.002	0.000	0.000	0.000	0.000
155	A	191	GLY	0	0.055	0.012	19.482	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	192	LYS	1	0.774	0.902	21.956	0.053	0.053	0.000	0.000	0.000	0.000
157	A	193	LEU	0	0.033	0.013	24.433	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	194	ARG	1	0.943	0.968	28.068	0.049	0.049	0.000	0.000	0.000	0.000
159	A	195	PRO	0	0.022	-0.001	30.773	0.000	0.000	0.000	0.000	0.000	0.000
160	A	196	GLY	0	-0.006	-0.004	33.355	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	197	GLY	0	-0.015	-0.003	32.216	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	198	TYR	0	0.007	-0.010	30.038	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	199	ASN	0	-0.002	-0.024	32.562	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	200	GLY	0	0.000	0.012	35.857	0.001	0.001	0.000	0.000	0.000	0.000
165	A	201	VAL	0	0.010	0.003	31.398	0.000	0.000	0.000	0.000	0.000	0.000
166	A	202	PHE	0	0.044	0.005	32.753	0.000	0.000	0.000	0.000	0.000	0.000
167	A	203	ASN	0	-0.017	0.000	37.010	0.001	0.001	0.000	0.000	0.000	0.000
168	A	204	ALA	0	0.009	0.008	37.554	0.001	0.001	0.000	0.000	0.000	0.000
169	A	205	LEU	0	-0.007	-0.013	34.266	0.000	0.000	0.000	0.000	0.000	0.000
170	A	206	ARG	1	0.879	0.928	38.861	0.039	0.039	0.000	0.000	0.000	0.000
171	A	207	GLY	0	0.001	0.015	42.020	0.002	0.002	0.000	0.000	0.000	0.000
172	A	208	GLN	0	-0.035	-0.005	40.117	0.000	0.000	0.000	0.000	0.000	0.000
173	A	209	SER	0	0.013	-0.005	42.797	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	210	GLY	0	0.020	-0.006	44.374	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	211	GLY	0	0.022	0.013	43.530	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	212	TRP	0	-0.001	-0.012	35.711	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	213	ALA	0	0.049	0.037	39.485	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	214	ASN	0	-0.027	-0.018	41.311	0.002	0.002	0.000	0.000	0.000	0.000
179	A	215	LEU	0	-0.039	0.005	35.640	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	216	ILE	0	-0.053	-0.021	36.418	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	217	GLN	0	0.013	0.011	34.620	0.003	0.003	0.000	0.000	0.000	0.000
182	A	218	THR	0	0.015	0.003	36.981	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	219	ARG	1	0.808	0.887	37.747	0.034	0.034	0.000	0.000	0.000	0.000
184	A	220	SER	0	0.026	0.001	41.064	0.000	0.000	0.000	0.000	0.000	0.000
185	A	221	ASP	-1	-0.838	-0.890	42.370	-0.028	-0.028	0.000	0.000	0.000	0.000
186	A	222	GLY	0	0.026	0.012	43.732	0.001	0.001	0.000	0.000	0.000	0.000
187	A	223	THR	0	-0.085	-0.068	38.874	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	224	VAL	0	-0.018	-0.009	35.347	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	225	LEU	0	-0.051	-0.007	33.700	0.001	0.001	0.000	0.000	0.000	0.000
190	A	226	ARG	1	0.807	0.890	29.994	0.061	0.061	0.000	0.000	0.000	0.000
191	A	227	ALA	0	-0.019	0.009	32.172	0.004	0.004	0.000	0.000	0.000	0.000
192	A	228	LEU	0	0.002	0.003	31.691	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	229	SER	0	0.008	0.000	29.316	0.005	0.005	0.000	0.000	0.000	0.000
194	A	230	PRO	0	0.039	-0.003	31.670	0.003	0.003	0.000	0.000	0.000	0.000
195	A	231	LEU	0	-0.020	0.009	29.984	0.004	0.004	0.000	0.000	0.000	0.000
196	A	232	TYR	0	-0.002	-0.023	27.618	0.006	0.006	0.000	0.000	0.000	0.000
197	A	233	GLY	0	0.021	0.011	34.204	0.005	0.005	0.000	0.000	0.000	0.000
198	A	234	VAL	0	-0.037	-0.014	37.000	0.003	0.003	0.000	0.000	0.000	0.000
199	A	235	GLU	-1	-0.947	-0.966	34.551	-0.077	-0.077	0.000	0.000	0.000	0.000
200	A	236	THR	0	-0.058	-0.051	37.058	0.003	0.003	0.000	0.000	0.000	0.000
201	A	237	GLY	0	-0.004	0.008	39.645	0.003	0.003	0.000	0.000	0.000	0.000
202	A	238	ALA	0	-0.048	-0.009	39.486	0.002	0.002	0.000	0.000	0.000	0.000
203	A	239	LEU	0	-0.014	-0.013	37.962	0.001	0.001	0.000	0.000	0.000	0.000
204	A	240	PRO	0	0.032	0.023	41.813	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	241	ALA	0	0.053	0.003	41.290	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	242	SER	0	0.036	0.025	42.067	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	243	VAL	0	-0.043	-0.015	40.718	0.001	0.001	0.000	0.000	0.000	0.000
208	A	244	MET	0	0.030	0.011	37.853	0.001	0.001	0.000	0.000	0.000	0.000
209	A	245	ASP	-1	-0.823	-0.920	42.047	-0.056	-0.056	0.000	0.000	0.000	0.000
210	A	246	ASP	-1	-0.887	-0.936	44.896	-0.045	-0.045	0.000	0.000	0.000	0.000
211	A	247	TYR	0	-0.099	-0.047	38.977	0.000	0.000	0.000	0.000	0.000	0.000
212	A	248	ILE	0	0.005	0.001	39.811	0.000	0.000	0.000	0.000	0.000	0.000
213	A	249	ASN	0	0.013	-0.007	42.729	0.000	0.000	0.000	0.000	0.000	0.000
214	A	250	ARG	1	0.806	0.869	44.996	0.051	0.051	0.000	0.000	0.000	0.000
215	A	251	VAL	0	-0.013	0.000	39.967	0.001	0.001	0.000	0.000	0.000	0.000
216	A	252	TRP	0	-0.014	-0.019	39.525	0.001	0.001	0.000	0.000	0.000	0.000
217	A	253	ASN	0	0.007	0.007	44.653	0.000	0.000	0.000	0.000	0.000	0.000
218	A	254	LYS	1	0.855	0.924	42.219	0.058	0.058	0.000	0.000	0.000	0.000
219	A	255	TYR	0	-0.016	-0.031	40.265	0.001	0.001	0.000	0.000	0.000	0.000
220	A	256	THR	0	-0.003	0.013	44.562	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	257	GLY	0	-0.009	0.005	47.646	0.001	0.001	0.000	0.000	0.000	0.000
222	A	258	THR	0	-0.046	-0.026	44.283	0.002	0.002	0.000	0.000	0.000	0.000
223	A	259	ASP	-1	-0.826	-0.886	41.849	-0.058	-0.058	0.000	0.000	0.000	0.000
224	A	260	LEU	0	-0.046	-0.024	36.788	0.001	0.001	0.000	0.000	0.000	0.000
225	A	261	ILE	0	-0.020	-0.002	35.202	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	262	VAL	0	0.010	0.008	31.121	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	263	THR	0	0.027	0.008	30.120	0.003	0.003	0.000	0.000	0.000	0.000
228	A	264	PRO	0	-0.047	-0.012	27.061	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	265	PHE	0	-0.002	-0.022	23.680	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	266	ALA	0	0.019	0.008	22.182	0.008	0.008	0.000	0.000	0.000	0.000
231	A	267	ASP	-1	-0.820	-0.878	20.845	-0.192	-0.192	0.000	0.000	0.000	0.000
232	A	268	ARG	1	0.799	0.876	22.453	0.183	0.183	0.000	0.000	0.000	0.000
233	A	269	PRO	0	0.058	0.038	26.347	0.004	0.004	0.000	0.000	0.000	0.000
234	A	270	ASP	-1	-0.871	-0.934	29.036	-0.088	-0.088	0.000	0.000	0.000	0.000
235	A	271	VAL	0	-0.038	-0.011	28.588	0.006	0.006	0.000	0.000	0.000	0.000
236	A	272	ARG	1	0.823	0.891	30.684	0.081	0.081	0.000	0.000	0.000	0.000
237	A	273	TYR	0	0.015	0.005	29.945	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	274	THR	0	0.001	0.001	35.260	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	275	GLY	0	0.010	0.011	38.689	0.000	0.000	0.000	0.000	0.000	0.000
240	A	276	ARG	1	0.807	0.864	39.474	0.056	0.056	0.000	0.000	0.000	0.000
241	A	277	VAL	0	-0.030	-0.014	43.131	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	278	SER	0	0.046	0.012	44.907	0.003	0.003	0.000	0.000	0.000	0.000
243	A	279	GLY	0	0.004	0.008	47.383	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	280	GLY	0	-0.001	0.000	47.816	0.000	0.000	0.000	0.000	0.000	0.000
245	A	281	VAL	0	-0.028	-0.006	42.464	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	282	LEU	0	-0.007	0.015	38.142	0.002	0.002	0.000	0.000	0.000	0.000
247	A	283	ARG	1	0.870	0.911	40.340	0.055	0.055	0.000	0.000	0.000	0.000
248	A	284	PHE	0	0.059	0.027	36.104	0.001	0.001	0.000	0.000	0.000	0.000
249	A	285	THR	0	-0.003	0.008	38.202	0.000	0.000	0.000	0.000	0.000	0.000
250	A	286	ASP	-1	-0.780	-0.884	35.187	-0.084	-0.084	0.000	0.000	0.000	0.000
251	A	287	GLY	0	0.002	-0.009	36.124	0.004	0.004	0.000	0.000	0.000	0.000
252	A	288	SER	0	-0.095	-0.063	37.881	0.004	0.004	0.000	0.000	0.000	0.000
253	A	289	GLY	0	0.012	0.009	40.017	0.004	0.004	0.000	0.000	0.000	0.000
254	A	290	ALA	0	-0.013	0.003	38.518	0.002	0.002	0.000	0.000	0.000	0.000
255	A	291	VAL	0	-0.026	-0.028	38.910	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	292	VAL	0	0.007	0.021	34.363	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	293	THR	0	-0.001	-0.002	33.703	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	294	THR	0	-0.052	-0.018	36.434	0.005	0.005	0.000	0.000	0.000	0.000
259	A	295	PHE	0	0.008	0.013	32.961	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	296	GLN	0	0.049	0.020	38.845	0.006	0.006	0.000	0.000	0.000	0.000
261	A	297	LYS	1	0.915	0.942	40.264	0.051	0.051	0.000	0.000	0.000	0.000
262	A	298	PRO	0	-0.008	0.008	37.942	0.001	0.001	0.000	0.000	0.000	0.000
263	A	299	ASP	-1	-0.738	-0.845	38.629	-0.071	-0.071	0.000	0.000	0.000	0.000
264	A	300	ALA	0	0.015	0.003	38.182	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	301	SER	0	-0.012	-0.006	35.714	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	302	SER	0	-0.020	-0.049	34.258	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	303	VAL	0	0.000	0.004	33.392	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	304	PHE	0	0.006	-0.005	32.359	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	305	GLY	0	-0.001	-0.008	30.081	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	306	CYS	0	-0.117	-0.042	28.122	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	307	HIS	0	0.046	0.016	29.242	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	308	ARG	1	0.924	0.963	31.521	0.089	0.089	0.000	0.000	0.000	0.000
273	A	309	LEU	0	0.007	0.015	34.863	0.000	0.000	0.000	0.000	0.000	0.000
274	A	310	LEU	0	-0.060	-0.038	32.880	0.002	0.002	0.000	0.000	0.000	0.000
275	A	311	ASP	-1	-0.806	-0.851	30.810	-0.114	-0.114	0.000	0.000	0.000	0.000
276	A	312	ALA	0	0.041	0.016	26.857	0.002	0.002	0.000	0.000	0.000	0.000
277	A	313	PRO	0	0.003	0.018	25.935	-0.014	-0.014	0.000	0.000	0.000	0.000
278	A	314	ASN	0	-0.011	-0.020	20.562	0.007	0.007	0.000	0.000	0.000	0.000
279	A	315	ASP	-1	-0.809	-0.906	24.286	-0.131	-0.131	0.000	0.000	0.000	0.000
280	A	316	GLN	0	-0.090	-0.064	27.447	0.008	0.008	0.000	0.000	0.000	0.000
281	A	317	VAL	0	0.020	0.016	28.258	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	318	ARG	1	0.783	0.863	29.419	0.102	0.102	0.000	0.000	0.000	0.000
283	A	319	GLY	0	0.046	0.039	26.230	0.002	0.002	0.000	0.000	0.000	0.000
284	A	320	PRO	0	0.000	-0.016	24.657	0.000	0.000	0.000	0.000	0.000	0.000
285	A	321	ILE	0	0.030	0.030	26.555	0.003	0.003	0.000	0.000	0.000	0.000
286	A	322	SER	0	-0.005	-0.028	29.087	0.005	0.005	0.000	0.000	0.000	0.000
287	A	323	ARG	1	0.934	0.980	22.273	0.204	0.204	0.000	0.000	0.000	0.000
288	A	324	THR	0	-0.009	-0.005	27.415	0.003	0.003	0.000	0.000	0.000	0.000
289	A	325	LEU	0	-0.010	-0.005	29.247	0.007	0.007	0.000	0.000	0.000	0.000
290	A	326	CYS	0	-0.054	-0.011	29.131	0.006	0.006	0.000	0.000	0.000	0.000
291	A	327	ALA	0	0.029	0.022	27.928	0.005	0.005	0.000	0.000	0.000	0.000
292	A	328	GLY	0	0.046	0.028	29.942	0.005	0.005	0.000	0.000	0.000	0.000
293	A	329	PHE	0	-0.007	-0.031	33.379	0.008	0.008	0.000	0.000	0.000	0.000
294	A	330	ASN	0	-0.017	-0.029	31.236	0.008	0.008	0.000	0.000	0.000	0.000
295	A	331	ARG	1	0.788	0.880	25.865	0.123	0.123	0.000	0.000	0.000	0.000
296	A	332	THR	0	0.026	0.025	33.801	0.003	0.003	0.000	0.000	0.000	0.000
297	A	333	THR	0	0.016	0.007	33.762	0.005	0.005	0.000	0.000	0.000	0.000
298	A	334	LEU	0	-0.011	0.012	35.059	0.003	0.003	0.000	0.000	0.000	0.000
299	A	335	LEU	0	-0.013	0.003	38.079	0.002	0.002	0.000	0.000	0.000	0.000
300	A	336	ALA	0	-0.020	0.009	39.346	0.003	0.003	0.000	0.000	0.000	0.000
301	A	337	ASN	0	-0.045	-0.043	34.513	0.005	0.005	0.000	0.000	0.000	0.000
302	A	338	PRO	0	-0.005	0.007	37.649	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	339	HIS	0	-0.006	-0.010	35.575	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	340	GLN	0	-0.029	0.000	32.451	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	341	PRO	0	0.049	0.011	27.118	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	342	ASP	-1	-0.782	-0.859	30.216	-0.084	-0.084	0.000	0.000	0.000	0.000
307	A	343	ARG	1	0.957	0.972	29.303	0.075	0.075	0.000	0.000	0.000	0.000
308	A	344	SER	0	-0.023	-0.015	29.610	0.000	0.000	0.000	0.000	0.000	0.000
309	A	345	ALA	0	0.082	0.028	29.539	0.000	0.000	0.000	0.000	0.000	0.000
310	A	346	ALA	0	-0.052	-0.014	31.346	0.003	0.003	0.000	0.000	0.000	0.000
311	A	347	GLY	0	0.032	0.022	34.861	0.004	0.004	0.000	0.000	0.000	0.000
312	A	348	PHE	0	-0.030	-0.013	28.592	0.000	0.000	0.000	0.000	0.000	0.000
313	A	349	TYR	0	-0.015	-0.019	30.336	0.002	0.002	0.000	0.000	0.000	0.000
314	A	350	GLN	0	-0.022	-0.013	36.587	0.006	0.006	0.000	0.000	0.000	0.000
315	A	351	GLU	-1	-0.796	-0.845	39.952	-0.049	-0.049	0.000	0.000	0.000	0.000
316	A	352	PRO	0	0.006	0.003	41.444	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	353	VAL	0	-0.020	0.003	41.756	0.000	0.000	0.000	0.000	0.000	0.000
318	A	354	THR	0	0.037	-0.012	36.985	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	355	ASN	0	0.022	0.014	31.378	0.006	0.006	0.000	0.000	0.000	0.000
320	A	356	HIS	0	0.011	0.005	34.446	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	357	TYR	0	-0.012	-0.017	28.484	0.004	0.004	0.000	0.000	0.000	0.000
322	A	358	ALA	0	0.005	0.009	30.041	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	359	ARG	1	0.853	0.934	31.043	0.055	0.055	0.000	0.000	0.000	0.000
324	A	360	ILE	0	-0.033	-0.015	33.317	0.002	0.002	0.000	0.000	0.000	0.000
325	A	361	ILE	0	0.020	0.015	27.566	0.003	0.003	0.000	0.000	0.000	0.000
326	A	362	HIS	1	0.775	0.859	25.976	0.108	0.108	0.000	0.000	0.000	0.000
327	A	363	ALA	0	-0.031	0.000	29.701	0.001	0.001	0.000	0.000	0.000	0.000
328	A	364	HIS	0	-0.066	-0.041	31.377	0.009	0.009	0.000	0.000	0.000	0.000
329	A	365	MET	0	-0.024	0.015	24.523	0.006	0.006	0.000	0.000	0.000	0.000
330	A	366	ALA	0	-0.047	-0.031	26.168	0.002	0.002	0.000	0.000	0.000	0.000
331	A	367	ASP	-1	-0.797	-0.877	22.140	-0.108	-0.108	0.000	0.000	0.000	0.000
332	A	368	GLY	0	0.000	0.012	25.257	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	369	LYS	1	0.813	0.916	20.871	0.122	0.122	0.000	0.000	0.000	0.000
334	A	370	ALA	0	0.007	-0.009	24.017	0.006	0.006	0.000	0.000	0.000	0.000
335	A	371	TYR	0	-0.063	-0.049	18.408	-0.013	-0.013	0.000	0.000	0.000	0.000
336	A	372	GLY	0	0.012	0.001	23.803	0.004	0.004	0.000	0.000	0.000	0.000
337	A	373	PHE	0	-0.008	-0.025	26.591	0.009	0.009	0.000	0.000	0.000	0.000
338	A	374	ALA	0	0.047	0.009	24.415	-0.007	-0.007	0.000	0.000	0.000	0.000
339	A	375	PHE	0	0.026	0.014	22.852	-0.011	-0.011	0.000	0.000	0.000	0.000
340	A	376	ASP	-1	-0.751	-0.853	23.970	-0.115	-0.115	0.000	0.000	0.000	0.000
341	A	377	ASP	-1	-0.817	-0.889	19.815	-0.199	-0.199	0.000	0.000	0.000	0.000
342	A	378	VAL	0	-0.016	-0.003	21.603	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	379	GLY	0	-0.005	-0.006	23.436	0.015	0.015	0.000	0.000	0.000	0.000
344	A	380	HIS	0	-0.067	-0.028	19.407	0.000	0.000	0.000	0.000	0.000	0.000
345	A	381	HIS	0	-0.026	-0.008	21.630	0.014	0.014	0.000	0.000	0.000	0.000
346	A	382	GLU	-1	-0.799	-0.914	17.781	-0.208	-0.208	0.000	0.000	0.000	0.000
347	A	383	SER	0	-0.012	-0.016	20.114	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	384	LEU	0	-0.025	-0.022	12.865	-0.005	-0.005	0.000	0.000	0.000	0.000
349	A	385	VAL	0	-0.051	-0.020	12.554	0.020	0.020	0.000	0.000	0.000	0.000
350	A	386	HIS	0	-0.022	-0.036	6.765	0.055	0.055	0.000	0.000	0.000	0.000
351	A	387	ASP	-1	-0.829	-0.930	6.744	-0.259	-0.259	0.000	0.000	0.000	0.000
352	A	388	GLY	0	0.047	0.030	4.695	-0.263	-0.183	-0.001	-0.013	-0.065	0.000
353	A	389	ASP	-1	-0.955	-0.977	2.437	-1.979	0.000	1.313	-1.164	-2.127	-0.011
354	A	390	PRO	0	-0.037	-0.010	2.307	-0.261	0.156	1.730	-0.276	-1.871	0.002
355	A	391	ARG	1	0.892	0.927	4.202	-0.266	-0.098	-0.001	-0.034	-0.134	0.000
356	A	392	GLY	0	-0.010	-0.010	6.937	0.030	0.030	0.000	0.000	0.000	0.000
357	A	393	ALA	0	-0.023	0.004	8.244	-0.077	-0.077	0.000	0.000	0.000	0.000
358	A	394	SER	0	-0.044	-0.031	10.403	0.031	0.031	0.000	0.000	0.000	0.000
359	A	395	LEU	0	0.036	0.026	14.217	-0.028	-0.028	0.000	0.000	0.000	0.000
360	A	396	THR	0	-0.070	-0.039	17.170	0.022	0.022	0.000	0.000	0.000	0.000
361	A	397	LEU	0	0.045	0.034	20.841	-0.007	-0.007	0.000	0.000	0.000	0.000
362	A	398	ASP	-1	-0.752	-0.874	23.879	-0.039	-0.039	0.000	0.000	0.000	0.000
363	A	399	PRO	0	-0.016	0.003	26.249	0.000	0.000	0.000	0.000	0.000	0.000
364	A	400	PHE	0	0.007	0.007	29.227	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	401	ASP	-1	-0.845	-0.906	32.105	-0.035	-0.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:VAL)