FMO DATABASE

FMODB ID: 52L8Z

Calculation Name: 5DUD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DUD

Chain ID: A

ChEMBL ID:

UniProt ID: P0AAV4

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	OptH
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	305
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4368103.029184
FMO2-HF: Nuclear repulsion	4248260.246759
FMO2-HF: Total energy	-119842.782425
FMO2-MP2: Total energy	-120187.250949

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:1:MET)

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

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.
-9.093	-1.404	11.789	-6.678	-12.8	-0.011

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : 0.008

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	3	LYS	1	0.993	0.994	3.897	0.975	2.219	-0.014	-0.571	-0.659	0.001
4	A	4	ILE	0	0.016	0.008	5.678	0.212	0.212	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.090	-0.039	9.108	-0.018	-0.018	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.932	0.974	12.356	0.044	0.044	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.059	0.026	13.483	0.004	0.004	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.026	0.035	14.641	0.023	0.023	0.000	0.000	0.000	0.000
9	A	9	MET	0	-0.019	-0.007	18.400	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	10	TYR	0	0.005	-0.020	20.121	0.003	0.003	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.006	-0.011	14.101	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.006	0.007	15.176	0.009	0.009	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.049	0.039	11.290	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.027	-0.019	14.172	-0.051	-0.051	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.807	-0.917	15.653	0.469	0.469	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.028	0.006	17.563	-0.038	-0.038	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.053	-0.027	20.781	-0.025	-0.025	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.799	0.885	19.392	-0.290	-0.290	0.000	0.000	0.000	0.000
19	A	19	HIS	0	0.012	-0.009	23.660	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.025	0.012	26.851	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.024	0.016	25.228	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.971	0.988	30.198	-0.125	-0.125	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.016	-0.020	32.362	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.023	-0.018	32.127	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.042	-0.007	32.984	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.003	0.009	26.585	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.017	-0.015	27.310	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	28	HIS	0	0.027	0.019	25.685	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	CYS	0	-0.012	0.011	22.740	0.022	0.022	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.079	0.048	20.506	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.014	-0.006	19.746	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.031	-0.022	21.476	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.784	-0.893	23.397	0.116	0.116	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.017	0.001	21.643	0.015	0.015	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.011	-0.022	22.615	0.011	0.011	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.029	0.030	21.548	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.008	0.012	16.472	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.907	0.967	18.036	-0.155	-0.155	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.017	0.012	19.823	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.019	-0.001	15.935	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	41	ASN	0	0.007	-0.026	14.093	0.043	0.043	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.006	0.004	16.010	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.060	-0.016	17.684	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.061	-0.021	12.418	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.014	0.007	14.206	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.062	-0.023	10.988	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.845	-0.927	14.984	0.197	0.197	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.034	0.003	16.974	0.031	0.031	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.038	-0.040	18.880	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.028	0.034	13.294	0.020	0.020	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.021	0.014	11.506	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.024	-0.016	11.558	0.093	0.093	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.019	-0.006	9.870	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.777	-0.889	13.584	0.151	0.151	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.002	-0.005	15.194	0.008	0.008	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.024	-0.012	18.355	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.032	-0.037	21.772	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.038	0.018	19.937	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.111	-0.052	19.550	0.008	0.008	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.065	0.041	12.844	0.007	0.007	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.032	-0.010	13.274	0.004	0.004	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.002	0.006	8.835	0.018	0.018	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.898	-0.942	7.825	-0.419	-0.419	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.010	0.005	5.550	-0.572	-0.572	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.840	-0.913	2.487	-5.051	-1.353	2.338	-2.587	-3.449	-0.023
66	A	66	THR	0	-0.004	-0.010	2.333	-0.977	-0.746	4.633	-1.407	-3.457	0.001
67	A	67	ASP	-1	-0.862	-0.929	4.268	-0.739	-0.656	0.021	-0.035	-0.069	0.001
68	A	68	GLY	0	-0.059	-0.040	7.416	0.027	0.027	0.000	0.000	0.000	0.000
69	A	69	TRP	0	0.005	0.002	8.986	-0.042	-0.042	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.001	-0.022	9.971	0.053	0.053	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.045	0.030	11.841	-0.029	-0.029	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.015	0.008	14.712	0.026	0.026	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.010	-0.013	17.260	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.012	0.009	20.292	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.010	-0.005	22.796	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.022	0.008	22.860	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	CYS	0	-0.038	-0.013	21.110	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.906	-0.961	23.047	0.023	0.023	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.000	0.012	17.724	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.966	0.980	19.074	0.026	0.026	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.028	-0.003	12.671	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.824	-0.921	15.217	-0.144	-0.144	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.962	-0.968	17.460	-0.049	-0.049	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.011	-0.008	19.054	0.013	0.013	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.047	-0.026	20.141	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.008	0.007	16.779	0.003	0.003	0.000	0.000	0.000	0.000
87	A	87	TRP	0	0.014	-0.005	20.039	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.049	-0.026	20.238	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.000	-0.006	20.330	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	90	TRP	0	0.028	0.001	19.557	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.819	0.922	15.554	-0.087	-0.087	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.011	-0.002	15.060	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.016	0.012	13.339	0.018	0.018	0.000	0.000	0.000	0.000
94	A	94	MET	0	-0.074	-0.029	5.561	-0.030	-0.030	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.969	0.985	10.033	0.068	0.068	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.003	0.012	7.388	-0.076	-0.076	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.021	-0.021	8.301	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	98	GLN	0	-0.004	0.005	9.807	0.046	0.046	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.901	0.939	10.401	0.174	0.174	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.011	0.017	12.459	0.048	0.048	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.054	-0.054	14.043	0.008	0.008	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.037	0.024	16.054	0.008	0.008	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.851	0.910	18.989	-0.022	-0.022	0.000	0.000	0.000	0.000
104	A	104	ARG	1	1.011	0.996	22.442	-0.040	-0.040	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.004	0.017	23.836	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	106	GLN	0	-0.029	-0.015	26.529	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	HIS	0	0.009	0.002	29.503	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.000	0.009	27.818	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	MET	0	-0.041	-0.012	26.556	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.927	0.962	22.300	-0.131	-0.131	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.023	0.002	19.600	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	112	TYR	0	0.006	-0.014	16.942	0.009	0.009	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.003	0.005	11.081	-0.041	-0.041	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.013	0.019	11.610	0.097	0.097	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.051	0.010	6.126	-0.079	-0.079	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.030	0.014	9.427	0.063	0.063	0.000	0.000	0.000	0.000
117	A	117	GLY	0	-0.049	-0.030	7.927	0.041	0.041	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.015	0.022	8.785	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.034	-0.025	6.656	0.244	0.244	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.904	-0.961	6.411	0.451	0.451	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.010	-0.012	7.930	0.392	0.392	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.023	-0.003	10.625	-0.144	-0.144	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.024	0.016	13.964	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.015	0.001	16.515	-0.057	-0.057	0.000	0.000	0.000	0.000
125	A	125	MET	0	-0.032	-0.016	19.518	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.041	0.017	20.552	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.034	0.020	18.664	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	CYS	0	0.019	0.015	13.162	-0.022	-0.022	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.002	0.010	15.861	0.034	0.034	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.037	-0.019	16.374	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.827	-0.927	18.512	0.163	0.163	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.018	-0.021	19.381	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.924	0.974	22.520	-0.124	-0.124	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.052	-0.021	24.562	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.017	0.032	21.493	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.022	-0.015	19.808	0.008	0.008	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.022	0.004	17.166	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.013	0.004	13.706	-0.025	-0.025	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.010	-0.011	9.003	0.111	0.111	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.924	-0.980	12.563	0.242	0.242	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.004	0.028	15.628	-0.052	-0.052	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.841	0.920	12.226	-0.373	-0.373	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.032	-0.014	16.060	0.045	0.045	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.028	-0.013	10.585	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.961	0.982	12.914	-0.180	-0.180	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.888	-0.965	12.341	0.027	0.027	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.045	-0.019	10.773	0.011	0.011	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.857	-0.923	8.700	0.185	0.185	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.868	0.912	3.031	0.645	1.099	0.028	-0.095	-0.387	0.000
150	A	150	LEU	0	-0.007	0.003	4.319	-0.130	0.070	-0.001	-0.030	-0.169	0.000
151	A	151	PRO	0	0.019	0.008	2.669	2.704	4.056	1.911	-1.568	-1.695	0.011
152	A	152	ILE	0	-0.002	0.017	1.991	-5.208	-4.912	2.874	-0.454	-2.716	-0.002
153	A	153	GLY	0	0.013	0.020	3.674	-0.888	-0.757	-0.001	0.069	-0.199	0.000
154	A	154	LYS	1	0.883	0.931	6.285	-0.594	-0.594	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.076	0.041	8.079	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.880	0.923	10.690	-0.037	-0.037	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.922	0.968	10.218	-0.038	-0.038	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.778	-0.867	16.438	0.020	0.020	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.126	-0.092	15.775	0.018	0.018	0.000	0.000	0.000	0.000
160	A	160	MET	0	0.057	0.036	17.962	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.836	-0.907	19.853	0.040	0.040	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.010	-0.020	19.084	0.009	0.009	0.000	0.000	0.000	0.000
163	A	163	GLN	0	-0.060	-0.022	20.243	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.023	0.028	21.814	0.010	0.010	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.033	-0.022	22.767	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.935	0.962	25.086	-0.052	-0.052	0.000	0.000	0.000	0.000
167	A	167	GLN	0	0.047	0.014	23.674	0.017	0.017	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.010	0.007	26.830	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.011	0.006	29.153	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	TRP	0	-0.022	-0.003	25.635	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.009	-0.014	32.135	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	172	ASN	0	0.034	0.016	35.035	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.918	0.969	37.582	-0.045	-0.045	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.031	0.029	35.268	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.866	0.927	37.166	-0.066	-0.066	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.012	-0.008	39.341	0.004	0.004	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.001	-0.007	41.485	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.012	0.005	43.737	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.024	-0.004	46.513	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	PRO	0	-0.030	-0.029	44.549	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.774	-0.882	46.759	0.051	0.051	0.000	0.000	0.000	0.000
182	A	182	TYR	0	0.062	0.033	48.596	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	HIS	0	-0.006	-0.013	50.187	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.808	-0.887	52.314	0.040	0.040	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.016	0.011	48.415	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.768	-0.874	53.721	0.032	0.032	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.861	0.887	55.207	-0.031	-0.031	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.002	0.008	55.934	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.017	-0.023	51.658	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.016	-0.013	50.788	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.777	-0.849	50.738	0.033	0.033	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.008	0.006	50.553	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.006	0.003	42.463	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	TRP	0	-0.027	-0.020	44.240	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.823	0.888	47.368	-0.032	-0.032	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.013	-0.003	48.426	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	PRO	0	-0.044	-0.004	44.350	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	TRP	0	0.024	0.003	41.545	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	GLN	0	0.000	0.002	39.655	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.009	0.017	32.548	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	SER	0	0.043	0.020	36.886	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	202	SER	0	0.005	-0.011	33.737	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.027	-0.017	32.702	0.004	0.004	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.044	-0.006	32.471	0.005	0.005	0.000	0.000	0.000	0.000
205	A	205	ASN	0	0.031	0.014	27.719	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.809	0.884	21.924	-0.218	-0.218	0.000	0.000	0.000	0.000
207	A	207	MET	0	-0.043	0.004	26.855	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.055	0.009	29.653	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.024	-0.014	29.532	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.941	0.971	34.265	-0.073	-0.073	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.009	-0.008	37.510	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	GLN	0	0.020	0.005	39.975	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.032	0.002	42.602	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	GLN	0	-0.031	-0.005	45.914	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.016	-0.016	48.478	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.061	-0.016	46.831	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.958	0.978	50.718	-0.030	-0.030	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.832	0.911	50.539	-0.041	-0.041	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.053	-0.057	53.826	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.030	-0.004	54.818	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.867	-0.922	55.034	0.034	0.034	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.876	0.943	51.669	-0.042	-0.042	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.838	-0.927	49.818	0.046	0.046	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.105	-0.055	47.405	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.018	0.012	48.074	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.019	-0.022	42.828	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	HIS	1	0.894	0.974	41.912	-0.062	-0.062	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.023	0.000	39.067	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.086	-0.041	36.523	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.013	-0.010	34.063	0.005	0.005	0.000	0.000	0.000	0.000
231	A	231	PRO	0	-0.016	-0.015	30.095	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.081	0.027	32.863	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.039	-0.011	35.213	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	234	VAL	0	-0.019	-0.010	37.990	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	GLN	0	0.013	-0.010	39.037	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	236	VAL	0	0.017	0.011	42.153	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	PRO	0	-0.025	-0.006	42.701	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	HIS	0	0.084	0.031	45.574	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	ASN	0	-0.024	-0.012	43.351	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.054	0.037	47.536	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	241	GLN	0	-0.007	-0.005	43.257	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	PRO	0	0.003	0.007	41.983	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.025	-0.027	36.934	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.007	0.005	34.913	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.019	0.000	34.233	0.005	0.005	0.000	0.000	0.000	0.000
246	A	246	MET	0	0.016	0.014	29.181	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	247	ASN	0	-0.043	-0.037	24.824	-0.017	-0.017	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.795	-0.913	24.470	0.196	0.196	0.000	0.000	0.000	0.000
249	A	249	ALA	0	-0.066	-0.020	27.602	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	250	GLN	0	-0.006	0.002	31.358	0.003	0.003	0.000	0.000	0.000	0.000
251	A	251	THR	0	0.057	0.027	32.452	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	THR	0	-0.020	-0.006	34.897	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.038	0.008	38.424	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.024	0.014	40.838	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	TYR	0	0.013	0.011	41.072	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	256	PRO	0	-0.022	-0.004	44.827	0.002	0.002	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.855	0.911	42.214	-0.059	-0.059	0.000	0.000	0.000	0.000
258	A	258	ILE	0	0.006	0.025	44.360	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	259	ALA	0	0.044	0.013	42.993	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	CYS	0	-0.021	-0.006	38.281	0.004	0.004	0.000	0.000	0.000	0.000
261	A	261	ILE	0	-0.030	-0.004	35.424	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	ILE	0	-0.009	0.003	36.510	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.874	-0.963	30.875	0.113	0.113	0.000	0.000	0.000	0.000
264	A	264	ALA	0	-0.022	-0.012	31.706	0.006	0.006	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.743	-0.879	32.757	0.071	0.071	0.000	0.000	0.000	0.000
266	A	266	MET	0	-0.019	-0.004	30.379	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	TYR	0	-0.031	-0.013	27.452	0.004	0.004	0.000	0.000	0.000	0.000
268	A	268	HIS	0	0.034	0.026	28.833	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	LEU	0	0.018	0.002	31.507	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	270	ALA	0	-0.013	0.013	26.024	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	GLN	0	-0.003	-0.022	24.361	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	272	ILE	0	-0.005	0.009	28.789	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	273	PRO	0	0.010	-0.015	31.171	0.002	0.002	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.004	-0.015	30.346	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.003	0.019	33.520	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	GLN	0	-0.030	-0.012	35.629	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	277	PRO	0	-0.003	-0.002	37.735	0.003	0.003	0.000	0.000	0.000	0.000
278	A	278	ILE	0	-0.003	-0.004	36.226	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	HIS	0	-0.039	-0.028	39.619	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	280	PHE	0	0.026	0.024	39.102	0.004	0.004	0.000	0.000	0.000	0.000
281	A	281	VAL	0	-0.037	-0.030	42.452	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	282	GLN	0	0.001	0.005	43.759	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	CYS	0	-0.030	0.020	41.514	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	SER	0	0.077	0.012	44.772	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	285	LEU	0	0.054	0.017	43.095	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.844	-0.932	43.219	0.052	0.052	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.913	-0.963	43.132	0.048	0.048	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.024	-0.027	39.966	0.003	0.003	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.032	-0.014	38.544	0.005	0.005	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.880	0.958	38.583	-0.049	-0.049	0.000	0.000	0.000	0.000
291	A	291	ALA	0	0.035	0.018	37.221	0.002	0.002	0.000	0.000	0.000	0.000
292	A	292	ARG	1	0.885	0.950	32.545	-0.091	-0.091	0.000	0.000	0.000	0.000
293	A	293	GLN	0	-0.010	-0.011	33.675	0.003	0.003	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.866	-0.932	34.049	0.065	0.065	0.000	0.000	0.000	0.000
295	A	295	GLN	0	-0.014	-0.011	29.465	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	296	GLN	0	-0.045	-0.039	29.838	0.001	0.001	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.968	0.983	30.134	-0.059	-0.059	0.000	0.000	0.000	0.000
298	A	298	TYR	0	-0.019	0.004	27.014	0.000	0.000	0.000	0.000	0.000	0.000
299	A	299	PHE	0	-0.009	-0.027	25.103	0.004	0.004	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.917	-0.950	26.304	0.089	0.089	0.000	0.000	0.000	0.000
301	A	301	GLN	0	-0.029	-0.018	28.833	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	302	LEU	0	-0.058	-0.032	23.394	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	303	ALA	0	-0.021	0.001	24.193	0.003	0.003	0.000	0.000	0.000	0.000
304	A	304	TRP	0	-0.022	0.007	25.278	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	305	ARG	1	0.914	0.968	22.972	-0.063	-0.063	0.000	0.000	0.000	0.000

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