FMO DATABASE

FMODB ID: R99Z8

Calculation Name: 5GY3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GY3

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0J4

Base Structure: X-ray

Registration Date: 2023-06-21

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	310
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4930605.56164
FMO2-HF: Nuclear repulsion	4807606.819569
FMO2-HF: Total energy	-122998.742071
FMO2-MP2: Total energy	-123361.037453

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:24:ASP)

Summations of interaction energy for fragment #1(A:24:ASP)

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.
-40.917	-36.343	3.237	-3.122	-4.686	-0.01

Interaction energy analysis for fragmet #1(A:24:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.891 / q_NPA : -0.942

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	26	ALA	0	-0.023	-0.003	3.084	-9.237	-6.855	0.029	-1.012	-1.398	0.006
4	A	27	TRP	0	0.043	0.004	2.535	-8.749	-7.613	0.266	-0.453	-0.949	0.002
5	A	28	GLU	-1	-0.816	-0.899	4.209	30.495	31.012	-0.001	-0.100	-0.416	0.000
6	A	29	ARG	1	0.819	0.893	6.179	-25.346	-25.346	0.000	0.000	0.000	0.000
7	A	30	TYR	0	-0.026	-0.026	7.633	-2.729	-2.729	0.000	0.000	0.000	0.000
8	A	31	LYS	1	0.793	0.867	6.332	-34.729	-34.729	0.000	0.000	0.000	0.000
9	A	32	ALA	0	-0.046	-0.012	10.111	-1.892	-1.892	0.000	0.000	0.000	0.000
10	A	33	ARG	1	0.820	0.919	12.063	-19.928	-19.928	0.000	0.000	0.000	0.000
11	A	34	PHE	0	-0.024	-0.007	12.160	-1.158	-1.158	0.000	0.000	0.000	0.000
12	A	35	MET	0	-0.032	0.009	12.344	-0.084	-0.084	0.000	0.000	0.000	0.000
13	A	36	MET	0	-0.010	0.007	14.283	-0.414	-0.414	0.000	0.000	0.000	0.000
14	A	37	PRO	0	0.000	-0.013	16.727	0.449	0.449	0.000	0.000	0.000	0.000
15	A	38	ASP	-1	-0.848	-0.906	18.093	13.283	13.283	0.000	0.000	0.000	0.000
16	A	39	GLY	0	0.014	-0.001	16.414	-0.239	-0.239	0.000	0.000	0.000	0.000
17	A	40	ARG	1	0.850	0.922	17.107	-12.321	-12.321	0.000	0.000	0.000	0.000
18	A	41	ILE	0	0.005	0.009	12.704	0.750	0.750	0.000	0.000	0.000	0.000
19	A	42	ILE	0	-0.062	-0.009	16.530	-1.009	-1.009	0.000	0.000	0.000	0.000
20	A	43	ASP	-1	-0.763	-0.891	17.844	14.287	14.287	0.000	0.000	0.000	0.000
21	A	44	THR	0	-0.028	-0.031	18.669	-0.645	-0.645	0.000	0.000	0.000	0.000
22	A	45	ALA	0	-0.028	0.001	21.012	-0.444	-0.444	0.000	0.000	0.000	0.000
23	A	46	ASN	0	-0.058	-0.030	22.804	-0.957	-0.957	0.000	0.000	0.000	0.000
24	A	47	GLY	0	0.002	-0.011	24.986	-0.199	-0.199	0.000	0.000	0.000	0.000
25	A	48	ASN	0	-0.036	-0.032	22.331	0.250	0.250	0.000	0.000	0.000	0.000
26	A	49	VAL	0	-0.044	-0.003	23.203	-0.057	-0.057	0.000	0.000	0.000	0.000
27	A	50	SER	0	0.020	-0.008	20.219	0.443	0.443	0.000	0.000	0.000	0.000
28	A	51	HIS	0	-0.011	-0.019	19.809	-0.599	-0.599	0.000	0.000	0.000	0.000
29	A	52	THR	0	0.031	0.020	20.305	0.689	0.689	0.000	0.000	0.000	0.000
30	A	53	GLU	-1	-0.782	-0.865	18.693	15.313	15.313	0.000	0.000	0.000	0.000
31	A	54	GLY	0	0.056	0.037	16.730	0.879	0.879	0.000	0.000	0.000	0.000
32	A	55	GLN	0	-0.029	-0.026	15.443	1.168	1.168	0.000	0.000	0.000	0.000
33	A	56	GLY	0	0.029	0.007	15.483	0.833	0.833	0.000	0.000	0.000	0.000
34	A	57	PHE	0	-0.021	-0.022	13.544	1.097	1.097	0.000	0.000	0.000	0.000
35	A	58	ALA	0	0.042	0.027	11.090	1.802	1.802	0.000	0.000	0.000	0.000
36	A	59	MET	0	-0.046	-0.009	10.704	1.287	1.287	0.000	0.000	0.000	0.000
37	A	60	LEU	0	-0.004	-0.006	11.854	0.920	0.920	0.000	0.000	0.000	0.000
38	A	61	LEU	0	-0.016	-0.005	7.352	1.801	1.801	0.000	0.000	0.000	0.000
39	A	62	ALA	0	0.011	0.016	6.824	3.656	3.656	0.000	0.000	0.000	0.000
40	A	63	VAL	0	-0.049	-0.026	8.125	1.480	1.480	0.000	0.000	0.000	0.000
41	A	64	ALA	0	-0.045	-0.012	7.366	0.930	0.930	0.000	0.000	0.000	0.000
42	A	65	ASN	0	-0.024	-0.025	2.219	8.655	8.995	2.945	-1.536	-1.748	-0.018
43	A	66	ASN	0	-0.014	0.007	4.881	-1.372	-1.260	-0.001	-0.001	-0.110	0.000
44	A	67	ASP	-1	-0.747	-0.857	6.541	27.631	27.631	0.000	0.000	0.000	0.000
45	A	68	ARG	1	0.877	0.930	8.495	-18.642	-18.642	0.000	0.000	0.000	0.000
46	A	69	PRO	0	0.016	-0.002	11.127	-1.323	-1.323	0.000	0.000	0.000	0.000
47	A	70	ALA	0	-0.024	-0.004	9.767	-1.497	-1.497	0.000	0.000	0.000	0.000
48	A	71	PHE	0	0.044	0.015	11.579	-1.348	-1.348	0.000	0.000	0.000	0.000
49	A	72	ASP	-1	-0.789	-0.876	13.049	15.325	15.325	0.000	0.000	0.000	0.000
50	A	73	LYS	1	0.940	0.978	12.961	-19.937	-19.937	0.000	0.000	0.000	0.000
51	A	74	LEU	0	-0.007	0.005	11.620	-0.780	-0.780	0.000	0.000	0.000	0.000
52	A	75	TRP	0	0.041	0.020	16.117	-0.974	-0.974	0.000	0.000	0.000	0.000
53	A	76	GLN	0	0.002	0.007	18.494	-0.386	-0.386	0.000	0.000	0.000	0.000
54	A	77	TRP	0	0.020	0.033	19.706	-0.604	-0.604	0.000	0.000	0.000	0.000
55	A	78	THR	0	-0.004	-0.035	19.095	-0.484	-0.484	0.000	0.000	0.000	0.000
56	A	79	ASP	-1	-0.882	-0.924	21.798	10.750	10.750	0.000	0.000	0.000	0.000
57	A	80	SER	0	-0.079	-0.063	24.129	-0.541	-0.541	0.000	0.000	0.000	0.000
58	A	81	THR	0	-0.060	-0.024	24.445	-0.540	-0.540	0.000	0.000	0.000	0.000
59	A	82	LEU	0	0.005	-0.010	23.044	-0.309	-0.309	0.000	0.000	0.000	0.000
60	A	83	ARG	1	0.742	0.880	26.057	-11.235	-11.235	0.000	0.000	0.000	0.000
61	A	84	ASP	-1	-0.751	-0.850	28.261	8.569	8.569	0.000	0.000	0.000	0.000
62	A	85	LYS	1	0.926	0.936	30.861	-9.377	-9.377	0.000	0.000	0.000	0.000
63	A	86	SER	0	-0.077	-0.036	33.706	-0.177	-0.177	0.000	0.000	0.000	0.000
64	A	87	ASN	0	-0.023	-0.036	32.511	0.094	0.094	0.000	0.000	0.000	0.000
65	A	88	GLY	0	0.015	0.031	30.889	0.095	0.095	0.000	0.000	0.000	0.000
66	A	89	LEU	0	-0.035	0.006	28.181	0.419	0.419	0.000	0.000	0.000	0.000
67	A	90	PHE	0	-0.020	-0.018	24.325	0.020	0.020	0.000	0.000	0.000	0.000
68	A	91	TYR	0	-0.003	0.000	27.418	-0.076	-0.076	0.000	0.000	0.000	0.000
69	A	92	TRP	0	-0.013	-0.024	25.525	0.599	0.599	0.000	0.000	0.000	0.000
70	A	93	ARG	1	0.934	0.973	24.939	-9.931	-9.931	0.000	0.000	0.000	0.000
71	A	94	TYR	0	0.039	0.013	24.404	-0.243	-0.243	0.000	0.000	0.000	0.000
72	A	95	ASN	0	-0.010	-0.022	25.522	0.519	0.519	0.000	0.000	0.000	0.000
73	A	96	PRO	0	0.032	0.010	24.936	-0.342	-0.342	0.000	0.000	0.000	0.000
74	A	97	VAL	0	0.004	0.002	27.922	-0.206	-0.206	0.000	0.000	0.000	0.000
75	A	98	ALA	0	-0.072	-0.020	30.838	-0.312	-0.312	0.000	0.000	0.000	0.000
76	A	99	PRO	0	0.019	-0.004	33.067	0.046	0.046	0.000	0.000	0.000	0.000
77	A	100	ASP	-1	-0.805	-0.893	33.948	8.621	8.621	0.000	0.000	0.000	0.000
78	A	101	PRO	0	-0.040	-0.018	29.067	0.072	0.072	0.000	0.000	0.000	0.000
79	A	102	ILE	0	0.018	0.014	28.682	0.365	0.365	0.000	0.000	0.000	0.000
80	A	103	ALA	0	0.027	0.028	31.195	-0.226	-0.226	0.000	0.000	0.000	0.000
81	A	104	ASP	-1	-0.854	-0.922	31.705	8.938	8.938	0.000	0.000	0.000	0.000
82	A	105	LYS	1	0.811	0.894	31.926	-8.335	-8.335	0.000	0.000	0.000	0.000
83	A	106	ASN	0	-0.041	-0.021	32.520	-0.179	-0.179	0.000	0.000	0.000	0.000
84	A	107	ASN	0	0.039	0.025	28.728	-0.129	-0.129	0.000	0.000	0.000	0.000
85	A	108	ALA	0	0.017	0.010	25.786	-0.209	-0.209	0.000	0.000	0.000	0.000
86	A	109	SER	0	-0.001	-0.035	25.908	0.358	0.358	0.000	0.000	0.000	0.000
87	A	110	ASP	-1	-0.840	-0.915	22.981	12.743	12.743	0.000	0.000	0.000	0.000
88	A	111	GLY	0	0.040	0.010	21.390	0.664	0.664	0.000	0.000	0.000	0.000
89	A	112	ASP	-1	-0.785	-0.908	21.554	11.556	11.556	0.000	0.000	0.000	0.000
90	A	113	THR	0	-0.051	-0.032	22.083	0.162	0.162	0.000	0.000	0.000	0.000
91	A	114	LEU	0	-0.001	-0.001	17.115	0.531	0.531	0.000	0.000	0.000	0.000
92	A	115	ILE	0	0.008	0.008	18.044	0.835	0.835	0.000	0.000	0.000	0.000
93	A	116	ALA	0	-0.005	0.002	19.292	0.352	0.352	0.000	0.000	0.000	0.000
94	A	117	TRP	0	0.013	0.000	16.956	0.347	0.347	0.000	0.000	0.000	0.000
95	A	118	ALA	0	0.019	0.001	14.780	0.577	0.577	0.000	0.000	0.000	0.000
96	A	119	LEU	0	-0.012	-0.002	16.074	0.598	0.598	0.000	0.000	0.000	0.000
97	A	120	LEU	0	-0.040	-0.014	18.579	0.069	0.069	0.000	0.000	0.000	0.000
98	A	121	ARG	1	0.819	0.883	12.406	-21.721	-21.721	0.000	0.000	0.000	0.000
99	A	122	ALA	0	0.053	0.033	14.776	0.745	0.745	0.000	0.000	0.000	0.000
100	A	123	GLN	0	-0.047	-0.008	15.775	-0.105	-0.105	0.000	0.000	0.000	0.000
101	A	124	LYS	1	0.876	0.937	17.134	-15.119	-15.119	0.000	0.000	0.000	0.000
102	A	125	GLN	0	-0.001	0.017	10.394	-0.611	-0.611	0.000	0.000	0.000	0.000
103	A	126	TRP	0	-0.017	-0.031	10.343	-0.541	-0.541	0.000	0.000	0.000	0.000
104	A	127	GLN	0	-0.064	-0.025	16.041	-1.577	-1.577	0.000	0.000	0.000	0.000
105	A	128	ASP	-1	-0.751	-0.835	19.630	12.909	12.909	0.000	0.000	0.000	0.000
106	A	129	LYS	1	0.983	0.974	21.299	-10.709	-10.709	0.000	0.000	0.000	0.000
107	A	130	ARG	1	0.857	0.896	22.066	-13.156	-13.156	0.000	0.000	0.000	0.000
108	A	131	TYR	0	-0.016	-0.033	17.447	-0.224	-0.224	0.000	0.000	0.000	0.000
109	A	132	ALA	0	0.030	0.009	21.386	-0.051	-0.051	0.000	0.000	0.000	0.000
110	A	133	ILE	0	-0.025	-0.010	23.404	-0.332	-0.332	0.000	0.000	0.000	0.000
111	A	134	ALA	0	-0.012	0.001	23.011	-0.351	-0.351	0.000	0.000	0.000	0.000
112	A	135	SER	0	0.040	0.010	22.055	-0.106	-0.106	0.000	0.000	0.000	0.000
113	A	136	ASP	-1	-0.793	-0.869	23.980	11.155	11.155	0.000	0.000	0.000	0.000
114	A	137	ALA	0	-0.018	0.001	27.518	-0.355	-0.355	0.000	0.000	0.000	0.000
115	A	138	ILE	0	0.018	0.020	23.490	-0.278	-0.278	0.000	0.000	0.000	0.000
116	A	139	THR	0	-0.021	-0.006	25.400	-0.323	-0.323	0.000	0.000	0.000	0.000
117	A	140	ALA	0	0.009	0.001	27.928	-0.288	-0.288	0.000	0.000	0.000	0.000
118	A	141	SER	0	-0.025	-0.039	30.039	-0.332	-0.332	0.000	0.000	0.000	0.000
119	A	142	LEU	0	-0.005	-0.005	25.891	-0.241	-0.241	0.000	0.000	0.000	0.000
120	A	143	LEU	0	-0.019	0.004	30.479	-0.263	-0.263	0.000	0.000	0.000	0.000
121	A	144	LYS	1	0.881	0.954	33.188	-8.368	-8.368	0.000	0.000	0.000	0.000
122	A	145	TYR	0	-0.008	-0.015	33.759	-0.349	-0.349	0.000	0.000	0.000	0.000
123	A	146	THR	0	-0.027	-0.022	30.708	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	147	VAL	0	-0.036	0.000	32.481	0.035	0.035	0.000	0.000	0.000	0.000
125	A	148	VAL	0	-0.003	0.004	35.024	-0.229	-0.229	0.000	0.000	0.000	0.000
126	A	149	THR	0	-0.021	-0.034	38.385	0.123	0.123	0.000	0.000	0.000	0.000
127	A	150	PHE	0	-0.025	-0.027	40.334	-0.175	-0.175	0.000	0.000	0.000	0.000
128	A	151	ALA	0	0.018	0.017	41.303	0.132	0.132	0.000	0.000	0.000	0.000
129	A	152	GLY	0	-0.042	-0.015	42.991	0.031	0.031	0.000	0.000	0.000	0.000
130	A	153	ARG	1	0.846	0.928	37.774	-8.129	-8.129	0.000	0.000	0.000	0.000
131	A	154	GLN	0	0.013	0.026	36.265	-0.264	-0.264	0.000	0.000	0.000	0.000
132	A	155	VAL	0	0.008	-0.004	34.628	0.228	0.228	0.000	0.000	0.000	0.000
133	A	156	MET	0	-0.012	0.007	28.130	0.028	0.028	0.000	0.000	0.000	0.000
134	A	157	LEU	0	0.012	0.002	32.426	0.052	0.052	0.000	0.000	0.000	0.000
135	A	158	PRO	0	-0.001	0.005	30.226	0.303	0.303	0.000	0.000	0.000	0.000
136	A	159	GLY	0	0.053	0.028	29.997	0.345	0.345	0.000	0.000	0.000	0.000
137	A	160	VAL	0	-0.032	-0.019	32.281	-0.257	-0.257	0.000	0.000	0.000	0.000
138	A	161	LYS	1	0.875	0.929	34.985	-8.708	-8.708	0.000	0.000	0.000	0.000
139	A	162	GLY	0	0.022	0.010	35.979	0.203	0.203	0.000	0.000	0.000	0.000
140	A	163	PHE	0	0.007	0.009	32.644	-0.032	-0.032	0.000	0.000	0.000	0.000
141	A	164	ASN	0	-0.018	-0.003	37.640	-0.092	-0.092	0.000	0.000	0.000	0.000
142	A	165	LEU	0	-0.001	0.002	40.563	-0.145	-0.145	0.000	0.000	0.000	0.000
143	A	166	ASN	0	-0.008	-0.009	43.391	0.039	0.039	0.000	0.000	0.000	0.000
144	A	167	ASP	-1	-0.836	-0.911	45.879	6.690	6.690	0.000	0.000	0.000	0.000
145	A	168	HIS	0	-0.076	-0.068	42.348	0.055	0.055	0.000	0.000	0.000	0.000
146	A	169	LEU	0	0.014	0.029	38.147	0.037	0.037	0.000	0.000	0.000	0.000
147	A	170	ASN	0	-0.046	-0.027	36.486	-0.021	-0.021	0.000	0.000	0.000	0.000
148	A	171	LEU	0	0.003	-0.013	33.478	0.161	0.161	0.000	0.000	0.000	0.000
149	A	172	ASN	0	0.088	0.063	28.039	0.193	0.193	0.000	0.000	0.000	0.000
150	A	173	PRO	0	0.043	0.020	29.137	0.254	0.254	0.000	0.000	0.000	0.000
151	A	174	SER	0	-0.053	-0.032	24.213	0.454	0.454	0.000	0.000	0.000	0.000
152	A	175	TYR	0	-0.014	-0.019	24.156	0.366	0.366	0.000	0.000	0.000	0.000
153	A	176	PHE	0	-0.039	-0.018	26.187	-0.095	-0.095	0.000	0.000	0.000	0.000
154	A	177	ILE	0	-0.033	0.010	20.556	0.329	0.329	0.000	0.000	0.000	0.000
155	A	178	PHE	0	0.064	0.010	23.489	0.117	0.117	0.000	0.000	0.000	0.000
156	A	179	PRO	0	-0.025	-0.003	18.968	-0.210	-0.210	0.000	0.000	0.000	0.000
157	A	180	ALA	0	0.027	0.009	20.574	0.172	0.172	0.000	0.000	0.000	0.000
158	A	181	TRP	0	0.027	0.004	21.683	-0.386	-0.386	0.000	0.000	0.000	0.000
159	A	182	ARG	1	0.884	0.946	19.692	-14.992	-14.992	0.000	0.000	0.000	0.000
160	A	183	ALA	0	-0.041	-0.019	20.807	-0.162	-0.162	0.000	0.000	0.000	0.000
161	A	184	PHE	0	-0.010	-0.018	22.274	-0.171	-0.171	0.000	0.000	0.000	0.000
162	A	185	ALA	0	0.005	0.009	25.509	-0.369	-0.369	0.000	0.000	0.000	0.000
163	A	186	GLU	-1	-0.892	-0.939	22.960	13.326	13.326	0.000	0.000	0.000	0.000
164	A	187	ARG	1	0.722	0.845	25.124	-11.588	-11.588	0.000	0.000	0.000	0.000
165	A	188	THR	0	0.025	-0.028	27.227	-0.461	-0.461	0.000	0.000	0.000	0.000
166	A	189	HIS	0	0.018	0.026	30.172	0.297	0.297	0.000	0.000	0.000	0.000
167	A	190	LEU	0	0.045	0.036	30.937	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	191	THR	0	0.020	-0.007	32.323	0.155	0.155	0.000	0.000	0.000	0.000
169	A	192	ALA	0	0.022	0.029	34.074	-0.040	-0.040	0.000	0.000	0.000	0.000
170	A	193	TRP	0	0.052	0.023	28.225	0.078	0.078	0.000	0.000	0.000	0.000
171	A	194	ARG	1	0.975	0.987	29.657	-10.048	-10.048	0.000	0.000	0.000	0.000
172	A	195	THR	0	-0.027	-0.009	31.928	-0.068	-0.068	0.000	0.000	0.000	0.000
173	A	196	LEU	0	0.005	0.017	29.862	-0.081	-0.081	0.000	0.000	0.000	0.000
174	A	197	GLN	0	-0.020	-0.015	25.933	0.133	0.133	0.000	0.000	0.000	0.000
175	A	198	THR	0	-0.048	-0.038	30.411	0.021	0.021	0.000	0.000	0.000	0.000
176	A	199	ASP	-1	-0.760	-0.873	33.354	8.336	8.336	0.000	0.000	0.000	0.000
177	A	200	GLY	0	-0.001	0.006	31.366	-0.101	-0.101	0.000	0.000	0.000	0.000
178	A	201	GLN	0	-0.014	-0.015	28.294	0.319	0.319	0.000	0.000	0.000	0.000
179	A	202	ALA	0	-0.017	0.001	31.505	-0.092	-0.092	0.000	0.000	0.000	0.000
180	A	203	LEU	0	0.002	-0.008	34.533	-0.156	-0.156	0.000	0.000	0.000	0.000
181	A	204	LEU	0	0.028	-0.003	28.373	-0.062	-0.062	0.000	0.000	0.000	0.000
182	A	205	GLY	0	-0.004	-0.011	32.785	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	206	GLN	0	-0.068	-0.032	34.476	-0.166	-0.166	0.000	0.000	0.000	0.000
184	A	207	MET	0	-0.096	-0.021	33.236	-0.071	-0.071	0.000	0.000	0.000	0.000
185	A	208	GLY	0	0.052	0.030	35.048	0.137	0.137	0.000	0.000	0.000	0.000
186	A	209	TRP	0	-0.062	-0.032	34.811	-0.188	-0.188	0.000	0.000	0.000	0.000
187	A	210	GLY	0	0.047	0.025	37.054	0.163	0.163	0.000	0.000	0.000	0.000
188	A	211	LYS	1	0.930	0.938	38.696	-7.488	-7.488	0.000	0.000	0.000	0.000
189	A	212	SER	0	-0.008	0.001	33.117	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	213	HIS	0	-0.002	0.012	34.028	0.209	0.209	0.000	0.000	0.000	0.000
191	A	214	LEU	0	0.019	0.023	29.391	0.202	0.202	0.000	0.000	0.000	0.000
192	A	215	PRO	0	-0.008	-0.011	29.765	-0.321	-0.321	0.000	0.000	0.000	0.000
193	A	216	SER	0	-0.003	-0.024	31.005	0.176	0.176	0.000	0.000	0.000	0.000
194	A	217	ASP	-1	-0.793	-0.876	28.147	10.922	10.922	0.000	0.000	0.000	0.000
195	A	218	TRP	0	0.023	0.015	29.565	0.027	0.027	0.000	0.000	0.000	0.000
196	A	219	VAL	0	-0.012	-0.006	33.100	-0.194	-0.194	0.000	0.000	0.000	0.000
197	A	220	ALA	0	0.020	0.020	35.687	0.032	0.032	0.000	0.000	0.000	0.000
198	A	221	LEU	0	-0.016	-0.015	38.073	-0.058	-0.058	0.000	0.000	0.000	0.000
199	A	222	ARG	1	0.849	0.892	40.218	-6.672	-6.672	0.000	0.000	0.000	0.000
200	A	223	ALA	0	0.021	0.003	43.700	0.075	0.075	0.000	0.000	0.000	0.000
201	A	224	ASP	-1	-0.818	-0.885	45.613	6.725	6.725	0.000	0.000	0.000	0.000
202	A	225	GLY	0	0.016	0.005	42.721	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	226	LYS	1	0.897	0.967	42.274	-6.651	-6.651	0.000	0.000	0.000	0.000
204	A	227	MET	0	0.004	0.011	37.399	0.128	0.128	0.000	0.000	0.000	0.000
205	A	228	LEU	0	-0.058	-0.029	39.977	-0.174	-0.174	0.000	0.000	0.000	0.000
206	A	229	PRO	0	0.023	0.020	36.724	0.117	0.117	0.000	0.000	0.000	0.000
207	A	230	ALA	0	-0.020	-0.007	36.611	-0.239	-0.239	0.000	0.000	0.000	0.000
208	A	231	LYS	1	0.875	0.915	38.429	-7.199	-7.199	0.000	0.000	0.000	0.000
209	A	232	GLU	-1	-0.832	-0.900	38.297	7.610	7.610	0.000	0.000	0.000	0.000
210	A	233	TRP	0	0.026	0.021	32.977	-0.015	-0.015	0.000	0.000	0.000	0.000
211	A	234	PRO	0	0.000	-0.006	34.072	-0.147	-0.147	0.000	0.000	0.000	0.000
212	A	235	PRO	0	0.022	0.036	34.302	0.286	0.286	0.000	0.000	0.000	0.000
213	A	236	ARG	1	0.845	0.894	31.404	-9.116	-9.116	0.000	0.000	0.000	0.000
214	A	237	MET	0	0.006	0.052	26.479	0.241	0.241	0.000	0.000	0.000	0.000
215	A	238	SER	0	-0.030	-0.079	27.132	0.031	0.031	0.000	0.000	0.000	0.000
216	A	239	PHE	0	0.014	0.007	22.733	0.296	0.296	0.000	0.000	0.000	0.000
217	A	240	ASP	-1	-0.769	-0.854	22.986	12.201	12.201	0.000	0.000	0.000	0.000
218	A	241	ALA	0	-0.009	-0.021	24.106	0.440	0.440	0.000	0.000	0.000	0.000
219	A	242	ILE	0	0.032	0.014	21.188	0.152	0.152	0.000	0.000	0.000	0.000
220	A	243	ARG	1	0.819	0.884	19.639	-12.788	-12.788	0.000	0.000	0.000	0.000
221	A	244	ILE	0	-0.016	0.008	21.298	0.362	0.362	0.000	0.000	0.000	0.000
222	A	245	PRO	0	-0.021	-0.004	22.162	0.165	0.165	0.000	0.000	0.000	0.000
223	A	246	LEU	0	0.021	0.021	15.276	0.440	0.440	0.000	0.000	0.000	0.000
224	A	247	TYR	0	0.027	-0.008	18.031	0.909	0.909	0.000	0.000	0.000	0.000
225	A	248	LEU	0	-0.028	-0.015	20.697	0.014	0.014	0.000	0.000	0.000	0.000
226	A	249	SER	0	0.007	0.002	18.885	-0.072	-0.072	0.000	0.000	0.000	0.000
227	A	250	TRP	0	-0.050	-0.036	13.674	0.293	0.293	0.000	0.000	0.000	0.000
228	A	251	ALA	0	-0.079	-0.036	18.039	0.296	0.296	0.000	0.000	0.000	0.000
229	A	252	ASP	-1	-0.833	-0.935	21.105	12.173	12.173	0.000	0.000	0.000	0.000
230	A	253	PRO	0	0.023	0.023	19.268	-0.597	-0.597	0.000	0.000	0.000	0.000
231	A	254	GLN	0	-0.071	-0.038	22.109	-0.078	-0.078	0.000	0.000	0.000	0.000
232	A	255	SER	0	0.017	0.027	25.266	-0.724	-0.724	0.000	0.000	0.000	0.000
233	A	256	ALA	0	0.019	-0.007	27.237	0.047	0.047	0.000	0.000	0.000	0.000
234	A	257	LEU	0	-0.002	0.006	28.284	-0.187	-0.187	0.000	0.000	0.000	0.000
235	A	258	LEU	0	-0.019	-0.018	23.133	0.031	0.031	0.000	0.000	0.000	0.000
236	A	259	ALA	0	-0.024	0.007	27.157	0.087	0.087	0.000	0.000	0.000	0.000
237	A	260	PRO	0	0.046	0.017	30.207	-0.022	-0.022	0.000	0.000	0.000	0.000
238	A	261	TRP	0	0.024	-0.003	25.875	0.083	0.083	0.000	0.000	0.000	0.000
239	A	262	LYS	1	0.933	0.964	24.151	-12.488	-12.488	0.000	0.000	0.000	0.000
240	A	263	ALA	0	0.026	0.027	27.447	-0.038	-0.038	0.000	0.000	0.000	0.000
241	A	264	TRP	0	0.010	0.003	27.152	-0.069	-0.069	0.000	0.000	0.000	0.000
242	A	265	MET	0	-0.008	0.006	23.081	0.101	0.101	0.000	0.000	0.000	0.000
243	A	266	GLN	0	-0.016	-0.015	27.443	-0.176	-0.176	0.000	0.000	0.000	0.000
244	A	267	SER	0	-0.107	-0.042	29.180	-0.293	-0.293	0.000	0.000	0.000	0.000
245	A	268	TYR	0	0.009	-0.003	28.907	-0.357	-0.357	0.000	0.000	0.000	0.000
246	A	269	PRO	0	0.019	0.012	28.708	0.310	0.310	0.000	0.000	0.000	0.000
247	A	270	ARG	1	0.849	0.895	17.566	-15.967	-15.967	0.000	0.000	0.000	0.000
248	A	271	LEU	0	-0.018	-0.019	21.460	0.317	0.317	0.000	0.000	0.000	0.000
249	A	272	GLN	0	-0.062	-0.045	24.827	-0.169	-0.169	0.000	0.000	0.000	0.000
250	A	273	THR	0	0.043	0.030	25.232	-0.309	-0.309	0.000	0.000	0.000	0.000
251	A	274	PRO	0	-0.027	-0.002	26.539	0.365	0.365	0.000	0.000	0.000	0.000
252	A	275	ALA	0	0.006	-0.001	25.488	0.251	0.251	0.000	0.000	0.000	0.000
253	A	276	TRP	0	-0.004	0.002	26.302	0.124	0.124	0.000	0.000	0.000	0.000
254	A	277	ILE	0	-0.016	-0.004	29.037	-0.208	-0.208	0.000	0.000	0.000	0.000
255	A	278	ASN	0	-0.013	-0.013	32.314	0.069	0.069	0.000	0.000	0.000	0.000
256	A	279	VAL	0	-0.008	0.000	33.350	-0.173	-0.173	0.000	0.000	0.000	0.000
257	A	280	SER	0	0.009	0.005	36.124	-0.218	-0.218	0.000	0.000	0.000	0.000
258	A	281	THR	0	-0.022	-0.016	39.155	-0.126	-0.126	0.000	0.000	0.000	0.000
259	A	282	ASN	0	-0.033	-0.017	37.298	-0.039	-0.039	0.000	0.000	0.000	0.000
260	A	283	GLU	-1	-0.817	-0.878	36.571	8.493	8.493	0.000	0.000	0.000	0.000
261	A	284	VAL	0	0.008	-0.004	32.612	0.202	0.202	0.000	0.000	0.000	0.000
262	A	285	ALA	0	-0.010	0.004	29.924	-0.193	-0.193	0.000	0.000	0.000	0.000
263	A	286	PRO	0	-0.014	-0.013	31.974	0.050	0.050	0.000	0.000	0.000	0.000
264	A	287	TRP	0	-0.004	-0.005	24.065	0.127	0.127	0.000	0.000	0.000	0.000
265	A	288	TYR	0	0.044	0.016	26.076	-0.064	-0.064	0.000	0.000	0.000	0.000
266	A	289	MET	0	-0.059	-0.016	21.740	0.469	0.469	0.000	0.000	0.000	0.000
267	A	290	ALA	0	0.041	0.015	20.102	0.021	0.021	0.000	0.000	0.000	0.000
268	A	291	GLY	0	0.017	0.005	15.846	0.109	0.109	0.000	0.000	0.000	0.000
269	A	292	GLY	0	0.032	0.004	14.674	0.438	0.438	0.000	0.000	0.000	0.000
270	A	293	LEU	0	0.014	0.002	15.597	-0.020	-0.020	0.000	0.000	0.000	0.000
271	A	294	LEU	0	-0.032	-0.010	18.137	-0.293	-0.293	0.000	0.000	0.000	0.000
272	A	295	ALA	0	0.062	0.037	13.735	-0.036	-0.036	0.000	0.000	0.000	0.000
273	A	296	VAL	0	0.039	0.013	15.817	0.244	0.244	0.000	0.000	0.000	0.000
274	A	297	ARG	1	0.838	0.896	17.992	-14.404	-14.404	0.000	0.000	0.000	0.000
275	A	298	ASP	-1	-0.788	-0.853	16.923	16.387	16.387	0.000	0.000	0.000	0.000
276	A	299	LEU	0	-0.043	-0.012	15.287	-0.063	-0.063	0.000	0.000	0.000	0.000
277	A	300	THR	0	-0.050	-0.045	17.575	-0.590	-0.590	0.000	0.000	0.000	0.000
278	A	301	LEU	0	-0.059	-0.039	21.254	-0.632	-0.632	0.000	0.000	0.000	0.000
279	A	302	GLY	0	-0.019	0.017	19.192	-0.370	-0.370	0.000	0.000	0.000	0.000
280	A	303	GLU	-1	-0.848	-0.908	19.327	14.282	14.282	0.000	0.000	0.000	0.000
281	A	304	PRO	0	-0.026	-0.019	16.025	1.048	1.048	0.000	0.000	0.000	0.000
282	A	305	GLN	0	0.002	0.001	12.259	0.710	0.710	0.000	0.000	0.000	0.000
283	A	306	GLU	-1	-0.900	-0.965	9.934	28.354	28.354	0.000	0.000	0.000	0.000
284	A	307	ALA	0	-0.008	-0.004	5.213	-0.561	-0.561	0.000	0.000	0.000	0.000
285	A	308	PRO	0	-0.015	-0.003	6.017	-2.652	-2.652	0.000	0.000	0.000	0.000
286	A	309	GLN	0	0.017	0.003	6.060	2.541	2.541	0.000	0.000	0.000	0.000
287	A	310	ILE	0	-0.025	-0.007	7.633	-2.098	-2.098	0.000	0.000	0.000	0.000
288	A	311	ASP	-1	-0.819	-0.914	10.048	18.938	18.938	0.000	0.000	0.000	0.000
289	A	312	ASP	-1	-0.825	-0.915	13.235	17.854	17.854	0.000	0.000	0.000	0.000
290	A	313	LYS	1	0.885	0.955	16.217	-15.148	-15.148	0.000	0.000	0.000	0.000
291	A	314	ASP	-1	-0.792	-0.836	12.790	20.255	20.255	0.000	0.000	0.000	0.000
292	A	315	ASP	-1	-0.789	-0.909	15.999	15.438	15.438	0.000	0.000	0.000	0.000
293	A	316	TYR	0	0.027	-0.008	15.343	1.283	1.283	0.000	0.000	0.000	0.000
294	A	317	TYR	0	-0.001	-0.015	15.099	1.297	1.297	0.000	0.000	0.000	0.000
295	A	318	SER	0	-0.058	-0.053	15.329	0.583	0.583	0.000	0.000	0.000	0.000
296	A	319	ALA	0	0.021	0.001	11.321	1.223	1.223	0.000	0.000	0.000	0.000
297	A	320	SER	0	0.016	0.009	10.718	2.452	2.452	0.000	0.000	0.000	0.000
298	A	321	LEU	0	0.005	0.008	11.844	1.329	1.329	0.000	0.000	0.000	0.000
299	A	322	LYS	1	0.786	0.877	10.063	-21.340	-21.340	0.000	0.000	0.000	0.000
300	A	323	GLN	0	-0.038	-0.030	6.351	4.378	4.378	0.000	0.000	0.000	0.000
301	A	324	LEU	0	0.003	0.005	8.659	1.501	1.501	0.000	0.000	0.000	0.000
302	A	325	VAL	0	0.003	0.015	11.619	-0.294	-0.294	0.000	0.000	0.000	0.000
303	A	326	TRP	0	0.050	0.026	4.322	-5.515	-5.428	-0.001	-0.020	-0.065	0.000
304	A	327	LEU	0	0.016	0.006	8.799	0.682	0.682	0.000	0.000	0.000	0.000
305	A	328	ALA	0	0.014	0.008	9.809	-1.078	-1.078	0.000	0.000	0.000	0.000
306	A	329	LYS	1	0.845	0.934	10.394	-27.382	-27.382	0.000	0.000	0.000	0.000
307	A	330	GLN	0	-0.052	-0.023	7.083	-0.641	-0.641	0.000	0.000	0.000	0.000
308	A	331	ASP	-1	-0.805	-0.885	10.517	22.591	22.591	0.000	0.000	0.000	0.000
309	A	332	GLN	0	-0.052	-0.023	13.516	-2.245	-2.245	0.000	0.000	0.000	0.000
310	A	333	ARG	1	0.799	0.923	9.954	-27.491	-27.491	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:ASP)