FMO DATABASE

FMODB ID: YZ742

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5605108.659994
FMO2-HF: Nuclear repulsion	5468106.567994
FMO2-HF: Total energy	-137002.092
FMO2-MP2: Total energy	-137407.413992

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.
-15.531	-4.7	7.639	-5.777	-12.693	-0.019

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 : 0.026 / q_NPA : 0.014

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	-0.001	-0.009	2.687	-3.542	-0.642	0.596	-1.673	-1.823	-0.006
4	A	40	THR	0	-0.015	-0.028	5.381	-0.146	-0.042	-0.001	-0.004	-0.099	0.000
5	A	41	ILE	0	-0.003	0.016	3.723	-0.109	0.138	0.007	-0.048	-0.207	0.000
6	A	42	PRO	0	-0.028	0.000	6.586	-0.075	-0.075	0.000	0.000	0.000	0.000
7	A	43	LEU	0	0.021	0.014	10.037	-0.022	-0.022	0.000	0.000	0.000	0.000
8	A	44	THR	0	-0.019	-0.028	11.988	0.013	0.013	0.000	0.000	0.000	0.000
9	A	45	ILE	0	0.022	0.010	15.282	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	46	THR	0	0.027	0.000	18.147	0.014	0.014	0.000	0.000	0.000	0.000
11	A	47	ASN	0	-0.007	0.016	21.306	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	48	ASN	0	0.010	0.005	24.529	0.009	0.009	0.000	0.000	0.000	0.000
13	A	49	SER	0	0.007	-0.023	26.799	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	50	GLY	0	0.001	0.001	28.731	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	51	ARG	1	0.785	0.891	30.990	0.024	0.024	0.000	0.000	0.000	0.000
16	A	52	ALA	0	0.021	0.003	31.987	0.002	0.002	0.000	0.000	0.000	0.000
17	A	53	GLU	-1	-0.863	-0.913	31.673	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	54	GLN	0	0.006	0.012	29.672	0.003	0.003	0.000	0.000	0.000	0.000
19	A	55	ILE	0	0.007	0.001	23.997	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	56	HIS	0	-0.055	-0.012	24.881	0.006	0.006	0.000	0.000	0.000	0.000
21	A	57	ILE	0	0.016	0.000	18.299	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	58	TYR	0	0.044	0.023	19.946	0.006	0.006	0.000	0.000	0.000	0.000
23	A	59	ASN	0	0.056	0.061	12.019	-0.028	-0.028	0.000	0.000	0.000	0.000
24	A	60	LEU	0	-0.010	-0.003	16.397	0.007	0.007	0.000	0.000	0.000	0.000
25	A	61	GLY	0	0.031	0.001	14.851	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	62	THR	0	-0.043	-0.014	14.091	0.025	0.025	0.000	0.000	0.000	0.000
27	A	63	GLU	-1	-0.794	-0.860	11.656	-0.116	-0.116	0.000	0.000	0.000	0.000
28	A	64	LEU	0	-0.001	-0.002	7.198	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	65	SER	0	-0.042	-0.030	10.963	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	66	SER	0	-0.058	-0.068	12.235	0.011	0.011	0.000	0.000	0.000	0.000
31	A	67	GLY	0	0.022	0.017	14.687	0.008	0.008	0.000	0.000	0.000	0.000
32	A	68	ARG	1	0.917	0.963	16.307	0.060	0.060	0.000	0.000	0.000	0.000
33	A	69	GLN	0	0.049	0.025	16.699	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	70	GLY	0	0.007	-0.025	17.890	0.014	0.014	0.000	0.000	0.000	0.000
35	A	71	TRP	0	-0.021	0.006	17.059	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	72	ALA	0	0.029	0.021	13.417	0.005	0.005	0.000	0.000	0.000	0.000
37	A	73	ASP	-1	-0.753	-0.842	15.357	0.036	0.036	0.000	0.000	0.000	0.000
38	A	74	ALA	0	0.034	0.005	15.127	0.001	0.001	0.000	0.000	0.000	0.000
39	A	75	SER	0	-0.069	-0.060	14.835	0.014	0.014	0.000	0.000	0.000	0.000
40	A	76	GLY	0	0.010	0.005	11.475	0.025	0.025	0.000	0.000	0.000	0.000
41	A	77	ALA	0	-0.047	-0.010	12.061	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	78	PHE	0	0.047	0.024	13.503	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	79	HIS	1	0.769	0.863	15.304	0.005	0.005	0.000	0.000	0.000	0.000
44	A	80	PRO	0	0.004	0.015	18.943	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	81	TRP	0	0.047	0.014	20.287	0.012	0.012	0.000	0.000	0.000	0.000
46	A	82	PRO	0	-0.018	-0.003	23.110	0.000	0.000	0.000	0.000	0.000	0.000
47	A	83	ALA	0	0.005	-0.008	26.535	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	84	GLY	0	0.030	0.022	28.512	0.003	0.003	0.000	0.000	0.000	0.000
49	A	85	GLY	0	-0.040	-0.025	29.906	0.002	0.002	0.000	0.000	0.000	0.000
50	A	86	ASN	0	-0.032	0.005	32.703	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	87	PRO	0	0.049	0.001	35.220	0.002	0.002	0.000	0.000	0.000	0.000
52	A	88	PRO	0	0.015	-0.005	30.962	0.001	0.001	0.000	0.000	0.000	0.000
53	A	89	THR	0	-0.025	-0.002	31.823	0.002	0.002	0.000	0.000	0.000	0.000
54	A	90	PRO	0	0.010	-0.007	30.865	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	91	ALA	0	0.011	0.024	25.851	0.001	0.001	0.000	0.000	0.000	0.000
56	A	92	PRO	0	-0.023	-0.009	24.957	0.003	0.003	0.000	0.000	0.000	0.000
57	A	93	ASP	-1	-0.766	-0.864	25.926	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	94	ALA	0	-0.007	0.000	21.076	0.003	0.003	0.000	0.000	0.000	0.000
59	A	95	SER	0	-0.084	-0.060	21.325	0.000	0.000	0.000	0.000	0.000	0.000
60	A	96	ILE	0	-0.030	-0.008	17.473	0.007	0.007	0.000	0.000	0.000	0.000
61	A	97	PRO	0	-0.005	-0.007	21.807	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	98	GLY	0	0.032	0.015	22.132	0.004	0.004	0.000	0.000	0.000	0.000
63	A	99	PRO	0	-0.054	-0.011	21.412	0.004	0.004	0.000	0.000	0.000	0.000
64	A	100	ALA	0	0.024	0.006	24.067	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	101	PRO	0	0.026	-0.002	26.887	0.001	0.001	0.000	0.000	0.000	0.000
66	A	102	GLY	0	-0.007	0.004	27.710	0.003	0.003	0.000	0.000	0.000	0.000
67	A	103	ARG	1	0.912	0.965	25.287	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	104	SER	0	0.024	0.000	19.672	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	105	THR	0	0.006	0.010	19.308	0.004	0.004	0.000	0.000	0.000	0.000
70	A	106	THR	0	-0.036	-0.021	13.863	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	107	ILE	0	-0.009	0.013	13.365	0.002	0.002	0.000	0.000	0.000	0.000
72	A	108	GLN	0	0.020	0.016	9.508	0.025	0.025	0.000	0.000	0.000	0.000
73	A	109	ILE	0	-0.022	-0.010	7.615	-0.024	-0.024	0.000	0.000	0.000	0.000
74	A	110	PRO	0	0.061	0.031	6.930	0.045	0.045	0.000	0.000	0.000	0.000
75	A	111	LYS	1	0.799	0.881	2.250	-0.370	-0.095	2.313	-0.784	-1.804	0.004
76	A	112	PHE	0	-0.032	-0.003	6.484	0.038	0.038	0.000	0.000	0.000	0.000
77	A	113	SER	0	-0.028	-0.016	8.834	-0.051	-0.051	0.000	0.000	0.000	0.000
78	A	114	GLY	0	0.019	-0.001	11.427	0.037	0.037	0.000	0.000	0.000	0.000
79	A	115	ARG	1	0.829	0.918	14.325	0.106	0.106	0.000	0.000	0.000	0.000
80	A	116	ILE	0	-0.034	0.001	13.071	0.015	0.015	0.000	0.000	0.000	0.000
81	A	117	TYR	0	0.039	0.008	16.674	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	118	PHE	0	-0.006	-0.011	20.484	0.010	0.010	0.000	0.000	0.000	0.000
83	A	119	SER	0	0.002	-0.020	22.841	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	120	TYR	0	0.029	0.005	26.573	0.003	0.003	0.000	0.000	0.000	0.000
85	A	121	GLY	0	0.023	0.012	29.547	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	122	ARG	1	0.923	0.961	31.880	0.028	0.028	0.000	0.000	0.000	0.000
87	A	123	LYS	1	0.849	0.927	27.470	0.008	0.008	0.000	0.000	0.000	0.000
88	A	124	MET	0	-0.014	-0.002	25.276	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	125	GLU	-1	-0.835	-0.899	28.472	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	126	PHE	0	0.012	0.003	23.450	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	127	ARG	1	0.840	0.897	27.631	0.039	0.039	0.000	0.000	0.000	0.000
92	A	128	LEU	0	0.013	0.014	25.130	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	129	THR	0	0.017	0.010	27.631	0.004	0.004	0.000	0.000	0.000	0.000
94	A	130	THR	0	0.001	-0.008	28.348	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	131	GLY	0	0.000	-0.002	26.549	0.000	0.000	0.000	0.000	0.000	0.000
96	A	132	GLY	0	-0.016	0.005	23.636	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	133	LEU	0	-0.022	-0.008	20.832	0.007	0.007	0.000	0.000	0.000	0.000
98	A	134	VAL	0	-0.035	-0.019	24.030	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	135	GLN	0	0.010	0.000	20.342	0.007	0.007	0.000	0.000	0.000	0.000
100	A	136	PRO	0	-0.010	-0.006	24.738	0.004	0.004	0.000	0.000	0.000	0.000
101	A	137	ALA	0	0.011	0.016	27.543	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	138	VAL	0	0.044	0.016	29.828	0.004	0.004	0.000	0.000	0.000	0.000
103	A	139	GLN	0	0.033	0.014	31.862	0.004	0.004	0.000	0.000	0.000	0.000
104	A	140	ASN	0	-0.038	-0.027	33.377	0.004	0.004	0.000	0.000	0.000	0.000
105	A	141	PRO	0	-0.021	-0.026	36.106	0.001	0.001	0.000	0.000	0.000	0.000
106	A	142	THR	0	0.000	-0.005	38.393	0.001	0.001	0.000	0.000	0.000	0.000
107	A	143	ASP	-1	-0.799	-0.878	31.499	-0.050	-0.050	0.000	0.000	0.000	0.000
108	A	144	PRO	0	0.036	0.017	31.891	0.002	0.002	0.000	0.000	0.000	0.000
109	A	145	ASN	0	-0.044	-0.041	29.361	0.005	0.005	0.000	0.000	0.000	0.000
110	A	146	ARG	1	0.879	0.957	31.899	0.041	0.041	0.000	0.000	0.000	0.000
111	A	147	ASP	-1	-0.830	-0.893	34.233	-0.028	-0.028	0.000	0.000	0.000	0.000
112	A	148	ILE	0	-0.068	-0.009	29.776	0.003	0.003	0.000	0.000	0.000	0.000
113	A	149	LEU	0	0.006	0.009	30.007	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	150	PHE	0	-0.002	-0.027	24.992	0.003	0.003	0.000	0.000	0.000	0.000
115	A	151	ASN	0	-0.020	-0.017	23.538	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	152	TRP	0	-0.008	-0.014	19.069	0.012	0.012	0.000	0.000	0.000	0.000
117	A	153	SER	0	-0.029	0.013	15.685	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	154	GLU	-1	-0.775	-0.885	15.452	-0.149	-0.149	0.000	0.000	0.000	0.000
119	A	155	TYR	0	-0.025	-0.054	8.760	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	156	THR	0	0.013	0.006	7.824	0.035	0.035	0.000	0.000	0.000	0.000
121	A	157	LEU	0	-0.011	0.013	2.552	-0.676	-0.300	0.818	-0.210	-0.984	0.000
122	A	158	ASN	0	0.044	0.000	4.069	-0.236	-0.023	-0.001	-0.036	-0.176	0.000
123	A	159	ASP	-1	-0.825	-0.911	2.689	-4.143	-1.958	0.675	-1.082	-1.777	-0.010
124	A	160	SER	0	-0.061	-0.020	3.070	-2.398	-1.121	0.253	-0.530	-0.999	-0.005
125	A	161	GLY	0	0.037	0.028	2.304	-1.265	-0.116	1.300	-1.088	-1.361	0.002
126	A	162	LEU	0	-0.024	-0.018	3.071	1.105	0.472	0.017	0.859	-0.243	0.000
127	A	163	TRP	0	-0.012	0.012	5.988	0.024	0.024	0.000	0.000	0.000	0.000
128	A	164	ILE	0	0.009	-0.004	9.655	0.038	0.038	0.000	0.000	0.000	0.000
129	A	165	ASN	0	-0.009	-0.002	12.117	0.016	0.016	0.000	0.000	0.000	0.000
130	A	166	SER	0	0.054	0.033	15.882	0.019	0.019	0.000	0.000	0.000	0.000
131	A	167	THR	0	0.017	0.005	19.385	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	168	GLN	0	0.028	0.013	21.552	0.008	0.008	0.000	0.000	0.000	0.000
133	A	169	VAL	0	0.022	0.040	23.179	0.008	0.008	0.000	0.000	0.000	0.000
134	A	170	ASP	-1	-0.809	-0.903	24.930	-0.094	-0.094	0.000	0.000	0.000	0.000
135	A	171	MET	0	-0.076	-0.027	25.834	0.010	0.010	0.000	0.000	0.000	0.000
136	A	172	PHE	0	0.019	0.023	27.155	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	173	SER	0	0.027	-0.025	27.699	0.006	0.006	0.000	0.000	0.000	0.000
138	A	174	ALA	0	0.005	0.013	26.694	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	175	PRO	0	0.050	0.036	25.574	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	176	TYR	0	-0.075	-0.051	18.632	0.001	0.001	0.000	0.000	0.000	0.000
141	A	177	THR	0	-0.034	-0.017	19.133	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	178	VAL	0	0.019	0.010	14.796	0.012	0.012	0.000	0.000	0.000	0.000
143	A	179	GLY	0	0.020	-0.010	14.318	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	180	VAL	0	-0.005	0.011	8.345	0.007	0.007	0.000	0.000	0.000	0.000
145	A	181	ARG	1	0.835	0.905	9.869	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	182	ARG	1	0.928	0.955	8.341	0.230	0.230	0.000	0.000	0.000	0.000
147	A	183	GLY	0	0.123	0.084	7.486	0.116	0.116	0.000	0.000	0.000	0.000
148	A	184	ASP	-1	-0.820	-0.867	7.988	0.033	0.033	0.000	0.000	0.000	0.000
149	A	185	GLY	0	-0.032	-0.013	11.113	0.032	0.032	0.000	0.000	0.000	0.000
150	A	186	THR	0	-0.050	-0.050	13.014	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	187	THR	0	-0.005	-0.010	12.868	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	188	LEU	0	-0.001	0.011	13.009	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	189	SER	0	-0.046	-0.030	14.876	0.004	0.004	0.000	0.000	0.000	0.000
154	A	190	THR	0	0.005	0.005	17.210	0.000	0.000	0.000	0.000	0.000	0.000
155	A	191	GLY	0	0.065	0.022	19.451	0.002	0.002	0.000	0.000	0.000	0.000
156	A	192	LYS	1	0.792	0.914	21.768	0.058	0.058	0.000	0.000	0.000	0.000
157	A	193	LEU	0	0.038	0.014	24.276	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	194	ARG	1	0.933	0.966	27.953	0.049	0.049	0.000	0.000	0.000	0.000
159	A	195	PRO	0	0.029	0.006	30.672	0.001	0.001	0.000	0.000	0.000	0.000
160	A	196	GLY	0	-0.007	-0.013	33.028	0.000	0.000	0.000	0.000	0.000	0.000
161	A	197	GLY	0	-0.015	-0.009	32.034	0.000	0.000	0.000	0.000	0.000	0.000
162	A	198	TYR	0	0.004	-0.006	29.843	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	199	ASN	0	-0.007	-0.036	32.558	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	200	GLY	0	-0.006	0.012	35.752	0.001	0.001	0.000	0.000	0.000	0.000
165	A	201	VAL	0	0.016	0.003	31.475	0.000	0.000	0.000	0.000	0.000	0.000
166	A	202	PHE	0	0.036	0.003	32.724	0.000	0.000	0.000	0.000	0.000	0.000
167	A	203	ASN	0	-0.012	-0.006	36.973	0.001	0.001	0.000	0.000	0.000	0.000
168	A	204	ALA	0	0.009	0.011	37.659	0.001	0.001	0.000	0.000	0.000	0.000
169	A	205	LEU	0	0.001	-0.006	34.312	0.000	0.000	0.000	0.000	0.000	0.000
170	A	206	ARG	1	0.874	0.935	38.913	0.033	0.033	0.000	0.000	0.000	0.000
171	A	207	GLY	0	-0.013	0.002	41.958	0.001	0.001	0.000	0.000	0.000	0.000
172	A	208	GLN	0	-0.010	0.014	40.439	0.000	0.000	0.000	0.000	0.000	0.000
173	A	209	SER	0	0.002	-0.011	43.040	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	210	GLY	0	0.030	-0.007	44.587	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	211	GLY	0	0.048	0.024	43.433	0.000	0.000	0.000	0.000	0.000	0.000
176	A	212	TRP	0	0.008	-0.007	35.906	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	213	ALA	0	0.038	0.024	39.493	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	214	ASN	0	-0.047	-0.020	41.335	0.002	0.002	0.000	0.000	0.000	0.000
179	A	215	LEU	0	-0.022	0.011	35.704	0.000	0.000	0.000	0.000	0.000	0.000
180	A	216	ILE	0	-0.077	-0.028	36.381	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	217	GLN	0	0.009	0.017	34.760	0.002	0.002	0.000	0.000	0.000	0.000
182	A	218	THR	0	0.022	-0.004	37.219	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	219	ARG	1	0.848	0.919	37.338	0.026	0.026	0.000	0.000	0.000	0.000
184	A	220	SER	0	0.019	0.005	40.691	0.001	0.001	0.000	0.000	0.000	0.000
185	A	221	ASP	-1	-0.878	-0.943	42.398	-0.021	-0.021	0.000	0.000	0.000	0.000
186	A	222	GLY	0	-0.013	-0.015	43.634	0.001	0.001	0.000	0.000	0.000	0.000
187	A	223	THR	0	-0.069	-0.041	38.741	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	224	VAL	0	-0.003	-0.007	35.393	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	225	LEU	0	-0.050	-0.012	33.343	0.001	0.001	0.000	0.000	0.000	0.000
190	A	226	ARG	1	0.825	0.903	30.043	0.046	0.046	0.000	0.000	0.000	0.000
191	A	227	ALA	0	-0.036	0.002	32.182	0.003	0.003	0.000	0.000	0.000	0.000
192	A	228	LEU	0	-0.003	-0.003	31.779	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	229	SER	0	0.019	0.005	29.449	0.003	0.003	0.000	0.000	0.000	0.000
194	A	230	PRO	0	0.058	0.006	31.804	0.003	0.003	0.000	0.000	0.000	0.000
195	A	231	LEU	0	-0.027	0.008	29.979	0.003	0.003	0.000	0.000	0.000	0.000
196	A	232	TYR	0	-0.010	-0.024	27.690	0.005	0.005	0.000	0.000	0.000	0.000
197	A	233	GLY	0	0.041	0.012	34.162	0.004	0.004	0.000	0.000	0.000	0.000
198	A	234	VAL	0	-0.049	-0.022	36.896	0.003	0.003	0.000	0.000	0.000	0.000
199	A	235	GLU	-1	-0.946	-0.955	34.742	-0.060	-0.060	0.000	0.000	0.000	0.000
200	A	236	THR	0	-0.064	-0.053	37.198	0.003	0.003	0.000	0.000	0.000	0.000
201	A	237	GLY	0	-0.005	0.011	39.747	0.003	0.003	0.000	0.000	0.000	0.000
202	A	238	ALA	0	-0.060	-0.010	39.646	0.002	0.002	0.000	0.000	0.000	0.000
203	A	239	LEU	0	-0.024	-0.019	38.045	0.001	0.001	0.000	0.000	0.000	0.000
204	A	240	PRO	0	0.026	0.019	41.817	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	241	ALA	0	0.037	-0.005	41.588	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	242	SER	0	0.048	0.020	42.429	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	243	VAL	0	-0.024	0.002	40.528	0.000	0.000	0.000	0.000	0.000	0.000
208	A	244	MET	0	0.005	-0.002	37.854	0.001	0.001	0.000	0.000	0.000	0.000
209	A	245	ASP	-1	-0.822	-0.920	42.292	-0.049	-0.049	0.000	0.000	0.000	0.000
210	A	246	ASP	-1	-0.902	-0.943	45.136	-0.040	-0.040	0.000	0.000	0.000	0.000
211	A	247	TYR	0	-0.059	-0.037	39.176	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	248	ILE	0	0.005	-0.001	39.900	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	249	ASN	0	0.026	0.013	42.969	0.000	0.000	0.000	0.000	0.000	0.000
214	A	250	ARG	1	0.827	0.885	45.283	0.047	0.047	0.000	0.000	0.000	0.000
215	A	251	VAL	0	-0.025	-0.002	40.094	0.000	0.000	0.000	0.000	0.000	0.000
216	A	252	TRP	0	-0.030	-0.033	39.569	0.001	0.001	0.000	0.000	0.000	0.000
217	A	253	ASN	0	0.022	0.016	45.063	0.000	0.000	0.000	0.000	0.000	0.000
218	A	254	LYS	1	0.863	0.933	42.370	0.055	0.055	0.000	0.000	0.000	0.000
219	A	255	TYR	0	-0.012	-0.033	40.456	0.001	0.001	0.000	0.000	0.000	0.000
220	A	256	THR	0	-0.016	-0.001	44.803	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	257	GLY	0	-0.017	-0.010	47.889	0.001	0.001	0.000	0.000	0.000	0.000
222	A	258	THR	0	-0.030	-0.019	44.787	0.001	0.001	0.000	0.000	0.000	0.000
223	A	259	ASP	-1	-0.821	-0.887	41.888	-0.055	-0.055	0.000	0.000	0.000	0.000
224	A	260	LEU	0	-0.053	-0.019	37.032	0.000	0.000	0.000	0.000	0.000	0.000
225	A	261	ILE	0	-0.033	-0.011	35.683	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	262	VAL	0	0.019	0.009	31.372	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	263	THR	0	0.002	-0.009	30.341	0.003	0.003	0.000	0.000	0.000	0.000
228	A	264	PRO	0	-0.037	-0.010	27.366	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	265	PHE	0	-0.014	-0.014	23.627	-0.013	-0.013	0.000	0.000	0.000	0.000
230	A	266	ALA	0	0.024	0.009	22.035	0.007	0.007	0.000	0.000	0.000	0.000
231	A	267	ASP	-1	-0.797	-0.875	21.214	-0.185	-0.185	0.000	0.000	0.000	0.000
232	A	268	ARG	1	0.795	0.876	22.596	0.177	0.177	0.000	0.000	0.000	0.000
233	A	269	PRO	0	0.040	0.027	26.522	0.005	0.005	0.000	0.000	0.000	0.000
234	A	270	ASP	-1	-0.883	-0.944	29.354	-0.087	-0.087	0.000	0.000	0.000	0.000
235	A	271	VAL	0	-0.053	-0.018	28.800	0.005	0.005	0.000	0.000	0.000	0.000
236	A	272	ARG	1	0.874	0.924	31.117	0.080	0.080	0.000	0.000	0.000	0.000
237	A	273	TYR	0	0.000	0.004	30.258	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	274	THR	0	-0.001	-0.002	35.494	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	275	GLY	0	-0.002	0.008	38.945	0.001	0.001	0.000	0.000	0.000	0.000
240	A	276	ARG	1	0.824	0.892	40.009	0.051	0.051	0.000	0.000	0.000	0.000
241	A	277	VAL	0	-0.031	-0.022	43.553	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	278	SER	0	0.047	0.021	45.344	0.002	0.002	0.000	0.000	0.000	0.000
243	A	279	GLY	0	0.007	0.005	47.583	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	280	GLY	0	-0.007	-0.001	47.809	0.000	0.000	0.000	0.000	0.000	0.000
245	A	281	VAL	0	-0.025	-0.009	42.591	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	282	LEU	0	-0.005	0.017	38.461	0.001	0.001	0.000	0.000	0.000	0.000
247	A	283	ARG	1	0.878	0.923	40.277	0.049	0.049	0.000	0.000	0.000	0.000
248	A	284	PHE	0	0.052	0.017	36.473	0.001	0.001	0.000	0.000	0.000	0.000
249	A	285	THR	0	0.032	0.017	38.610	0.000	0.000	0.000	0.000	0.000	0.000
250	A	286	ASP	-1	-0.808	-0.890	35.327	-0.080	-0.080	0.000	0.000	0.000	0.000
251	A	287	GLY	0	0.006	-0.002	36.340	0.004	0.004	0.000	0.000	0.000	0.000
252	A	288	SER	0	-0.107	-0.072	38.136	0.004	0.004	0.000	0.000	0.000	0.000
253	A	289	GLY	0	0.018	0.009	40.073	0.004	0.004	0.000	0.000	0.000	0.000
254	A	290	ALA	0	-0.022	0.005	39.040	0.002	0.002	0.000	0.000	0.000	0.000
255	A	291	VAL	0	-0.013	-0.022	39.557	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	292	VAL	0	-0.011	-0.002	34.681	0.000	0.000	0.000	0.000	0.000	0.000
257	A	293	THR	0	0.001	0.002	33.828	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	294	THR	0	-0.058	-0.023	36.616	0.004	0.004	0.000	0.000	0.000	0.000
259	A	295	PHE	0	0.020	0.018	33.094	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	296	GLN	0	0.043	0.015	38.945	0.005	0.005	0.000	0.000	0.000	0.000
261	A	297	LYS	1	0.921	0.944	40.279	0.045	0.045	0.000	0.000	0.000	0.000
262	A	298	PRO	0	-0.009	0.008	37.817	0.001	0.001	0.000	0.000	0.000	0.000
263	A	299	ASP	-1	-0.750	-0.862	38.829	-0.060	-0.060	0.000	0.000	0.000	0.000
264	A	300	ALA	0	0.007	0.008	38.321	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	301	SER	0	0.009	0.003	35.560	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	302	SER	0	-0.016	-0.037	34.240	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	303	VAL	0	0.005	0.002	33.432	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	304	PHE	0	-0.015	-0.018	32.472	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	305	GLY	0	0.004	-0.002	30.161	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	306	CYS	0	-0.109	-0.032	28.052	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	307	HIS	0	0.049	0.017	29.095	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	308	ARG	1	0.944	0.970	31.382	0.072	0.072	0.000	0.000	0.000	0.000
273	A	309	LEU	0	0.014	0.017	34.680	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	310	LEU	0	-0.061	-0.040	32.626	0.001	0.001	0.000	0.000	0.000	0.000
275	A	311	ASP	-1	-0.829	-0.866	30.740	-0.098	-0.098	0.000	0.000	0.000	0.000
276	A	312	ALA	0	0.027	0.004	26.969	0.002	0.002	0.000	0.000	0.000	0.000
277	A	313	PRO	0	-0.014	0.015	26.215	-0.010	-0.010	0.000	0.000	0.000	0.000
278	A	314	ASN	0	-0.022	-0.025	20.570	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	315	ASP	-1	-0.813	-0.912	24.421	-0.109	-0.109	0.000	0.000	0.000	0.000
280	A	316	GLN	0	-0.104	-0.067	27.682	0.005	0.005	0.000	0.000	0.000	0.000
281	A	317	VAL	0	0.033	0.018	28.427	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	318	ARG	1	0.796	0.868	29.814	0.086	0.086	0.000	0.000	0.000	0.000
283	A	319	GLY	0	0.046	0.051	26.635	0.001	0.001	0.000	0.000	0.000	0.000
284	A	320	PRO	0	0.006	-0.020	24.793	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	321	ILE	0	0.020	0.020	26.743	0.002	0.002	0.000	0.000	0.000	0.000
286	A	322	SER	0	0.016	-0.021	29.352	0.005	0.005	0.000	0.000	0.000	0.000
287	A	323	ARG	1	0.967	1.003	22.643	0.179	0.179	0.000	0.000	0.000	0.000
288	A	324	THR	0	-0.014	0.000	27.631	0.001	0.001	0.000	0.000	0.000	0.000
289	A	325	LEU	0	-0.006	0.000	29.418	0.005	0.005	0.000	0.000	0.000	0.000
290	A	326	CYS	0	-0.053	-0.014	29.208	0.005	0.005	0.000	0.000	0.000	0.000
291	A	327	ALA	0	0.022	0.017	27.995	0.005	0.005	0.000	0.000	0.000	0.000
292	A	328	GLY	0	0.060	0.034	30.060	0.004	0.004	0.000	0.000	0.000	0.000
293	A	329	PHE	0	-0.003	-0.024	33.423	0.007	0.007	0.000	0.000	0.000	0.000
294	A	330	ASN	0	-0.036	-0.026	31.466	0.007	0.007	0.000	0.000	0.000	0.000
295	A	331	ARG	1	0.781	0.878	25.903	0.116	0.116	0.000	0.000	0.000	0.000
296	A	332	THR	0	0.004	0.016	33.885	0.003	0.003	0.000	0.000	0.000	0.000
297	A	333	THR	0	-0.012	-0.024	33.861	0.004	0.004	0.000	0.000	0.000	0.000
298	A	334	LEU	0	-0.005	0.015	35.014	0.001	0.001	0.000	0.000	0.000	0.000
299	A	335	LEU	0	-0.024	0.004	38.111	0.002	0.002	0.000	0.000	0.000	0.000
300	A	336	ALA	0	-0.024	-0.004	39.727	0.002	0.002	0.000	0.000	0.000	0.000
301	A	337	ASN	0	-0.044	-0.036	34.912	0.004	0.004	0.000	0.000	0.000	0.000
302	A	338	PRO	0	-0.005	0.012	37.779	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	339	HIS	0	0.003	0.000	35.843	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	340	GLN	0	-0.049	0.001	32.767	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	341	PRO	0	0.068	0.012	27.627	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	342	ASP	-1	-0.784	-0.870	30.725	-0.081	-0.081	0.000	0.000	0.000	0.000
307	A	343	ARG	1	0.965	0.974	29.695	0.076	0.076	0.000	0.000	0.000	0.000
308	A	344	SER	0	-0.038	-0.021	29.784	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	345	ALA	0	0.084	0.030	29.599	0.001	0.001	0.000	0.000	0.000	0.000
310	A	346	ALA	0	-0.048	-0.013	31.571	0.003	0.003	0.000	0.000	0.000	0.000
311	A	347	GLY	0	0.021	0.013	35.106	0.004	0.004	0.000	0.000	0.000	0.000
312	A	348	PHE	0	-0.020	-0.001	28.863	0.000	0.000	0.000	0.000	0.000	0.000
313	A	349	TYR	0	-0.034	-0.026	30.569	0.002	0.002	0.000	0.000	0.000	0.000
314	A	350	GLN	0	-0.006	-0.007	36.778	0.005	0.005	0.000	0.000	0.000	0.000
315	A	351	GLU	-1	-0.810	-0.858	40.235	-0.046	-0.046	0.000	0.000	0.000	0.000
316	A	352	PRO	0	0.025	0.012	41.628	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	353	VAL	0	-0.028	0.001	41.659	0.000	0.000	0.000	0.000	0.000	0.000
318	A	354	THR	0	0.044	-0.008	37.294	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	355	ASN	0	0.022	0.006	31.843	0.005	0.005	0.000	0.000	0.000	0.000
320	A	356	HIS	0	0.018	0.006	34.771	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	357	TYR	0	-0.014	-0.016	28.500	0.004	0.004	0.000	0.000	0.000	0.000
322	A	358	ALA	0	0.012	0.003	30.292	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	359	ARG	1	0.866	0.942	31.195	0.050	0.050	0.000	0.000	0.000	0.000
324	A	360	ILE	0	-0.040	-0.024	33.425	0.001	0.001	0.000	0.000	0.000	0.000
325	A	361	ILE	0	0.024	0.016	27.682	0.002	0.002	0.000	0.000	0.000	0.000
326	A	362	HIS	1	0.777	0.862	25.947	0.101	0.101	0.000	0.000	0.000	0.000
327	A	363	ALA	0	-0.030	-0.004	29.708	0.000	0.000	0.000	0.000	0.000	0.000
328	A	364	HIS	0	-0.062	-0.039	31.607	0.007	0.007	0.000	0.000	0.000	0.000
329	A	365	MET	0	-0.016	0.021	24.644	0.005	0.005	0.000	0.000	0.000	0.000
330	A	366	ALA	0	-0.047	-0.033	26.091	0.001	0.001	0.000	0.000	0.000	0.000
331	A	367	ASP	-1	-0.815	-0.906	22.132	-0.112	-0.112	0.000	0.000	0.000	0.000
332	A	368	GLY	0	-0.008	0.006	25.690	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	369	LYS	1	0.831	0.933	21.042	0.126	0.126	0.000	0.000	0.000	0.000
334	A	370	ALA	0	-0.016	-0.018	23.734	0.007	0.007	0.000	0.000	0.000	0.000
335	A	371	TYR	0	-0.062	-0.028	18.267	-0.013	-0.013	0.000	0.000	0.000	0.000
336	A	372	GLY	0	0.013	0.001	23.538	0.006	0.006	0.000	0.000	0.000	0.000
337	A	373	PHE	0	-0.015	-0.020	26.389	0.008	0.008	0.000	0.000	0.000	0.000
338	A	374	ALA	0	0.061	0.019	24.160	-0.007	-0.007	0.000	0.000	0.000	0.000
339	A	375	PHE	0	0.049	0.011	22.909	-0.009	-0.009	0.000	0.000	0.000	0.000
340	A	376	ASP	-1	-0.765	-0.857	24.016	-0.108	-0.108	0.000	0.000	0.000	0.000
341	A	377	ASP	-1	-0.822	-0.902	20.010	-0.183	-0.183	0.000	0.000	0.000	0.000
342	A	378	VAL	0	-0.005	0.006	21.833	-0.005	-0.005	0.000	0.000	0.000	0.000
343	A	379	GLY	0	-0.014	-0.020	24.319	0.011	0.011	0.000	0.000	0.000	0.000
344	A	380	HIS	0	-0.057	-0.019	19.174	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	381	HIS	0	-0.033	-0.012	21.899	0.009	0.009	0.000	0.000	0.000	0.000
346	A	382	GLU	-1	-0.799	-0.915	17.797	-0.200	-0.200	0.000	0.000	0.000	0.000
347	A	383	SER	0	-0.022	-0.011	19.905	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	384	LEU	0	-0.028	-0.023	12.664	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	385	VAL	0	-0.046	-0.017	12.668	0.008	0.008	0.000	0.000	0.000	0.000
350	A	386	HIS	0	-0.022	-0.040	6.692	0.044	0.044	0.000	0.000	0.000	0.000
351	A	387	ASP	-1	-0.826	-0.932	6.871	-0.476	-0.476	0.000	0.000	0.000	0.000
352	A	388	GLY	0	0.042	0.024	4.888	-0.112	-0.112	0.000	0.000	0.000	0.000
353	A	389	ASP	-1	-0.979	-0.983	2.466	-3.226	-1.273	0.653	-0.959	-1.647	-0.007
354	A	390	PRO	0	-0.040	-0.003	2.309	-0.130	0.433	1.010	-0.192	-1.381	0.003
355	A	391	ARG	1	0.870	0.909	4.251	-0.209	0.013	-0.001	-0.030	-0.192	0.000
356	A	392	GLY	0	0.008	-0.006	6.975	0.084	0.084	0.000	0.000	0.000	0.000
357	A	393	ALA	0	-0.023	0.006	8.422	-0.079	-0.079	0.000	0.000	0.000	0.000
358	A	394	SER	0	-0.042	-0.027	10.422	0.031	0.031	0.000	0.000	0.000	0.000
359	A	395	LEU	0	0.039	0.029	14.184	-0.023	-0.023	0.000	0.000	0.000	0.000
360	A	396	THR	0	-0.064	-0.032	16.963	0.019	0.019	0.000	0.000	0.000	0.000
361	A	397	LEU	0	0.042	0.021	20.482	-0.007	-0.007	0.000	0.000	0.000	0.000
362	A	398	ASP	-1	-0.788	-0.892	23.560	-0.043	-0.043	0.000	0.000	0.000	0.000
363	A	399	PRO	0	0.015	0.012	26.072	0.001	0.001	0.000	0.000	0.000	0.000
364	A	400	PHE	0	-0.015	-0.007	29.061	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	401	ASP	-1	-0.827	-0.880	31.879	-0.032	-0.032	0.000	0.000	0.000	0.000

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