FMO DATABASE

FMODB ID: R93Y8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6509541.420781
FMO2-HF: Nuclear repulsion	6362099.492149
FMO2-HF: Total energy	-147441.928632
FMO2-MP2: Total energy	-147868.25252

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.
1.716	3.77	-0.008	-0.899	-1.147	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 : 0.012 / q_NPA : -0.009

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	0.045	0.043	3.360	-0.981	0.770	-0.005	-0.867	-0.879
4	A	35	THR	0	-0.010	-0.017	5.355	0.697	0.709	-0.001	-0.002	-0.009
5	A	36	ASP	-1	-0.901	-0.952	8.832	-0.563	-0.563	0.000	0.000	0.000
6	A	37	ARG	1	0.875	0.946	10.956	-0.239	-0.239	0.000	0.000	0.000
7	A	38	SER	0	-0.013	-0.012	13.077	0.035	0.035	0.000	0.000	0.000
8	A	39	ALA	0	0.084	0.007	16.037	0.033	0.033	0.000	0.000	0.000
9	A	40	THR	0	-0.041	-0.024	17.924	0.020	0.020	0.000	0.000	0.000
10	A	41	GLN	0	0.012	0.003	15.459	0.004	0.004	0.000	0.000	0.000
11	A	42	VAL	0	0.003	0.013	13.017	0.026	0.026	0.000	0.000	0.000
12	A	43	VAL	0	0.011	-0.008	15.613	0.024	0.024	0.000	0.000	0.000
13	A	44	SER	0	-0.048	-0.034	19.125	-0.008	-0.008	0.000	0.000	0.000
14	A	45	ASP	-1	-0.819	-0.868	13.842	0.364	0.364	0.000	0.000	0.000
15	A	46	MET	0	-0.062	0.001	16.095	0.022	0.022	0.000	0.000	0.000
16	A	47	ARG	1	0.896	0.964	18.593	-0.178	-0.178	0.000	0.000	0.000
17	A	48	VAL	0	-0.037	-0.037	21.348	-0.025	-0.025	0.000	0.000	0.000
18	A	49	GLY	0	0.009	-0.002	21.503	0.028	0.028	0.000	0.000	0.000
19	A	50	TRP	0	-0.027	-0.016	22.021	-0.018	-0.018	0.000	0.000	0.000
20	A	51	ASN	0	-0.023	-0.035	22.651	0.026	0.026	0.000	0.000	0.000
21	A	52	ILE	0	-0.016	0.000	20.506	-0.010	-0.010	0.000	0.000	0.000
22	A	53	GLY	0	0.038	0.018	24.923	-0.003	-0.003	0.000	0.000	0.000
23	A	54	ASN	0	-0.022	-0.016	28.224	0.000	0.000	0.000	0.000	0.000
24	A	55	SER	0	0.044	0.023	25.618	-0.005	-0.005	0.000	0.000	0.000
25	A	56	LEU	0	0.011	0.012	22.070	-0.010	-0.010	0.000	0.000	0.000
26	A	57	ASP	-1	-0.787	-0.887	26.126	0.132	0.132	0.000	0.000	0.000
27	A	58	SER	0	0.009	0.009	27.978	-0.013	-0.013	0.000	0.000	0.000
28	A	59	PHE	0	-0.038	-0.015	30.657	0.002	0.002	0.000	0.000	0.000
29	A	60	GLY	0	0.026	0.010	32.984	-0.003	-0.003	0.000	0.000	0.000
30	A	61	GLN	0	-0.014	-0.023	36.046	0.000	0.000	0.000	0.000	0.000
31	A	62	SER	0	0.028	-0.028	37.498	-0.001	-0.001	0.000	0.000	0.000
32	A	63	TYR	0	-0.078	-0.036	38.546	-0.001	-0.001	0.000	0.000	0.000
33	A	64	ASN	0	-0.059	-0.032	38.233	-0.005	-0.005	0.000	0.000	0.000
34	A	65	PHE	0	-0.063	0.027	34.944	0.003	0.003	0.000	0.000	0.000
35	A	66	PRO	0	-0.047	-0.018	32.368	-0.004	-0.004	0.000	0.000	0.000
36	A	67	TYR	0	0.063	0.015	32.119	-0.002	-0.002	0.000	0.000	0.000
37	A	68	THR	0	-0.029	-0.028	31.539	0.004	0.004	0.000	0.000	0.000
38	A	69	SER	0	-0.027	-0.016	30.555	0.001	0.001	0.000	0.000	0.000
39	A	70	LEU	0	-0.004	-0.008	25.304	-0.001	-0.001	0.000	0.000	0.000
40	A	71	ASN	0	0.020	-0.012	29.358	-0.007	-0.007	0.000	0.000	0.000
41	A	72	GLU	-1	-0.764	-0.845	25.000	0.175	0.175	0.000	0.000	0.000
42	A	73	THR	0	0.000	-0.006	28.873	0.001	0.001	0.000	0.000	0.000
43	A	74	TYR	0	-0.049	-0.007	31.787	-0.007	-0.007	0.000	0.000	0.000
44	A	75	TRP	0	-0.027	-0.010	32.613	-0.004	-0.004	0.000	0.000	0.000
45	A	76	GLY	0	-0.002	0.005	35.025	-0.001	-0.001	0.000	0.000	0.000
46	A	77	ASN	0	-0.053	-0.006	30.500	-0.004	-0.004	0.000	0.000	0.000
47	A	78	PRO	0	-0.012	-0.007	29.622	0.000	0.000	0.000	0.000	0.000
48	A	79	ALA	0	0.019	0.007	26.128	0.006	0.006	0.000	0.000	0.000
49	A	80	THR	0	-0.021	-0.015	21.645	-0.001	-0.001	0.000	0.000	0.000
50	A	81	THR	0	0.038	0.021	22.803	0.008	0.008	0.000	0.000	0.000
51	A	82	LYS	1	0.844	0.895	15.574	-0.341	-0.341	0.000	0.000	0.000
52	A	83	ALA	0	0.020	0.008	20.226	0.009	0.009	0.000	0.000	0.000
53	A	84	LEU	0	0.009	0.011	23.135	-0.002	-0.002	0.000	0.000	0.000
54	A	85	ILE	0	0.031	-0.002	17.483	-0.002	-0.002	0.000	0.000	0.000
55	A	86	ASP	-1	-0.806	-0.861	18.579	0.309	0.309	0.000	0.000	0.000
56	A	87	GLU	-1	-0.808	-0.883	20.693	0.153	0.153	0.000	0.000	0.000
57	A	88	VAL	0	-0.029	-0.006	21.740	-0.008	-0.008	0.000	0.000	0.000
58	A	89	ALA	0	0.050	0.009	18.470	-0.004	-0.004	0.000	0.000	0.000
59	A	90	LYS	1	0.744	0.853	20.351	-0.169	-0.169	0.000	0.000	0.000
60	A	91	ALA	0	-0.059	-0.014	22.833	-0.014	-0.014	0.000	0.000	0.000
61	A	92	GLY	0	0.008	-0.004	22.462	-0.017	-0.017	0.000	0.000	0.000
62	A	93	PHE	0	-0.058	-0.025	21.603	-0.001	-0.001	0.000	0.000	0.000
63	A	94	ASN	0	0.056	0.025	16.563	-0.001	-0.001	0.000	0.000	0.000
64	A	95	THR	0	-0.008	-0.004	16.206	0.068	0.068	0.000	0.000	0.000
65	A	96	ILE	0	0.015	0.002	17.412	-0.041	-0.041	0.000	0.000	0.000
66	A	97	ARG	1	0.722	0.841	18.179	-0.136	-0.136	0.000	0.000	0.000
67	A	98	ILE	0	-0.001	-0.015	17.109	-0.015	-0.015	0.000	0.000	0.000
68	A	99	PRO	0	-0.004	-0.003	20.930	0.002	0.002	0.000	0.000	0.000
69	A	100	VAL	0	0.010	0.007	21.075	0.000	0.000	0.000	0.000	0.000
70	A	101	SER	0	-0.036	-0.022	24.155	-0.005	-0.005	0.000	0.000	0.000
71	A	102	TRP	0	0.036	-0.008	19.095	-0.005	-0.005	0.000	0.000	0.000
72	A	103	GLY	0	0.076	0.026	26.244	-0.005	-0.005	0.000	0.000	0.000
73	A	104	GLN	0	-0.031	-0.003	28.957	-0.012	-0.012	0.000	0.000	0.000
74	A	105	TYR	0	0.001	0.004	26.967	-0.006	-0.006	0.000	0.000	0.000
75	A	106	THR	0	-0.107	-0.042	27.012	-0.004	-0.004	0.000	0.000	0.000
76	A	107	SER	0	0.010	0.003	29.488	-0.007	-0.007	0.000	0.000	0.000
77	A	108	GLY	0	0.022	0.007	30.888	0.000	0.000	0.000	0.000	0.000
78	A	109	SER	0	-0.007	-0.024	32.638	0.002	0.002	0.000	0.000	0.000
79	A	110	ASP	-1	-0.871	-0.918	28.429	0.040	0.040	0.000	0.000	0.000
80	A	111	TYR	0	-0.009	0.005	27.784	0.004	0.004	0.000	0.000	0.000
81	A	112	GLN	0	-0.002	0.005	24.346	0.005	0.005	0.000	0.000	0.000
82	A	113	ILE	0	0.015	-0.007	22.084	-0.002	-0.002	0.000	0.000	0.000
83	A	114	PRO	0	-0.007	0.017	24.206	0.001	0.001	0.000	0.000	0.000
84	A	115	ASP	-1	-0.823	-0.928	22.268	0.117	0.117	0.000	0.000	0.000
85	A	116	PHE	0	-0.053	-0.023	22.277	0.015	0.015	0.000	0.000	0.000
86	A	117	VAL	0	0.008	0.009	22.909	0.010	0.010	0.000	0.000	0.000
87	A	118	MET	0	0.015	0.018	17.753	0.022	0.022	0.000	0.000	0.000
88	A	119	ASN	0	-0.037	-0.030	18.387	0.038	0.038	0.000	0.000	0.000
89	A	120	ARG	1	0.748	0.849	18.637	-0.171	-0.171	0.000	0.000	0.000
90	A	121	VAL	0	0.009	-0.001	17.459	0.022	0.022	0.000	0.000	0.000
91	A	122	LYS	1	0.852	0.916	11.069	-0.431	-0.431	0.000	0.000	0.000
92	A	123	GLU	-1	-0.836	-0.891	14.781	0.264	0.264	0.000	0.000	0.000
93	A	124	VAL	0	-0.003	-0.003	16.427	0.028	0.028	0.000	0.000	0.000
94	A	125	VAL	0	0.012	0.001	12.307	0.028	0.028	0.000	0.000	0.000
95	A	126	ASP	-1	-0.752	-0.842	11.023	0.761	0.761	0.000	0.000	0.000
96	A	127	TYR	0	-0.101	-0.071	12.711	0.035	0.035	0.000	0.000	0.000
97	A	128	CYS	0	-0.023	-0.009	14.546	-0.026	-0.026	0.000	0.000	0.000
98	A	129	ILE	0	0.004	0.002	8.137	0.052	0.052	0.000	0.000	0.000
99	A	130	VAL	0	-0.058	-0.028	9.625	0.172	0.172	0.000	0.000	0.000
100	A	131	ASN	0	-0.067	-0.038	10.729	-0.055	-0.055	0.000	0.000	0.000
101	A	132	ASP	-1	-0.924	-0.956	9.182	1.031	1.031	0.000	0.000	0.000
102	A	133	MET	0	-0.082	-0.013	11.283	-0.111	-0.111	0.000	0.000	0.000
103	A	134	TYR	0	-0.086	-0.089	12.114	0.184	0.184	0.000	0.000	0.000
104	A	135	VAL	0	-0.009	-0.009	13.383	-0.059	-0.059	0.000	0.000	0.000
105	A	136	ILE	0	-0.015	-0.001	14.722	0.006	0.006	0.000	0.000	0.000
106	A	137	LEU	0	0.030	0.022	15.928	-0.016	-0.016	0.000	0.000	0.000
107	A	138	ASN	0	-0.018	-0.035	18.085	-0.009	-0.009	0.000	0.000	0.000
108	A	139	SER	0	-0.051	-0.014	21.325	0.000	0.000	0.000	0.000	0.000
109	A	140	HIS	0	0.054	0.000	24.385	0.001	0.001	0.000	0.000	0.000
110	A	141	HIS	0	0.003	0.017	27.167	-0.011	-0.011	0.000	0.000	0.000
111	A	142	ASP	-1	-0.799	-0.870	27.195	0.107	0.107	0.000	0.000	0.000
112	A	143	ILE	0	-0.029	-0.014	30.629	-0.007	-0.007	0.000	0.000	0.000
113	A	144	ASN	0	0.033	0.011	33.841	-0.001	-0.001	0.000	0.000	0.000
114	A	145	SER	0	0.033	-0.003	36.572	-0.002	-0.002	0.000	0.000	0.000
115	A	146	ASP	-1	-0.891	-0.903	38.488	0.055	0.055	0.000	0.000	0.000
116	A	147	TYR	0	0.019	-0.006	34.742	-0.005	-0.005	0.000	0.000	0.000
117	A	148	CYS	0	-0.043	0.011	35.296	0.005	0.005	0.000	0.000	0.000
118	A	149	PHE	0	0.003	-0.001	31.349	-0.004	-0.004	0.000	0.000	0.000
119	A	150	TYR	0	-0.002	-0.003	29.344	-0.004	-0.004	0.000	0.000	0.000
120	A	151	VAL	0	0.031	0.003	33.656	0.001	0.001	0.000	0.000	0.000
121	A	152	PRO	0	-0.035	0.027	34.889	-0.003	-0.003	0.000	0.000	0.000
122	A	153	ASN	0	0.081	0.018	36.533	-0.002	-0.002	0.000	0.000	0.000
123	A	154	ASN	0	0.011	-0.033	38.989	0.001	0.001	0.000	0.000	0.000
124	A	155	ALA	0	-0.051	-0.006	40.729	-0.001	-0.001	0.000	0.000	0.000
125	A	156	ASN	0	-0.024	-0.021	37.650	0.001	0.001	0.000	0.000	0.000
126	A	157	LYS	1	0.839	0.924	34.612	-0.028	-0.028	0.000	0.000	0.000
127	A	158	ASP	-1	-0.882	-0.938	34.682	0.031	0.031	0.000	0.000	0.000
128	A	159	ARG	1	0.820	0.888	34.092	-0.047	-0.047	0.000	0.000	0.000
129	A	160	SER	0	0.025	-0.004	32.656	0.005	0.005	0.000	0.000	0.000
130	A	161	GLU	-1	-0.829	-0.900	30.078	0.042	0.042	0.000	0.000	0.000
131	A	162	LYS	1	0.783	0.883	28.975	-0.040	-0.040	0.000	0.000	0.000
132	A	163	TYR	0	0.003	-0.005	27.339	0.002	0.002	0.000	0.000	0.000
133	A	164	PHE	0	0.047	0.013	25.623	0.006	0.006	0.000	0.000	0.000
134	A	165	LYS	1	0.973	0.985	24.386	-0.027	-0.027	0.000	0.000	0.000
135	A	166	SER	0	-0.024	-0.026	23.760	0.001	0.001	0.000	0.000	0.000
136	A	167	ILE	0	0.048	0.033	23.412	0.005	0.005	0.000	0.000	0.000
137	A	168	TRP	0	-0.023	-0.001	17.680	0.015	0.015	0.000	0.000	0.000
138	A	169	THR	0	-0.055	-0.040	18.858	0.005	0.005	0.000	0.000	0.000
139	A	170	GLN	0	-0.071	-0.044	18.474	0.008	0.008	0.000	0.000	0.000
140	A	171	ILE	0	0.050	0.025	16.601	0.015	0.015	0.000	0.000	0.000
141	A	172	ALA	0	0.017	0.006	14.705	0.036	0.036	0.000	0.000	0.000
142	A	173	LYS	1	0.883	0.939	13.429	-0.052	-0.052	0.000	0.000	0.000
143	A	174	GLU	-1	-0.866	-0.923	13.324	0.255	0.255	0.000	0.000	0.000
144	A	175	PHE	0	0.006	-0.007	10.981	0.040	0.040	0.000	0.000	0.000
145	A	176	ARG	1	0.857	0.930	9.824	0.009	0.009	0.000	0.000	0.000
146	A	177	ASN	0	-0.060	-0.041	5.874	-0.152	-0.152	0.000	0.000	0.000
147	A	178	TYR	0	-0.033	-0.033	4.709	0.274	0.400	-0.001	-0.004	-0.121
148	A	179	ASP	-1	-0.808	-0.871	3.939	2.278	2.424	0.000	-0.026	-0.121
149	A	180	TYR	0	0.012	-0.021	5.708	-0.190	-0.190	0.000	0.000	0.000
150	A	181	HIS	1	0.847	0.922	7.352	-1.863	-1.863	0.000	0.000	0.000
151	A	182	LEU	0	-0.032	0.010	9.594	-0.129	-0.129	0.000	0.000	0.000
152	A	183	VAL	0	-0.011	-0.005	11.404	-0.070	-0.070	0.000	0.000	0.000
153	A	184	PHE	0	0.017	0.004	13.023	-0.002	-0.002	0.000	0.000	0.000
154	A	185	GLU	-1	-0.731	-0.826	16.930	0.139	0.139	0.000	0.000	0.000
155	A	186	THR	0	-0.002	-0.014	20.638	0.002	0.002	0.000	0.000	0.000
156	A	187	MET	0	-0.029	-0.015	22.794	-0.007	-0.007	0.000	0.000	0.000
157	A	188	ASN	0	0.038	0.021	25.795	0.010	0.010	0.000	0.000	0.000
158	A	189	GLU	-1	-0.839	-0.900	27.595	0.094	0.094	0.000	0.000	0.000
159	A	190	PRO	0	-0.018	0.001	29.621	-0.005	-0.005	0.000	0.000	0.000
160	A	191	ARG	1	0.870	0.924	32.423	-0.074	-0.074	0.000	0.000	0.000
161	A	192	LEU	0	-0.046	-0.023	36.233	0.000	0.000	0.000	0.000	0.000
162	A	193	VAL	0	0.004	-0.006	37.154	-0.001	-0.001	0.000	0.000	0.000
163	A	194	GLY	0	-0.034	-0.013	40.045	-0.002	-0.002	0.000	0.000	0.000
164	A	195	HIS	0	-0.062	-0.030	42.934	-0.002	-0.002	0.000	0.000	0.000
165	A	196	GLY	0	-0.007	-0.008	44.554	0.001	0.001	0.000	0.000	0.000
166	A	197	GLU	-1	-0.843	-0.909	43.353	0.036	0.036	0.000	0.000	0.000
167	A	198	GLU	-1	-0.818	-0.872	38.986	0.060	0.060	0.000	0.000	0.000
168	A	199	TRP	0	0.056	0.020	35.200	0.003	0.003	0.000	0.000	0.000
169	A	200	TRP	0	0.003	-0.007	39.859	-0.001	-0.001	0.000	0.000	0.000
170	A	201	PHE	0	0.009	0.004	37.965	-0.002	-0.002	0.000	0.000	0.000
171	A	202	PRO	0	-0.001	0.017	42.209	0.001	0.001	0.000	0.000	0.000
172	A	203	ARG	1	0.835	0.883	39.089	-0.046	-0.046	0.000	0.000	0.000
173	A	204	ASN	0	-0.020	-0.007	41.693	0.000	0.000	0.000	0.000	0.000
174	A	205	ASN	0	-0.097	-0.047	44.567	-0.003	-0.003	0.000	0.000	0.000
175	A	206	PRO	0	0.005	0.028	42.392	0.000	0.000	0.000	0.000	0.000
176	A	207	SER	0	0.031	-0.020	44.523	-0.002	-0.002	0.000	0.000	0.000
177	A	208	ASN	0	0.009	-0.029	44.868	0.000	0.000	0.000	0.000	0.000
178	A	209	ASP	-1	-0.816	-0.880	44.215	0.032	0.032	0.000	0.000	0.000
179	A	210	ILE	0	0.023	0.023	40.199	0.002	0.002	0.000	0.000	0.000
180	A	211	ARG	1	0.865	0.928	40.061	-0.023	-0.023	0.000	0.000	0.000
181	A	212	GLU	-1	-0.829	-0.900	39.951	0.030	0.030	0.000	0.000	0.000
182	A	213	ALA	0	0.066	0.035	37.715	0.001	0.001	0.000	0.000	0.000
183	A	214	VAL	0	-0.022	-0.017	35.701	0.003	0.003	0.000	0.000	0.000
184	A	215	ALA	0	-0.044	-0.015	34.877	0.001	0.001	0.000	0.000	0.000
185	A	216	CYS	0	-0.032	-0.001	34.786	0.000	0.000	0.000	0.000	0.000
186	A	217	ILE	0	0.022	0.009	30.675	0.002	0.002	0.000	0.000	0.000
187	A	218	ASN	0	-0.051	-0.024	30.357	0.007	0.007	0.000	0.000	0.000
188	A	219	ASP	-1	-0.802	-0.880	29.889	0.031	0.031	0.000	0.000	0.000
189	A	220	TYR	0	-0.051	-0.063	29.389	0.000	0.000	0.000	0.000	0.000
190	A	221	ASN	0	0.034	0.008	26.034	0.013	0.013	0.000	0.000	0.000
191	A	222	GLN	0	-0.021	-0.004	24.983	0.003	0.003	0.000	0.000	0.000
192	A	223	VAL	0	-0.006	0.007	25.209	-0.001	-0.001	0.000	0.000	0.000
193	A	224	ALA	0	-0.016	-0.008	23.093	0.001	0.001	0.000	0.000	0.000
194	A	225	LEU	0	0.010	0.004	19.551	0.009	0.009	0.000	0.000	0.000
195	A	226	ASP	-1	-0.859	-0.930	20.442	0.024	0.024	0.000	0.000	0.000
196	A	227	ALA	0	-0.057	-0.033	21.243	-0.006	-0.006	0.000	0.000	0.000
197	A	228	ILE	0	-0.007	0.002	15.719	0.002	0.002	0.000	0.000	0.000
198	A	229	ARG	1	0.734	0.835	15.457	-0.053	-0.053	0.000	0.000	0.000
199	A	230	ALA	0	-0.004	0.005	17.309	-0.020	-0.020	0.000	0.000	0.000
200	A	231	THR	0	-0.109	-0.038	15.349	-0.005	-0.005	0.000	0.000	0.000
201	A	232	GLY	0	0.032	0.021	14.727	-0.004	-0.004	0.000	0.000	0.000
202	A	233	GLY	0	0.008	-0.005	10.787	0.037	0.037	0.000	0.000	0.000
203	A	234	ASN	0	0.043	-0.003	4.675	-0.302	-0.283	-0.001	0.000	-0.017
204	A	235	ASN	0	-0.003	-0.007	9.172	0.084	0.084	0.000	0.000	0.000
205	A	236	ALA	0	-0.028	-0.002	12.454	0.009	0.009	0.000	0.000	0.000
206	A	237	THR	0	-0.027	-0.028	11.213	-0.025	-0.025	0.000	0.000	0.000
207	A	238	ARG	1	0.774	0.907	8.257	-0.486	-0.486	0.000	0.000	0.000
208	A	239	CYS	0	-0.005	0.018	12.602	-0.044	-0.044	0.000	0.000	0.000
209	A	240	VAL	0	0.014	-0.001	15.368	0.036	0.036	0.000	0.000	0.000
210	A	241	MET	0	-0.056	-0.033	18.155	-0.005	-0.005	0.000	0.000	0.000
211	A	242	VAL	0	0.008	-0.004	21.116	-0.001	-0.001	0.000	0.000	0.000
212	A	243	PRO	0	0.034	0.041	24.515	-0.004	-0.004	0.000	0.000	0.000
213	A	244	GLY	0	0.049	0.011	27.883	-0.007	-0.007	0.000	0.000	0.000
214	A	245	TYR	0	-0.018	-0.036	31.478	0.005	0.005	0.000	0.000	0.000
215	A	246	ASP	-1	-0.824	-0.938	34.183	0.062	0.062	0.000	0.000	0.000
216	A	247	ALA	0	-0.026	0.000	29.286	0.004	0.004	0.000	0.000	0.000
217	A	248	SER	0	0.021	0.034	31.141	0.002	0.002	0.000	0.000	0.000
218	A	249	ILE	0	0.050	-0.006	33.662	0.000	0.000	0.000	0.000	0.000
219	A	250	GLU	-1	-0.770	-0.880	35.128	0.042	0.042	0.000	0.000	0.000
220	A	251	GLY	0	0.019	0.011	34.656	-0.003	-0.003	0.000	0.000	0.000
221	A	252	CYS	0	-0.071	-0.019	31.369	-0.002	-0.002	0.000	0.000	0.000
222	A	253	MET	0	0.014	0.010	33.290	-0.003	-0.003	0.000	0.000	0.000
223	A	254	THR	0	-0.040	-0.008	36.237	-0.005	-0.005	0.000	0.000	0.000
224	A	255	ASP	-1	-0.899	-0.962	36.985	0.029	0.029	0.000	0.000	0.000
225	A	256	GLY	0	-0.097	-0.046	37.819	-0.002	-0.002	0.000	0.000	0.000
226	A	257	PHE	0	-0.017	0.007	28.706	-0.001	-0.001	0.000	0.000	0.000
227	A	258	LYS	1	0.885	0.932	31.905	-0.030	-0.030	0.000	0.000	0.000
228	A	259	MET	0	0.000	0.014	24.910	0.005	0.005	0.000	0.000	0.000
229	A	260	PRO	0	0.011	0.016	24.345	-0.006	-0.006	0.000	0.000	0.000
230	A	261	ASN	0	-0.065	-0.046	25.807	-0.004	-0.004	0.000	0.000	0.000
231	A	262	ASP	-1	-0.673	-0.810	19.843	0.025	0.025	0.000	0.000	0.000
232	A	263	THR	0	-0.041	-0.020	20.206	-0.005	-0.005	0.000	0.000	0.000
233	A	264	ALA	0	-0.037	-0.001	16.980	-0.019	-0.019	0.000	0.000	0.000
234	A	265	SER	0	-0.002	-0.009	18.634	0.016	0.016	0.000	0.000	0.000
235	A	266	GLY	0	0.021	0.006	18.583	-0.004	-0.004	0.000	0.000	0.000
236	A	267	ARG	1	0.855	0.921	12.867	0.067	0.067	0.000	0.000	0.000
237	A	268	LEU	0	0.000	0.013	18.071	0.023	0.023	0.000	0.000	0.000
238	A	269	ILE	0	-0.019	-0.011	17.582	-0.004	-0.004	0.000	0.000	0.000
239	A	270	LEU	0	-0.007	0.004	21.881	0.001	0.001	0.000	0.000	0.000
240	A	271	SER	0	-0.062	-0.051	24.165	0.007	0.007	0.000	0.000	0.000
241	A	272	VAL	0	-0.024	-0.022	25.695	-0.011	-0.011	0.000	0.000	0.000
242	A	273	HIS	1	0.824	0.904	27.002	-0.105	-0.105	0.000	0.000	0.000
243	A	274	ALA	0	0.028	0.002	30.622	-0.008	-0.008	0.000	0.000	0.000
244	A	275	TYR	0	0.019	0.014	31.421	0.001	0.001	0.000	0.000	0.000
245	A	276	ILE	0	-0.043	0.011	35.486	-0.006	-0.006	0.000	0.000	0.000
246	A	277	PRO	0	0.052	0.006	37.393	0.003	0.003	0.000	0.000	0.000
247	A	278	TYR	0	0.092	0.042	40.223	0.002	0.002	0.000	0.000	0.000
248	A	279	TYR	0	0.024	0.003	41.361	0.001	0.001	0.000	0.000	0.000
249	A	280	PHE	0	-0.015	-0.015	39.490	-0.001	-0.001	0.000	0.000	0.000
250	A	281	ALA	0	-0.063	-0.016	37.722	0.001	0.001	0.000	0.000	0.000
251	A	282	LEU	0	0.072	0.026	36.671	0.003	0.003	0.000	0.000	0.000
252	A	283	ALA	0	-0.026	0.015	40.105	-0.001	-0.001	0.000	0.000	0.000
253	A	284	SER	0	0.086	0.037	43.283	0.002	0.002	0.000	0.000	0.000
254	A	285	ASP	-1	-0.942	-0.958	45.652	0.046	0.046	0.000	0.000	0.000
255	A	286	THR	0	-0.056	-0.027	49.009	-0.002	-0.002	0.000	0.000	0.000
256	A	287	TYR	0	-0.054	-0.033	46.103	0.001	0.001	0.000	0.000	0.000
257	A	288	VAL	0	-0.026	-0.013	45.975	-0.002	-0.002	0.000	0.000	0.000
258	A	289	THR	0	0.066	0.021	45.883	0.002	0.002	0.000	0.000	0.000
259	A	290	ARG	1	0.863	0.914	45.617	-0.038	-0.038	0.000	0.000	0.000
260	A	291	PHE	0	0.007	0.002	40.079	0.000	0.000	0.000	0.000	0.000
261	A	292	ASP	-1	-0.808	-0.891	44.370	0.037	0.037	0.000	0.000	0.000
262	A	293	ASP	-1	-0.794	-0.890	45.573	0.043	0.043	0.000	0.000	0.000
263	A	294	ASN	0	-0.065	-0.047	45.826	-0.001	-0.001	0.000	0.000	0.000
264	A	295	LEU	0	-0.019	-0.007	43.579	0.000	0.000	0.000	0.000	0.000
265	A	296	LYS	1	0.852	0.923	41.388	-0.045	-0.045	0.000	0.000	0.000
266	A	297	TYR	0	0.013	0.013	41.200	0.001	0.001	0.000	0.000	0.000
267	A	298	ASP	-1	-0.851	-0.923	40.598	0.049	0.049	0.000	0.000	0.000
268	A	299	ILE	0	-0.004	-0.009	35.631	0.001	0.001	0.000	0.000	0.000
269	A	300	ASP	-1	-0.797	-0.865	36.959	0.049	0.049	0.000	0.000	0.000
270	A	301	SER	0	-0.043	-0.030	38.229	0.000	0.000	0.000	0.000	0.000
271	A	302	PHE	0	0.054	0.039	31.293	-0.001	-0.001	0.000	0.000	0.000
272	A	303	PHE	0	0.056	0.006	30.373	0.001	0.001	0.000	0.000	0.000
273	A	304	ASN	0	-0.037	-0.016	34.418	0.000	0.000	0.000	0.000	0.000
274	A	305	ASP	-1	-0.823	-0.896	36.403	0.041	0.041	0.000	0.000	0.000
275	A	306	LEU	0	0.043	0.012	30.271	-0.002	-0.002	0.000	0.000	0.000
276	A	307	ASN	0	-0.027	-0.008	32.001	0.000	0.000	0.000	0.000	0.000
277	A	308	SER	0	-0.044	0.001	33.157	-0.003	-0.003	0.000	0.000	0.000
278	A	309	LYS	1	0.811	0.903	33.377	-0.044	-0.044	0.000	0.000	0.000
279	A	310	PHE	0	0.017	-0.006	28.628	-0.002	-0.002	0.000	0.000	0.000
280	A	311	LEU	0	0.023	0.028	27.207	-0.004	-0.004	0.000	0.000	0.000
281	A	312	SER	0	-0.075	-0.054	28.860	-0.004	-0.004	0.000	0.000	0.000
282	A	313	ARG	1	0.876	0.935	30.168	-0.029	-0.029	0.000	0.000	0.000
283	A	314	ASN	0	-0.069	-0.034	25.161	-0.001	-0.001	0.000	0.000	0.000
284	A	315	ILE	0	-0.009	0.009	24.682	-0.001	-0.001	0.000	0.000	0.000
285	A	316	PRO	0	0.013	0.006	20.975	0.001	0.001	0.000	0.000	0.000
286	A	317	VAL	0	-0.004	-0.009	24.062	0.000	0.000	0.000	0.000	0.000
287	A	318	VAL	0	0.022	0.007	20.539	0.006	0.006	0.000	0.000	0.000
288	A	319	VAL	0	-0.003	-0.006	24.002	-0.006	-0.006	0.000	0.000	0.000
289	A	320	GLY	0	0.018	0.005	24.362	0.009	0.009	0.000	0.000	0.000
290	A	321	GLU	-1	-0.758	-0.849	25.279	0.133	0.133	0.000	0.000	0.000
291	A	322	THR	0	-0.029	-0.036	28.438	-0.011	-0.011	0.000	0.000	0.000
292	A	323	SER	0	0.011	-0.011	30.795	0.009	0.009	0.000	0.000	0.000
293	A	324	ALA	0	0.000	0.010	33.546	-0.006	-0.006	0.000	0.000	0.000
294	A	325	THR	0	-0.017	-0.002	37.117	0.004	0.004	0.000	0.000	0.000
295	A	326	ASN	0	-0.019	-0.021	38.782	-0.005	-0.005	0.000	0.000	0.000
296	A	327	ARG	1	0.751	0.883	40.242	-0.061	-0.061	0.000	0.000	0.000
297	A	328	ASN	0	-0.036	-0.021	43.214	-0.002	-0.002	0.000	0.000	0.000
298	A	329	ASN	0	0.005	-0.011	42.686	-0.001	-0.001	0.000	0.000	0.000
299	A	330	THR	0	0.061	0.012	39.206	-0.001	-0.001	0.000	0.000	0.000
300	A	331	ALA	0	0.010	0.003	40.510	0.002	0.002	0.000	0.000	0.000
301	A	332	GLU	-1	-0.829	-0.895	42.111	0.049	0.049	0.000	0.000	0.000
302	A	333	ARG	1	0.877	0.937	35.951	-0.082	-0.082	0.000	0.000	0.000
303	A	334	VAL	0	0.015	0.017	37.301	0.004	0.004	0.000	0.000	0.000
304	A	335	LYS	1	0.801	0.894	37.593	-0.047	-0.047	0.000	0.000	0.000
305	A	336	TRP	0	-0.041	-0.010	33.027	0.000	0.000	0.000	0.000	0.000
306	A	337	ALA	0	0.032	0.014	33.430	0.001	0.001	0.000	0.000	0.000
307	A	338	ASP	-1	-0.813	-0.898	33.949	0.072	0.072	0.000	0.000	0.000
308	A	339	TYR	0	-0.071	-0.054	35.286	-0.001	-0.001	0.000	0.000	0.000
309	A	340	TYR	0	-0.013	-0.015	32.782	0.000	0.000	0.000	0.000	0.000
310	A	341	TRP	0	0.050	0.002	26.898	-0.002	-0.002	0.000	0.000	0.000
311	A	342	GLY	0	0.030	0.025	31.089	0.001	0.001	0.000	0.000	0.000
312	A	343	ARG	1	0.681	0.799	33.478	-0.056	-0.056	0.000	0.000	0.000
313	A	344	ALA	0	0.003	-0.012	29.172	-0.003	-0.003	0.000	0.000	0.000
314	A	345	ALA	0	0.019	0.020	28.636	0.002	0.002	0.000	0.000	0.000
315	A	346	ARG	1	0.878	0.956	29.045	-0.053	-0.053	0.000	0.000	0.000
316	A	347	TYR	0	-0.039	-0.012	28.693	-0.009	-0.009	0.000	0.000	0.000
317	A	348	SER	0	0.060	0.026	23.431	0.006	0.006	0.000	0.000	0.000
318	A	349	ASN	0	-0.060	-0.022	23.128	0.014	0.014	0.000	0.000	0.000
319	A	350	VAL	0	0.029	0.012	24.187	-0.001	-0.001	0.000	0.000	0.000
320	A	351	ALA	0	0.045	0.040	21.899	0.006	0.006	0.000	0.000	0.000
321	A	352	MET	0	-0.048	-0.023	23.866	-0.010	-0.010	0.000	0.000	0.000
322	A	353	VAL	0	-0.030	-0.007	22.336	0.017	0.017	0.000	0.000	0.000
323	A	354	LEU	0	0.016	0.017	25.195	-0.012	-0.012	0.000	0.000	0.000
324	A	355	TRP	0	-0.023	0.009	26.959	0.020	0.020	0.000	0.000	0.000
325	A	356	ASP	-1	-0.698	-0.863	28.163	0.129	0.129	0.000	0.000	0.000
326	A	357	ASN	0	-0.020	-0.031	29.471	0.009	0.009	0.000	0.000	0.000
327	A	358	ASN	0	-0.020	-0.026	31.029	-0.003	-0.003	0.000	0.000	0.000
328	A	359	ILE	0	0.063	0.043	32.896	-0.006	-0.006	0.000	0.000	0.000
329	A	360	TYR	0	-0.041	-0.052	36.599	-0.001	-0.001	0.000	0.000	0.000
330	A	361	GLN	0	-0.024	-0.018	38.550	0.000	0.000	0.000	0.000	0.000
331	A	362	ASN	0	0.099	0.059	42.300	-0.003	-0.003	0.000	0.000	0.000
332	A	363	ASN	0	-0.008	-0.021	44.414	-0.003	-0.003	0.000	0.000	0.000
333	A	364	SER	0	-0.003	-0.021	47.959	0.001	0.001	0.000	0.000	0.000
334	A	365	ALA	0	-0.016	0.002	50.449	-0.001	-0.001	0.000	0.000	0.000
335	A	366	GLY	0	-0.001	0.018	46.317	0.000	0.000	0.000	0.000	0.000
336	A	367	SER	0	0.015	0.000	45.889	0.002	0.002	0.000	0.000	0.000
337	A	368	ASP	-1	-0.835	-0.915	41.801	0.066	0.066	0.000	0.000	0.000
338	A	369	GLY	0	0.025	0.015	41.421	0.002	0.002	0.000	0.000	0.000
339	A	370	GLU	-1	-0.828	-0.930	36.091	0.092	0.092	0.000	0.000	0.000
340	A	371	CYS	0	-0.085	-0.006	37.761	0.003	0.003	0.000	0.000	0.000
341	A	372	HIS	0	0.026	0.027	33.317	0.002	0.002	0.000	0.000	0.000
342	A	373	MET	0	-0.089	0.004	32.689	0.007	0.007	0.000	0.000	0.000
343	A	374	TYR	0	-0.039	-0.044	30.079	-0.007	-0.007	0.000	0.000	0.000
344	A	375	ILE	0	-0.022	-0.008	26.993	-0.005	-0.005	0.000	0.000	0.000
345	A	376	ASP	-1	-0.768	-0.894	30.598	0.095	0.095	0.000	0.000	0.000
346	A	377	ARG	1	0.797	0.879	27.806	-0.141	-0.141	0.000	0.000	0.000
347	A	378	ASN	0	-0.039	-0.010	29.913	0.005	0.005	0.000	0.000	0.000
348	A	379	SER	0	-0.064	-0.041	32.446	-0.001	-0.001	0.000	0.000	0.000
349	A	380	LEU	0	-0.015	0.005	26.623	0.001	0.001	0.000	0.000	0.000
350	A	381	GLN	0	-0.046	-0.021	30.000	-0.001	-0.001	0.000	0.000	0.000
351	A	382	TRP	0	0.025	0.002	26.126	-0.002	-0.002	0.000	0.000	0.000
352	A	383	LYS	1	0.828	0.915	32.641	-0.094	-0.094	0.000	0.000	0.000
353	A	384	ASP	-1	-0.760	-0.853	34.830	0.074	0.074	0.000	0.000	0.000
354	A	385	PRO	0	0.041	0.021	33.253	0.005	0.005	0.000	0.000	0.000
355	A	386	GLU	-1	-0.852	-0.929	33.682	0.079	0.079	0.000	0.000	0.000
356	A	387	ILE	0	-0.019	-0.006	32.973	-0.001	-0.001	0.000	0.000	0.000
357	A	388	ILE	0	0.015	0.012	28.451	0.002	0.002	0.000	0.000	0.000
358	A	389	SER	0	-0.010	-0.020	30.092	0.005	0.005	0.000	0.000	0.000
359	A	390	THR	0	-0.079	-0.044	31.740	-0.003	-0.003	0.000	0.000	0.000
360	A	391	ILE	0	0.003	0.008	27.660	-0.003	-0.003	0.000	0.000	0.000
361	A	392	MET	0	-0.047	-0.014	24.621	0.003	0.003	0.000	0.000	0.000
362	A	393	LYS	1	0.798	0.911	28.162	-0.070	-0.070	0.000	0.000	0.000
363	A	394	HIS	0	-0.083	-0.043	27.207	-0.001	-0.001	0.000	0.000	0.000

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