FMO DATABASE

FMODB ID: QY9NY

Calculation Name: 4NF7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NF7

Chain ID: A

ChEMBL ID:

UniProt ID: E0RXM0

Base Structure: X-ray

Registration Date: 2023-09-20

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	363
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6520208.953279
FMO2-HF: Nuclear repulsion	6372766.760872
FMO2-HF: Total energy	-147442.192406
FMO2-MP2: Total energy	-147868.446996

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:32:GLY)

Summations of interaction energy for fragment #1(A:32: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.
2.596	4.96	0.069	-1.051	-1.382	0

Interaction energy analysis for fragmet #1(A:32:GLY)

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 : -0.002

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].
3	A	34	GLY	0	0.048	0.032	3.568	-0.019	1.725	-0.009	-0.903	-0.832
4	A	35	THR	0	-0.010	-0.035	5.554	0.602	0.602	0.000	0.000	0.000
5	A	36	ASP	-1	-0.876	-0.944	8.655	-0.709	-0.709	0.000	0.000	0.000
6	A	37	ARG	1	0.795	0.897	10.614	-0.280	-0.280	0.000	0.000	0.000
7	A	38	SER	0	-0.013	-0.010	12.787	0.004	0.004	0.000	0.000	0.000
8	A	39	ALA	0	0.101	0.019	15.466	0.032	0.032	0.000	0.000	0.000
9	A	40	THR	0	-0.023	-0.020	17.205	0.022	0.022	0.000	0.000	0.000
10	A	41	GLN	0	0.004	0.009	15.163	-0.001	-0.001	0.000	0.000	0.000
11	A	42	VAL	0	0.022	0.034	12.395	0.035	0.035	0.000	0.000	0.000
12	A	43	VAL	0	0.021	-0.006	15.011	0.033	0.033	0.000	0.000	0.000
13	A	44	SER	0	-0.042	-0.047	18.549	-0.003	-0.003	0.000	0.000	0.000
14	A	45	ASP	-1	-0.805	-0.855	13.812	0.405	0.405	0.000	0.000	0.000
15	A	46	MET	0	-0.037	0.013	14.982	0.019	0.019	0.000	0.000	0.000
16	A	47	ARG	1	0.836	0.933	18.189	-0.189	-0.189	0.000	0.000	0.000
17	A	48	VAL	0	-0.020	-0.020	20.738	-0.030	-0.030	0.000	0.000	0.000
18	A	49	GLY	0	0.016	0.003	20.831	0.032	0.032	0.000	0.000	0.000
19	A	50	TRP	0	-0.025	-0.011	21.364	-0.019	-0.019	0.000	0.000	0.000
20	A	51	ASN	0	-0.007	-0.025	21.716	0.020	0.020	0.000	0.000	0.000
21	A	52	ILE	0	-0.016	0.000	19.577	-0.008	-0.008	0.000	0.000	0.000
22	A	53	GLY	0	0.054	0.018	23.916	-0.006	-0.006	0.000	0.000	0.000
23	A	54	ASN	0	-0.013	-0.005	27.153	0.002	0.002	0.000	0.000	0.000
24	A	55	SER	0	0.022	0.018	24.933	-0.002	-0.002	0.000	0.000	0.000
25	A	56	LEU	0	0.025	0.016	21.107	-0.010	-0.010	0.000	0.000	0.000
26	A	57	ASP	-1	-0.799	-0.896	25.131	0.103	0.103	0.000	0.000	0.000
27	A	58	SER	0	0.022	0.020	27.119	-0.011	-0.011	0.000	0.000	0.000
28	A	59	PHE	0	-0.044	-0.020	29.979	0.000	0.000	0.000	0.000	0.000
29	A	60	GLY	0	0.033	0.012	32.448	-0.001	-0.001	0.000	0.000	0.000
30	A	61	GLN	0	-0.014	-0.014	35.731	0.000	0.000	0.000	0.000	0.000
31	A	62	SER	0	0.017	-0.033	37.063	-0.001	-0.001	0.000	0.000	0.000
32	A	63	TYR	0	-0.082	-0.039	38.100	-0.001	-0.001	0.000	0.000	0.000
33	A	64	ASN	0	-0.053	-0.025	37.575	-0.004	-0.004	0.000	0.000	0.000
34	A	65	PHE	0	-0.036	0.019	34.538	0.003	0.003	0.000	0.000	0.000
35	A	66	PRO	0	-0.066	-0.019	31.900	-0.003	-0.003	0.000	0.000	0.000
36	A	67	TYR	0	0.057	0.014	31.670	-0.001	-0.001	0.000	0.000	0.000
37	A	68	THR	0	-0.027	-0.026	30.968	0.004	0.004	0.000	0.000	0.000
38	A	69	SER	0	-0.032	-0.016	29.833	0.001	0.001	0.000	0.000	0.000
39	A	70	LEU	0	0.010	0.000	24.630	-0.001	-0.001	0.000	0.000	0.000
40	A	71	ASN	0	0.016	-0.011	28.662	-0.003	-0.003	0.000	0.000	0.000
41	A	72	GLU	-1	-0.773	-0.839	24.729	0.150	0.150	0.000	0.000	0.000
42	A	73	THR	0	0.013	0.003	28.325	0.002	0.002	0.000	0.000	0.000
43	A	74	TYR	0	-0.045	-0.002	31.467	-0.006	-0.006	0.000	0.000	0.000
44	A	75	TRP	0	-0.035	-0.017	31.815	-0.003	-0.003	0.000	0.000	0.000
45	A	76	GLY	0	-0.010	-0.001	34.658	0.000	0.000	0.000	0.000	0.000
46	A	77	ASN	0	-0.049	-0.020	30.421	-0.002	-0.002	0.000	0.000	0.000
47	A	78	PRO	0	-0.023	-0.009	29.647	-0.002	-0.002	0.000	0.000	0.000
48	A	79	ALA	0	0.004	-0.002	26.239	0.005	0.005	0.000	0.000	0.000
49	A	80	THR	0	-0.012	-0.021	21.478	0.003	0.003	0.000	0.000	0.000
50	A	81	THR	0	0.012	0.007	22.376	0.005	0.005	0.000	0.000	0.000
51	A	82	LYS	1	0.852	0.915	15.076	-0.377	-0.377	0.000	0.000	0.000
52	A	83	ALA	0	0.032	0.010	19.883	0.012	0.012	0.000	0.000	0.000
53	A	84	LEU	0	0.006	0.013	22.739	0.000	0.000	0.000	0.000	0.000
54	A	85	ILE	0	0.034	0.004	17.103	-0.002	-0.002	0.000	0.000	0.000
55	A	86	ASP	-1	-0.781	-0.858	18.213	0.348	0.348	0.000	0.000	0.000
56	A	87	GLU	-1	-0.811	-0.891	20.311	0.175	0.175	0.000	0.000	0.000
57	A	88	VAL	0	-0.037	-0.009	21.247	-0.009	-0.009	0.000	0.000	0.000
58	A	89	ALA	0	0.037	0.009	18.243	-0.003	-0.003	0.000	0.000	0.000
59	A	90	LYS	1	0.734	0.840	20.095	-0.190	-0.190	0.000	0.000	0.000
60	A	91	ALA	0	-0.041	-0.005	22.765	-0.014	-0.014	0.000	0.000	0.000
61	A	92	GLY	0	0.005	-0.002	22.509	-0.017	-0.017	0.000	0.000	0.000
62	A	93	PHE	0	-0.045	-0.021	21.463	0.000	0.000	0.000	0.000	0.000
63	A	94	ASN	0	0.017	-0.018	16.594	-0.006	-0.006	0.000	0.000	0.000
64	A	95	THR	0	-0.007	-0.006	15.964	0.063	0.063	0.000	0.000	0.000
65	A	96	ILE	0	0.002	-0.001	16.581	-0.038	-0.038	0.000	0.000	0.000
66	A	97	ARG	1	0.711	0.832	17.288	-0.110	-0.110	0.000	0.000	0.000
67	A	98	ILE	0	-0.007	-0.021	16.299	-0.006	-0.006	0.000	0.000	0.000
68	A	99	PRO	0	0.014	0.005	20.148	-0.007	-0.007	0.000	0.000	0.000
69	A	100	VAL	0	-0.012	0.001	20.380	0.004	0.004	0.000	0.000	0.000
70	A	101	SER	0	-0.039	-0.025	23.518	-0.008	-0.008	0.000	0.000	0.000
71	A	102	TRP	0	0.048	-0.005	18.490	-0.003	-0.003	0.000	0.000	0.000
72	A	103	GLY	0	0.053	0.020	25.683	-0.004	-0.004	0.000	0.000	0.000
73	A	104	GLN	0	-0.025	-0.008	28.384	-0.009	-0.009	0.000	0.000	0.000
74	A	105	TYR	0	0.013	0.012	26.409	-0.003	-0.003	0.000	0.000	0.000
75	A	106	THR	0	-0.124	-0.052	26.552	-0.004	-0.004	0.000	0.000	0.000
76	A	107	SER	0	0.007	0.001	29.045	-0.004	-0.004	0.000	0.000	0.000
77	A	108	GLY	0	0.015	0.001	30.506	-0.002	-0.002	0.000	0.000	0.000
78	A	109	SER	0	-0.022	-0.038	32.681	0.002	0.002	0.000	0.000	0.000
79	A	110	ASP	-1	-0.866	-0.908	28.438	0.002	0.002	0.000	0.000	0.000
80	A	111	TYR	0	0.003	0.008	27.591	0.001	0.001	0.000	0.000	0.000
81	A	112	GLN	0	0.010	0.013	23.906	0.001	0.001	0.000	0.000	0.000
82	A	113	ILE	0	0.021	0.000	21.782	0.001	0.001	0.000	0.000	0.000
83	A	114	PRO	0	-0.019	0.011	24.189	-0.002	-0.002	0.000	0.000	0.000
84	A	115	ASP	-1	-0.855	-0.943	22.048	0.063	0.063	0.000	0.000	0.000
85	A	116	PHE	0	-0.028	-0.015	21.659	0.014	0.014	0.000	0.000	0.000
86	A	117	VAL	0	0.009	0.016	22.411	0.012	0.012	0.000	0.000	0.000
87	A	118	MET	0	0.005	0.016	17.301	0.020	0.020	0.000	0.000	0.000
88	A	119	ASN	0	-0.019	-0.020	17.817	0.031	0.031	0.000	0.000	0.000
89	A	120	ARG	1	0.739	0.836	18.115	-0.144	-0.144	0.000	0.000	0.000
90	A	121	VAL	0	0.014	0.001	16.870	0.021	0.021	0.000	0.000	0.000
91	A	122	LYS	1	0.849	0.915	10.950	-0.306	-0.306	0.000	0.000	0.000
92	A	123	GLU	-1	-0.834	-0.872	14.298	0.245	0.245	0.000	0.000	0.000
93	A	124	VAL	0	0.013	0.000	15.981	0.036	0.036	0.000	0.000	0.000
94	A	125	VAL	0	0.021	0.013	11.419	0.028	0.028	0.000	0.000	0.000
95	A	126	ASP	-1	-0.771	-0.854	10.601	0.634	0.634	0.000	0.000	0.000
96	A	127	TYR	0	-0.109	-0.092	12.338	0.059	0.059	0.000	0.000	0.000
97	A	128	CYS	0	-0.027	-0.004	13.914	-0.015	-0.015	0.000	0.000	0.000
98	A	129	ILE	0	0.007	0.003	7.580	0.062	0.062	0.000	0.000	0.000
99	A	130	VAL	0	-0.064	-0.033	9.447	0.213	0.213	0.000	0.000	0.000
100	A	131	ASN	0	-0.068	-0.049	10.662	-0.039	-0.039	0.000	0.000	0.000
101	A	132	ASP	-1	-0.874	-0.934	9.520	1.320	1.320	0.000	0.000	0.000
102	A	133	MET	0	-0.064	0.003	11.063	-0.072	-0.072	0.000	0.000	0.000
103	A	134	TYR	0	-0.068	-0.067	11.746	0.134	0.134	0.000	0.000	0.000
104	A	135	VAL	0	-0.018	-0.013	12.357	-0.046	-0.046	0.000	0.000	0.000
105	A	136	ILE	0	-0.007	-0.003	13.965	-0.016	-0.016	0.000	0.000	0.000
106	A	137	LEU	0	0.030	0.032	15.409	-0.013	-0.013	0.000	0.000	0.000
107	A	138	ASN	0	-0.008	-0.031	17.349	-0.014	-0.014	0.000	0.000	0.000
108	A	139	SER	0	-0.021	-0.010	20.665	-0.003	-0.003	0.000	0.000	0.000
109	A	140	HIS	0	0.051	0.005	23.963	0.000	0.000	0.000	0.000	0.000
110	A	141	HIS	0	0.002	0.007	26.571	-0.010	-0.010	0.000	0.000	0.000
111	A	142	ASP	-1	-0.789	-0.862	26.614	0.068	0.068	0.000	0.000	0.000
112	A	143	ILE	0	-0.066	-0.028	30.058	-0.007	-0.007	0.000	0.000	0.000
113	A	144	ASN	0	0.029	0.000	33.147	0.000	0.000	0.000	0.000	0.000
114	A	145	SER	0	0.052	0.002	35.854	-0.002	-0.002	0.000	0.000	0.000
115	A	146	ASP	-1	-0.889	-0.889	37.939	0.037	0.037	0.000	0.000	0.000
116	A	147	TYR	0	0.014	-0.010	34.190	-0.004	-0.004	0.000	0.000	0.000
117	A	148	CYS	0	-0.013	0.018	34.508	0.004	0.004	0.000	0.000	0.000
118	A	149	PHE	0	0.003	0.007	30.757	-0.004	-0.004	0.000	0.000	0.000
119	A	150	TYR	0	0.007	0.007	28.611	-0.005	-0.005	0.000	0.000	0.000
120	A	151	VAL	0	0.048	0.007	32.913	0.002	0.002	0.000	0.000	0.000
121	A	152	PRO	0	-0.050	0.016	34.189	-0.003	-0.003	0.000	0.000	0.000
122	A	153	ASN	0	0.074	0.022	35.835	-0.001	-0.001	0.000	0.000	0.000
123	A	154	ASN	0	0.004	-0.035	38.407	-0.001	-0.001	0.000	0.000	0.000
124	A	155	ALA	0	-0.055	-0.013	40.059	-0.001	-0.001	0.000	0.000	0.000
125	A	156	ASN	0	-0.016	-0.018	36.922	0.001	0.001	0.000	0.000	0.000
126	A	157	LYS	1	0.822	0.919	33.959	-0.002	-0.002	0.000	0.000	0.000
127	A	158	ASP	-1	-0.860	-0.930	34.039	0.005	0.005	0.000	0.000	0.000
128	A	159	ARG	1	0.814	0.891	33.497	-0.025	-0.025	0.000	0.000	0.000
129	A	160	SER	0	0.033	0.001	31.960	0.004	0.004	0.000	0.000	0.000
130	A	161	GLU	-1	-0.814	-0.899	29.512	0.008	0.008	0.000	0.000	0.000
131	A	162	LYS	1	0.781	0.880	28.644	-0.008	-0.008	0.000	0.000	0.000
132	A	163	TYR	0	0.008	-0.001	26.797	-0.001	-0.001	0.000	0.000	0.000
133	A	164	PHE	0	0.037	0.006	25.121	0.002	0.002	0.000	0.000	0.000
134	A	165	LYS	1	0.978	0.990	23.975	0.013	0.013	0.000	0.000	0.000
135	A	166	SER	0	-0.027	-0.024	23.515	-0.004	-0.004	0.000	0.000	0.000
136	A	167	ILE	0	0.039	0.028	22.989	0.001	0.001	0.000	0.000	0.000
137	A	168	TRP	0	-0.023	-0.005	17.159	0.006	0.006	0.000	0.000	0.000
138	A	169	THR	0	-0.053	-0.045	18.579	-0.005	-0.005	0.000	0.000	0.000
139	A	170	GLN	0	-0.071	-0.042	18.695	-0.002	-0.002	0.000	0.000	0.000
140	A	171	ILE	0	0.051	0.022	16.166	0.006	0.006	0.000	0.000	0.000
141	A	172	ALA	0	0.012	0.008	14.326	0.022	0.022	0.000	0.000	0.000
142	A	173	LYS	1	0.890	0.941	13.288	0.006	0.006	0.000	0.000	0.000
143	A	174	GLU	-1	-0.881	-0.926	13.331	0.130	0.130	0.000	0.000	0.000
144	A	175	PHE	0	0.003	-0.016	10.738	0.026	0.026	0.000	0.000	0.000
145	A	176	ARG	1	0.848	0.934	9.454	0.115	0.115	0.000	0.000	0.000
146	A	177	ASN	0	-0.026	-0.031	6.087	-0.143	-0.143	0.000	0.000	0.000
147	A	178	TYR	0	-0.046	-0.037	4.399	-0.011	0.171	-0.001	-0.013	-0.168
148	A	179	ASP	-1	-0.812	-0.869	2.971	2.056	2.394	0.081	-0.126	-0.293
149	A	180	TYR	0	0.022	-0.014	4.845	-0.085	-0.014	-0.001	-0.008	-0.062
150	A	181	HIS	1	0.777	0.884	6.520	-1.934	-1.934	0.000	0.000	0.000
151	A	182	LEU	0	-0.033	0.005	8.686	-0.104	-0.104	0.000	0.000	0.000
152	A	183	VAL	0	-0.007	0.002	10.534	-0.095	-0.095	0.000	0.000	0.000
153	A	184	PHE	0	0.020	0.002	12.362	0.010	0.010	0.000	0.000	0.000
154	A	185	GLU	-1	-0.736	-0.844	16.213	0.103	0.103	0.000	0.000	0.000
155	A	186	THR	0	-0.017	-0.023	19.988	0.003	0.003	0.000	0.000	0.000
156	A	187	MET	0	-0.050	-0.023	22.208	-0.006	-0.006	0.000	0.000	0.000
157	A	188	ASN	0	0.022	0.025	25.074	0.008	0.008	0.000	0.000	0.000
158	A	189	GLU	-1	-0.832	-0.895	26.573	0.072	0.072	0.000	0.000	0.000
159	A	190	PRO	0	-0.028	-0.003	28.882	-0.004	-0.004	0.000	0.000	0.000
160	A	191	ARG	1	0.866	0.921	31.651	-0.053	-0.053	0.000	0.000	0.000
161	A	192	LEU	0	-0.033	-0.028	35.485	-0.001	-0.001	0.000	0.000	0.000
162	A	193	VAL	0	-0.003	-0.011	36.229	0.000	0.000	0.000	0.000	0.000
163	A	194	GLY	0	-0.030	-0.010	39.134	-0.002	-0.002	0.000	0.000	0.000
164	A	195	HIS	0	-0.069	-0.035	42.177	-0.001	-0.001	0.000	0.000	0.000
165	A	196	GLY	0	-0.007	-0.008	43.880	0.002	0.002	0.000	0.000	0.000
166	A	197	GLU	-1	-0.822	-0.893	42.536	0.023	0.023	0.000	0.000	0.000
167	A	198	GLU	-1	-0.837	-0.888	38.262	0.043	0.043	0.000	0.000	0.000
168	A	199	TRP	0	0.032	0.009	34.161	0.002	0.002	0.000	0.000	0.000
169	A	200	TRP	0	0.019	-0.003	38.881	0.000	0.000	0.000	0.000	0.000
170	A	201	PHE	0	0.008	0.008	37.272	-0.002	-0.002	0.000	0.000	0.000
171	A	202	PRO	0	0.003	0.015	41.296	0.001	0.001	0.000	0.000	0.000
172	A	203	ARG	1	0.791	0.845	38.365	-0.034	-0.034	0.000	0.000	0.000
173	A	204	ASN	0	-0.003	-0.004	40.975	-0.001	-0.001	0.000	0.000	0.000
174	A	205	ASN	0	-0.106	-0.053	43.869	-0.003	-0.003	0.000	0.000	0.000
175	A	206	PRO	0	0.020	0.034	41.736	0.001	0.001	0.000	0.000	0.000
176	A	207	SER	0	0.013	-0.024	43.881	-0.002	-0.002	0.000	0.000	0.000
177	A	208	ASN	0	-0.009	-0.028	44.251	-0.001	-0.001	0.000	0.000	0.000
178	A	209	ASP	-1	-0.811	-0.875	43.647	0.017	0.017	0.000	0.000	0.000
179	A	210	ILE	0	0.042	0.026	39.376	0.000	0.000	0.000	0.000	0.000
180	A	211	ARG	1	0.850	0.919	39.495	-0.010	-0.010	0.000	0.000	0.000
181	A	212	GLU	-1	-0.823	-0.892	39.596	0.011	0.011	0.000	0.000	0.000
182	A	213	ALA	0	0.052	0.032	37.270	0.000	0.000	0.000	0.000	0.000
183	A	214	VAL	0	-0.012	-0.019	34.942	0.001	0.001	0.000	0.000	0.000
184	A	215	ALA	0	-0.046	-0.016	34.358	-0.001	-0.001	0.000	0.000	0.000
185	A	216	CYS	0	-0.044	-0.017	34.245	-0.002	-0.002	0.000	0.000	0.000
186	A	217	ILE	0	0.020	0.014	30.027	0.000	0.000	0.000	0.000	0.000
187	A	218	ASN	0	-0.029	-0.009	29.698	0.004	0.004	0.000	0.000	0.000
188	A	219	ASP	-1	-0.802	-0.883	29.137	-0.001	-0.001	0.000	0.000	0.000
189	A	220	TYR	0	-0.060	-0.064	28.907	-0.002	-0.002	0.000	0.000	0.000
190	A	221	ASN	0	0.032	0.013	25.467	0.007	0.007	0.000	0.000	0.000
191	A	222	GLN	0	-0.034	-0.021	24.454	0.001	0.001	0.000	0.000	0.000
192	A	223	VAL	0	-0.008	-0.005	24.628	-0.004	-0.004	0.000	0.000	0.000
193	A	224	ALA	0	-0.006	-0.001	22.586	-0.002	-0.002	0.000	0.000	0.000
194	A	225	LEU	0	0.010	0.009	19.079	0.001	0.001	0.000	0.000	0.000
195	A	226	ASP	-1	-0.870	-0.932	19.991	-0.034	-0.034	0.000	0.000	0.000
196	A	227	ALA	0	-0.044	-0.020	20.999	-0.011	-0.011	0.000	0.000	0.000
197	A	228	ILE	0	0.007	0.008	15.284	-0.005	-0.005	0.000	0.000	0.000
198	A	229	ARG	1	0.725	0.830	15.065	0.042	0.042	0.000	0.000	0.000
199	A	230	ALA	0	-0.007	-0.003	17.069	-0.024	-0.024	0.000	0.000	0.000
200	A	231	THR	0	-0.084	-0.026	15.136	-0.010	-0.010	0.000	0.000	0.000
201	A	232	GLY	0	0.011	0.012	14.765	-0.010	-0.010	0.000	0.000	0.000
202	A	233	GLY	0	0.004	-0.011	10.751	0.022	0.022	0.000	0.000	0.000
203	A	234	ASN	0	0.042	0.002	4.619	-0.179	-0.150	-0.001	-0.001	-0.027
204	A	235	ASN	0	0.017	0.006	9.040	0.073	0.073	0.000	0.000	0.000
205	A	236	ALA	0	-0.030	-0.003	12.205	0.033	0.033	0.000	0.000	0.000
206	A	237	THR	0	0.003	0.000	11.439	0.012	0.012	0.000	0.000	0.000
207	A	238	ARG	1	0.780	0.895	7.741	-0.161	-0.161	0.000	0.000	0.000
208	A	239	CYS	0	-0.011	0.024	12.041	-0.005	-0.005	0.000	0.000	0.000
209	A	240	VAL	0	-0.002	-0.004	14.753	0.029	0.029	0.000	0.000	0.000
210	A	241	MET	0	-0.042	-0.015	17.562	0.000	0.000	0.000	0.000	0.000
211	A	242	VAL	0	0.000	-0.003	20.313	-0.003	-0.003	0.000	0.000	0.000
212	A	243	PRO	0	0.026	0.038	23.801	0.000	0.000	0.000	0.000	0.000
213	A	244	GLY	0	0.052	0.017	27.075	-0.007	-0.007	0.000	0.000	0.000
214	A	245	TYR	0	-0.022	-0.022	30.706	0.003	0.003	0.000	0.000	0.000
215	A	246	ASP	-1	-0.822	-0.924	33.245	0.045	0.045	0.000	0.000	0.000
216	A	247	ALA	0	-0.003	0.003	28.438	0.005	0.005	0.000	0.000	0.000
217	A	248	SER	0	0.003	0.006	30.312	0.002	0.002	0.000	0.000	0.000
218	A	249	ILE	0	0.051	0.007	32.962	-0.002	-0.002	0.000	0.000	0.000
219	A	250	GLU	-1	-0.756	-0.871	34.362	0.029	0.029	0.000	0.000	0.000
220	A	251	GLY	0	0.013	0.001	34.266	-0.004	-0.004	0.000	0.000	0.000
221	A	252	CYS	0	-0.067	-0.026	31.031	-0.001	-0.001	0.000	0.000	0.000
222	A	253	MET	0	-0.012	-0.003	32.998	-0.004	-0.004	0.000	0.000	0.000
223	A	254	THR	0	-0.037	-0.002	35.875	-0.004	-0.004	0.000	0.000	0.000
224	A	255	ASP	-1	-0.927	-0.972	36.367	0.014	0.014	0.000	0.000	0.000
225	A	256	GLY	0	-0.053	-0.025	37.519	-0.003	-0.003	0.000	0.000	0.000
226	A	257	PHE	0	0.012	0.014	28.110	-0.003	-0.003	0.000	0.000	0.000
227	A	258	LYS	1	0.827	0.911	31.324	-0.009	-0.009	0.000	0.000	0.000
228	A	259	MET	0	0.002	0.019	24.413	0.004	0.004	0.000	0.000	0.000
229	A	260	PRO	0	0.008	0.017	23.942	-0.004	-0.004	0.000	0.000	0.000
230	A	261	ASN	0	-0.046	-0.036	25.507	-0.004	-0.004	0.000	0.000	0.000
231	A	262	ASP	-1	-0.686	-0.828	19.613	-0.052	-0.052	0.000	0.000	0.000
232	A	263	THR	0	-0.044	-0.018	20.153	-0.003	-0.003	0.000	0.000	0.000
233	A	264	ALA	0	-0.025	0.002	16.606	-0.020	-0.020	0.000	0.000	0.000
234	A	265	SER	0	-0.011	-0.012	18.720	0.024	0.024	0.000	0.000	0.000
235	A	266	GLY	0	0.026	0.015	18.340	-0.010	-0.010	0.000	0.000	0.000
236	A	267	ARG	1	0.790	0.891	12.711	0.172	0.172	0.000	0.000	0.000
237	A	268	LEU	0	0.027	0.023	17.688	0.014	0.014	0.000	0.000	0.000
238	A	269	ILE	0	-0.008	-0.011	16.959	0.001	0.001	0.000	0.000	0.000
239	A	270	LEU	0	-0.005	0.004	21.342	-0.001	-0.001	0.000	0.000	0.000
240	A	271	SER	0	-0.066	-0.052	23.251	0.010	0.010	0.000	0.000	0.000
241	A	272	VAL	0	-0.025	-0.020	24.737	-0.010	-0.010	0.000	0.000	0.000
242	A	273	HIS	1	0.839	0.914	26.578	-0.077	-0.077	0.000	0.000	0.000
243	A	274	ALA	0	0.011	-0.002	30.087	-0.007	-0.007	0.000	0.000	0.000
244	A	275	TYR	0	0.029	0.006	30.594	0.002	0.002	0.000	0.000	0.000
245	A	276	ILE	0	-0.045	0.001	34.636	-0.005	-0.005	0.000	0.000	0.000
246	A	277	PRO	0	0.059	0.015	36.665	0.004	0.004	0.000	0.000	0.000
247	A	278	TYR	0	0.061	0.045	39.486	0.002	0.002	0.000	0.000	0.000
248	A	279	TYR	0	0.021	0.000	40.595	0.001	0.001	0.000	0.000	0.000
249	A	280	PHE	0	-0.027	-0.008	38.845	0.000	0.000	0.000	0.000	0.000
250	A	281	ALA	0	-0.028	-0.011	36.733	0.001	0.001	0.000	0.000	0.000
251	A	282	LEU	0	0.055	0.017	35.605	0.003	0.003	0.000	0.000	0.000
252	A	283	ALA	0	-0.021	0.014	39.166	-0.001	-0.001	0.000	0.000	0.000
253	A	284	SER	0	0.041	0.020	42.379	0.002	0.002	0.000	0.000	0.000
254	A	285	ASP	-1	-0.888	-0.938	44.719	0.040	0.040	0.000	0.000	0.000
255	A	286	THR	0	-0.098	-0.055	47.606	-0.002	-0.002	0.000	0.000	0.000
256	A	287	TYR	0	-0.037	-0.023	45.244	0.001	0.001	0.000	0.000	0.000
257	A	288	VAL	0	-0.030	-0.017	44.975	-0.002	-0.002	0.000	0.000	0.000
258	A	289	THR	0	0.057	0.021	44.925	0.002	0.002	0.000	0.000	0.000
259	A	290	ARG	1	0.850	0.903	45.242	-0.038	-0.038	0.000	0.000	0.000
260	A	291	PHE	0	0.040	0.032	39.567	-0.001	-0.001	0.000	0.000	0.000
261	A	292	ASP	-1	-0.785	-0.887	43.486	0.037	0.037	0.000	0.000	0.000
262	A	293	ASP	-1	-0.828	-0.909	44.871	0.044	0.044	0.000	0.000	0.000
263	A	294	ASN	0	-0.061	-0.040	45.222	-0.001	-0.001	0.000	0.000	0.000
264	A	295	LEU	0	-0.004	-0.001	42.991	0.000	0.000	0.000	0.000	0.000
265	A	296	LYS	1	0.859	0.926	40.664	-0.045	-0.045	0.000	0.000	0.000
266	A	297	TYR	0	0.016	0.014	40.253	0.001	0.001	0.000	0.000	0.000
267	A	298	ASP	-1	-0.847	-0.915	39.587	0.044	0.044	0.000	0.000	0.000
268	A	299	ILE	0	0.016	0.006	34.744	0.000	0.000	0.000	0.000	0.000
269	A	300	ASP	-1	-0.792	-0.865	36.081	0.044	0.044	0.000	0.000	0.000
270	A	301	SER	0	-0.052	-0.039	37.502	-0.001	-0.001	0.000	0.000	0.000
271	A	302	PHE	0	0.064	0.039	30.470	-0.002	-0.002	0.000	0.000	0.000
272	A	303	PHE	0	0.038	-0.002	29.508	0.001	0.001	0.000	0.000	0.000
273	A	304	ASN	0	-0.049	-0.017	33.797	-0.001	-0.001	0.000	0.000	0.000
274	A	305	ASP	-1	-0.790	-0.875	35.537	0.031	0.031	0.000	0.000	0.000
275	A	306	LEU	0	0.062	0.027	29.583	-0.004	-0.004	0.000	0.000	0.000
276	A	307	ASN	0	-0.019	0.003	31.330	-0.001	-0.001	0.000	0.000	0.000
277	A	308	SER	0	-0.043	-0.009	32.869	-0.005	-0.005	0.000	0.000	0.000
278	A	309	LYS	1	0.850	0.925	33.015	-0.025	-0.025	0.000	0.000	0.000
279	A	310	PHE	0	0.018	-0.002	27.979	-0.003	-0.003	0.000	0.000	0.000
280	A	311	LEU	0	0.035	0.028	26.540	-0.004	-0.004	0.000	0.000	0.000
281	A	312	SER	0	-0.075	-0.054	28.415	-0.004	-0.004	0.000	0.000	0.000
282	A	313	ARG	1	0.835	0.913	29.563	-0.016	-0.016	0.000	0.000	0.000
283	A	314	ASN	0	-0.061	-0.030	24.429	-0.002	-0.002	0.000	0.000	0.000
284	A	315	ILE	0	0.002	0.024	23.932	-0.003	-0.003	0.000	0.000	0.000
285	A	316	PRO	0	-0.006	-0.006	20.415	0.004	0.004	0.000	0.000	0.000
286	A	317	VAL	0	-0.005	-0.006	23.429	-0.004	-0.004	0.000	0.000	0.000
287	A	318	VAL	0	0.030	0.004	19.898	0.009	0.009	0.000	0.000	0.000
288	A	319	VAL	0	0.000	-0.005	23.358	-0.007	-0.007	0.000	0.000	0.000
289	A	320	GLY	0	0.029	0.010	23.477	0.011	0.011	0.000	0.000	0.000
290	A	321	GLU	-1	-0.749	-0.842	24.420	0.109	0.109	0.000	0.000	0.000
291	A	322	THR	0	-0.037	-0.025	27.621	-0.011	-0.011	0.000	0.000	0.000
292	A	323	SER	0	0.011	-0.011	29.857	0.010	0.010	0.000	0.000	0.000
293	A	324	ALA	0	-0.002	0.006	32.635	-0.006	-0.006	0.000	0.000	0.000
294	A	325	THR	0	-0.016	0.006	36.310	0.004	0.004	0.000	0.000	0.000
295	A	326	ASN	0	-0.014	-0.011	37.964	-0.004	-0.004	0.000	0.000	0.000
296	A	327	ARG	1	0.728	0.862	39.681	-0.056	-0.056	0.000	0.000	0.000
297	A	328	ASN	0	-0.041	-0.025	42.877	-0.001	-0.001	0.000	0.000	0.000
298	A	329	ASN	0	0.009	-0.006	42.137	0.000	0.000	0.000	0.000	0.000
299	A	330	THR	0	0.052	0.009	38.680	-0.002	-0.002	0.000	0.000	0.000
300	A	331	ALA	0	0.007	0.001	40.065	0.002	0.002	0.000	0.000	0.000
301	A	332	GLU	-1	-0.827	-0.894	41.733	0.049	0.049	0.000	0.000	0.000
302	A	333	ARG	1	0.848	0.931	35.264	-0.081	-0.081	0.000	0.000	0.000
303	A	334	VAL	0	0.016	0.011	36.846	0.004	0.004	0.000	0.000	0.000
304	A	335	LYS	1	0.781	0.877	37.226	-0.048	-0.048	0.000	0.000	0.000
305	A	336	TRP	0	-0.041	-0.020	32.313	0.001	0.001	0.000	0.000	0.000
306	A	337	ALA	0	0.034	0.021	32.969	0.001	0.001	0.000	0.000	0.000
307	A	338	ASP	-1	-0.815	-0.889	33.453	0.079	0.079	0.000	0.000	0.000
308	A	339	TYR	0	-0.068	-0.053	34.959	0.000	0.000	0.000	0.000	0.000
309	A	340	TYR	0	-0.012	-0.019	31.628	-0.001	-0.001	0.000	0.000	0.000
310	A	341	TRP	0	0.045	0.000	26.157	-0.003	-0.003	0.000	0.000	0.000
311	A	342	GLY	0	0.036	0.027	30.635	0.001	0.001	0.000	0.000	0.000
312	A	343	ARG	1	0.635	0.782	33.247	-0.053	-0.053	0.000	0.000	0.000
313	A	344	ALA	0	0.031	0.010	28.452	-0.005	-0.005	0.000	0.000	0.000
314	A	345	ALA	0	0.034	0.006	27.988	-0.001	-0.001	0.000	0.000	0.000
315	A	346	ARG	1	0.868	0.952	28.645	-0.052	-0.052	0.000	0.000	0.000
316	A	347	TYR	0	-0.014	0.003	28.052	-0.009	-0.009	0.000	0.000	0.000
317	A	348	SER	0	0.031	0.010	22.747	0.008	0.008	0.000	0.000	0.000
318	A	349	ASN	0	-0.049	-0.009	22.602	0.015	0.015	0.000	0.000	0.000
319	A	350	VAL	0	0.027	0.010	23.684	-0.006	-0.006	0.000	0.000	0.000
320	A	351	ALA	0	0.037	0.043	21.152	0.008	0.008	0.000	0.000	0.000
321	A	352	MET	0	-0.050	-0.028	23.074	-0.017	-0.017	0.000	0.000	0.000
322	A	353	VAL	0	-0.032	-0.007	21.639	0.018	0.018	0.000	0.000	0.000
323	A	354	LEU	0	0.011	0.012	24.365	-0.013	-0.013	0.000	0.000	0.000
324	A	355	TRP	0	-0.046	-0.008	26.202	0.017	0.017	0.000	0.000	0.000
325	A	356	ASP	-1	-0.710	-0.861	27.400	0.125	0.125	0.000	0.000	0.000
326	A	357	ASN	0	-0.024	-0.033	28.513	0.008	0.008	0.000	0.000	0.000
327	A	358	ASN	0	-0.017	-0.024	30.776	-0.001	-0.001	0.000	0.000	0.000
328	A	359	ILE	0	0.063	0.046	32.522	-0.005	-0.005	0.000	0.000	0.000
329	A	360	TYR	0	-0.039	-0.060	36.031	0.000	0.000	0.000	0.000	0.000
330	A	361	GLN	0	-0.024	-0.018	38.294	0.000	0.000	0.000	0.000	0.000
331	A	362	ASN	0	0.088	0.046	42.062	-0.005	-0.005	0.000	0.000	0.000
332	A	363	ASN	0	-0.015	-0.016	43.735	-0.002	-0.002	0.000	0.000	0.000
333	A	364	SER	0	0.008	-0.016	47.362	0.001	0.001	0.000	0.000	0.000
334	A	365	ALA	0	-0.015	0.005	49.981	0.000	0.000	0.000	0.000	0.000
335	A	366	GLY	0	0.010	0.020	45.725	0.000	0.000	0.000	0.000	0.000
336	A	367	SER	0	0.009	0.000	45.275	0.001	0.001	0.000	0.000	0.000
337	A	368	ASP	-1	-0.816	-0.912	40.775	0.059	0.059	0.000	0.000	0.000
338	A	369	GLY	0	0.046	0.035	40.467	0.001	0.001	0.000	0.000	0.000
339	A	370	GLU	-1	-0.769	-0.903	34.741	0.081	0.081	0.000	0.000	0.000
340	A	371	CYS	0	-0.087	-0.013	36.557	0.004	0.004	0.000	0.000	0.000
341	A	372	HIS	0	0.002	0.032	32.553	0.003	0.003	0.000	0.000	0.000
342	A	373	MET	0	-0.079	-0.003	32.088	0.007	0.007	0.000	0.000	0.000
343	A	374	TYR	0	-0.033	-0.041	29.606	-0.006	-0.006	0.000	0.000	0.000
344	A	375	ILE	0	-0.021	-0.008	26.465	-0.002	-0.002	0.000	0.000	0.000
345	A	376	ASP	-1	-0.758	-0.882	30.159	0.094	0.094	0.000	0.000	0.000
346	A	377	ARG	1	0.784	0.875	27.589	-0.127	-0.127	0.000	0.000	0.000
347	A	378	ASN	0	-0.027	-0.008	29.760	0.004	0.004	0.000	0.000	0.000
348	A	379	SER	0	-0.076	-0.051	32.415	-0.002	-0.002	0.000	0.000	0.000
349	A	380	LEU	0	-0.012	0.000	26.092	0.001	0.001	0.000	0.000	0.000
350	A	381	GLN	0	-0.046	-0.016	29.668	0.002	0.002	0.000	0.000	0.000
351	A	382	TRP	0	0.030	-0.003	25.749	-0.004	-0.004	0.000	0.000	0.000
352	A	383	LYS	1	0.814	0.909	32.222	-0.095	-0.095	0.000	0.000	0.000
353	A	384	ASP	-1	-0.732	-0.831	34.433	0.076	0.076	0.000	0.000	0.000
354	A	385	PRO	0	0.032	0.012	32.948	0.005	0.005	0.000	0.000	0.000
355	A	386	GLU	-1	-0.846	-0.924	33.457	0.086	0.086	0.000	0.000	0.000
356	A	387	ILE	0	-0.005	0.006	32.411	0.000	0.000	0.000	0.000	0.000
357	A	388	ILE	0	0.007	0.015	28.208	0.002	0.002	0.000	0.000	0.000
358	A	389	SER	0	0.006	-0.012	29.825	0.007	0.007	0.000	0.000	0.000
359	A	390	THR	0	-0.093	-0.055	31.450	-0.001	-0.001	0.000	0.000	0.000
360	A	391	ILE	0	0.002	0.002	27.214	-0.002	-0.002	0.000	0.000	0.000
361	A	392	MET	0	-0.030	0.001	24.618	0.006	0.006	0.000	0.000	0.000
362	A	393	LYS	1	0.795	0.900	27.798	-0.076	-0.076	0.000	0.000	0.000
363	A	394	HIS	0	-0.070	-0.041	27.309	0.005	0.005	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:GLY)