FMO DATABASE

FMODB ID: 49YNN

Calculation Name: 4AVF-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AVF

Chain ID: D

ChEMBL ID:

UniProt ID: Q9HXM5

Base Structure: X-ray

Registration Date: 2023-06-22

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	315
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4207053.678941
FMO2-HF: Nuclear repulsion	4091456.037341
FMO2-HF: Total energy	-115597.6416
FMO2-MP2: Total energy	-115931.252298

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(D:1:MET)

Summations of interaction energy for fragment #1(D: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.
2.883	4.403	-0.001	-0.542	-0.977	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : -0.001

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	D	3	ARG	1	0.965	0.975	3.623	2.333	3.853	-0.001	-0.542	-0.977	0.003
4	D	4	ILE	0	0.006	0.007	5.837	0.267	0.267	0.000	0.000	0.000	0.000
5	D	5	SER	0	-0.003	0.005	8.298	0.044	0.044	0.000	0.000	0.000	0.000
6	D	6	GLN	0	-0.005	-0.013	10.946	0.027	0.027	0.000	0.000	0.000	0.000
7	D	7	GLU	-1	-0.824	-0.878	13.144	0.155	0.155	0.000	0.000	0.000	0.000
8	D	8	ALA	0	-0.035	-0.014	15.270	-0.025	-0.025	0.000	0.000	0.000	0.000
9	D	9	LEU	0	0.028	0.019	18.224	0.012	0.012	0.000	0.000	0.000	0.000
10	D	10	THR	0	-0.035	-0.039	21.741	-0.023	-0.023	0.000	0.000	0.000	0.000
11	D	11	PHE	0	0.037	-0.003	24.814	0.007	0.007	0.000	0.000	0.000	0.000
12	D	12	ASP	-1	-0.798	-0.863	27.945	0.015	0.015	0.000	0.000	0.000	0.000
13	D	13	ASP	-1	-0.787	-0.872	22.908	0.059	0.059	0.000	0.000	0.000	0.000
14	D	14	VAL	0	-0.044	-0.022	25.771	0.008	0.008	0.000	0.000	0.000	0.000
15	D	15	LEU	0	-0.020	-0.009	28.364	-0.005	-0.005	0.000	0.000	0.000	0.000
16	D	16	LEU	0	0.007	0.007	31.772	0.002	0.002	0.000	0.000	0.000	0.000
17	D	17	ILE	0	-0.033	-0.008	31.841	0.002	0.002	0.000	0.000	0.000	0.000
18	D	18	PRO	0	-0.041	-0.024	35.679	-0.003	-0.003	0.000	0.000	0.000	0.000
19	D	19	GLY	0	0.034	0.014	39.052	0.002	0.002	0.000	0.000	0.000	0.000
20	D	20	TYR	0	-0.128	-0.086	40.786	0.000	0.000	0.000	0.000	0.000	0.000
21	D	21	SER	0	0.011	-0.020	44.277	-0.002	-0.002	0.000	0.000	0.000	0.000
22	D	22	GLU	-1	-0.869	-0.904	46.280	0.003	0.003	0.000	0.000	0.000	0.000
23	D	23	VAL	0	-0.026	-0.004	47.923	-0.001	-0.001	0.000	0.000	0.000	0.000
24	D	24	LEU	0	0.010	0.004	48.270	0.001	0.001	0.000	0.000	0.000	0.000
25	D	25	PRO	0	0.079	0.028	47.027	-0.001	-0.001	0.000	0.000	0.000	0.000
26	D	26	LYS	1	0.779	0.867	48.392	0.001	0.001	0.000	0.000	0.000	0.000
27	D	27	ASP	-1	-0.813	-0.891	50.922	-0.004	-0.004	0.000	0.000	0.000	0.000
28	D	28	VAL	0	-0.003	0.033	45.168	-0.001	-0.001	0.000	0.000	0.000	0.000
29	D	29	SER	0	-0.013	-0.008	46.652	-0.001	-0.001	0.000	0.000	0.000	0.000
30	D	30	LEU	0	0.007	-0.026	43.589	0.000	0.000	0.000	0.000	0.000	0.000
31	D	31	LYS	1	0.889	0.957	44.026	0.020	0.020	0.000	0.000	0.000	0.000
32	D	32	THR	0	-0.004	-0.017	39.412	0.000	0.000	0.000	0.000	0.000	0.000
33	D	33	ARG	1	0.852	0.924	40.145	0.032	0.032	0.000	0.000	0.000	0.000
34	D	34	LEU	0	-0.025	-0.001	39.325	-0.001	-0.001	0.000	0.000	0.000	0.000
35	D	35	THR	0	-0.027	-0.066	38.332	-0.003	-0.003	0.000	0.000	0.000	0.000
36	D	36	ARG	1	0.896	0.941	36.229	0.062	0.062	0.000	0.000	0.000	0.000
37	D	37	GLY	0	0.003	0.007	40.869	0.003	0.003	0.000	0.000	0.000	0.000
38	D	38	ILE	0	-0.043	-0.001	43.231	0.002	0.002	0.000	0.000	0.000	0.000
39	D	39	GLU	-1	-0.832	-0.912	43.287	-0.026	-0.026	0.000	0.000	0.000	0.000
40	D	40	LEU	0	-0.054	-0.021	42.009	0.000	0.000	0.000	0.000	0.000	0.000
41	D	41	ASN	0	-0.054	-0.054	45.479	0.001	0.001	0.000	0.000	0.000	0.000
42	D	42	ILE	0	0.030	0.021	44.780	0.002	0.002	0.000	0.000	0.000	0.000
43	D	43	PRO	0	0.018	0.008	39.307	-0.002	-0.002	0.000	0.000	0.000	0.000
44	D	44	LEU	0	-0.023	-0.019	39.658	-0.001	-0.001	0.000	0.000	0.000	0.000
45	D	45	VAL	0	0.018	0.003	38.940	0.000	0.000	0.000	0.000	0.000	0.000
46	D	46	SER	0	0.010	-0.012	40.000	0.000	0.000	0.000	0.000	0.000	0.000
47	D	47	ALA	0	0.025	-0.010	37.599	-0.002	-0.002	0.000	0.000	0.000	0.000
48	D	48	ALA	0	0.020	0.035	38.252	0.003	0.003	0.000	0.000	0.000	0.000
49	D	49	MET	0	-0.060	-0.036	37.576	-0.003	-0.003	0.000	0.000	0.000	0.000
50	D	50	ASP	-1	-0.805	-0.912	40.150	-0.040	-0.040	0.000	0.000	0.000	0.000
51	D	51	THR	0	-0.002	0.010	41.364	0.002	0.002	0.000	0.000	0.000	0.000
52	D	52	VAL	0	-0.079	-0.052	40.780	0.002	0.002	0.000	0.000	0.000	0.000
53	D	53	THR	0	0.033	0.011	42.743	0.003	0.003	0.000	0.000	0.000	0.000
54	D	54	GLU	-1	-0.813	-0.892	45.291	-0.034	-0.034	0.000	0.000	0.000	0.000
55	D	55	ALA	0	-0.003	-0.008	48.187	0.001	0.001	0.000	0.000	0.000	0.000
56	D	56	ARG	1	0.856	0.926	51.225	0.019	0.019	0.000	0.000	0.000	0.000
57	D	57	LEU	0	0.010	0.009	45.551	0.001	0.001	0.000	0.000	0.000	0.000
58	D	58	ALA	0	0.003	-0.005	47.753	0.000	0.000	0.000	0.000	0.000	0.000
59	D	59	ILE	0	-0.002	0.007	48.699	0.000	0.000	0.000	0.000	0.000	0.000
60	D	60	ALA	0	-0.009	-0.001	50.619	0.001	0.001	0.000	0.000	0.000	0.000
61	D	61	MET	0	-0.009	-0.003	43.777	0.001	0.001	0.000	0.000	0.000	0.000
62	D	62	ALA	0	-0.012	0.006	48.258	0.000	0.000	0.000	0.000	0.000	0.000
63	D	63	GLN	0	-0.018	-0.015	49.866	0.001	0.001	0.000	0.000	0.000	0.000
64	D	64	GLU	-1	-0.906	-0.961	48.806	-0.014	-0.014	0.000	0.000	0.000	0.000
65	D	65	GLY	0	0.006	0.022	48.982	0.001	0.001	0.000	0.000	0.000	0.000
66	D	66	GLY	0	0.002	0.006	45.145	-0.001	-0.001	0.000	0.000	0.000	0.000
67	D	67	ILE	0	0.011	-0.001	42.857	0.000	0.000	0.000	0.000	0.000	0.000
68	D	68	GLY	0	0.071	0.035	43.731	0.000	0.000	0.000	0.000	0.000	0.000
69	D	69	ILE	0	-0.067	-0.027	39.712	-0.001	-0.001	0.000	0.000	0.000	0.000
70	D	70	ILE	0	0.027	0.006	42.601	0.000	0.000	0.000	0.000	0.000	0.000
71	D	71	HIS	0	-0.037	-0.020	41.252	-0.006	-0.006	0.000	0.000	0.000	0.000
72	D	72	LYS	1	0.843	0.908	35.123	0.071	0.071	0.000	0.000	0.000	0.000
73	D	73	ASN	0	-0.096	-0.035	40.747	-0.003	-0.003	0.000	0.000	0.000	0.000
74	D	74	MET	0	0.012	0.014	42.300	0.003	0.003	0.000	0.000	0.000	0.000
75	D	75	GLY	0	0.037	0.021	45.014	-0.003	-0.003	0.000	0.000	0.000	0.000
76	D	76	ILE	0	0.019	0.007	45.307	0.001	0.001	0.000	0.000	0.000	0.000
77	D	77	GLU	-1	-0.778	-0.888	47.582	-0.032	-0.032	0.000	0.000	0.000	0.000
78	D	78	GLN	0	0.017	0.011	49.283	0.000	0.000	0.000	0.000	0.000	0.000
79	D	79	GLN	0	0.036	0.005	42.559	0.000	0.000	0.000	0.000	0.000	0.000
80	D	80	ALA	0	0.006	0.002	48.204	0.001	0.001	0.000	0.000	0.000	0.000
81	D	81	ALA	0	-0.028	-0.015	50.415	0.001	0.001	0.000	0.000	0.000	0.000
82	D	82	GLU	-1	-0.765	-0.870	49.360	-0.027	-0.027	0.000	0.000	0.000	0.000
83	D	83	VAL	0	0.014	0.003	47.972	0.001	0.001	0.000	0.000	0.000	0.000
84	D	84	ARG	1	0.841	0.904	50.742	0.033	0.033	0.000	0.000	0.000	0.000
85	D	85	LYS	1	0.824	0.895	54.118	0.028	0.028	0.000	0.000	0.000	0.000
86	D	86	VAL	0	-0.014	0.002	50.546	0.001	0.001	0.000	0.000	0.000	0.000
87	D	87	LYS	1	0.717	0.834	51.095	0.032	0.032	0.000	0.000	0.000	0.000
88	D	88	LYS	1	0.917	0.953	55.019	0.026	0.026	0.000	0.000	0.000	0.000
89	D	89	HIS	0	-0.012	0.018	56.892	0.001	0.001	0.000	0.000	0.000	0.000
90	D	205	THR	0	0.018	-0.007	60.203	0.000	0.000	0.000	0.000	0.000	0.000
91	D	206	TYR	0	-0.001	-0.004	55.461	0.000	0.000	0.000	0.000	0.000	0.000
92	D	207	PRO	0	0.005	0.000	56.199	-0.001	-0.001	0.000	0.000	0.000	0.000
93	D	208	LEU	0	0.011	0.007	50.503	0.000	0.000	0.000	0.000	0.000	0.000
94	D	209	ALA	0	-0.006	0.017	51.473	-0.001	-0.001	0.000	0.000	0.000	0.000
95	D	210	SER	0	-0.032	-0.027	47.763	0.000	0.000	0.000	0.000	0.000	0.000
96	D	211	LYS	1	0.892	0.927	50.565	0.020	0.020	0.000	0.000	0.000	0.000
97	D	212	ASP	-1	-0.776	-0.865	51.622	-0.028	-0.028	0.000	0.000	0.000	0.000
98	D	213	GLU	-1	-0.899	-0.960	52.460	-0.027	-0.027	0.000	0.000	0.000	0.000
99	D	214	GLN	0	-0.047	-0.018	55.214	0.001	0.001	0.000	0.000	0.000	0.000
100	D	215	GLY	0	0.003	0.012	56.511	0.001	0.001	0.000	0.000	0.000	0.000
101	D	216	ARG	1	0.855	0.925	53.708	0.029	0.029	0.000	0.000	0.000	0.000
102	D	217	LEU	0	0.001	0.010	52.450	-0.001	-0.001	0.000	0.000	0.000	0.000
103	D	218	ARG	1	0.858	0.933	47.789	0.030	0.030	0.000	0.000	0.000	0.000
104	D	219	VAL	0	-0.021	-0.014	47.268	0.001	0.001	0.000	0.000	0.000	0.000
105	D	220	GLY	0	0.052	0.019	43.560	-0.001	-0.001	0.000	0.000	0.000	0.000
106	D	221	ALA	0	-0.010	-0.005	43.068	0.002	0.002	0.000	0.000	0.000	0.000
107	D	222	ALA	0	-0.012	0.009	38.243	-0.003	-0.003	0.000	0.000	0.000	0.000
108	D	223	VAL	0	0.038	0.014	37.818	0.002	0.002	0.000	0.000	0.000	0.000
109	D	224	GLY	0	0.019	0.007	35.146	-0.003	-0.003	0.000	0.000	0.000	0.000
110	D	225	THR	0	-0.006	-0.021	31.501	0.001	0.001	0.000	0.000	0.000	0.000
111	D	226	GLY	0	0.007	0.019	34.715	-0.002	-0.002	0.000	0.000	0.000	0.000
112	D	227	ALA	0	0.032	0.011	36.526	0.001	0.001	0.000	0.000	0.000	0.000
113	D	228	ASP	-1	-0.784	-0.883	39.310	-0.059	-0.059	0.000	0.000	0.000	0.000
114	D	229	THR	0	-0.047	-0.044	37.685	0.002	0.002	0.000	0.000	0.000	0.000
115	D	230	GLY	0	-0.014	-0.014	40.505	0.002	0.002	0.000	0.000	0.000	0.000
116	D	231	GLU	-1	-0.892	-0.947	42.562	-0.044	-0.044	0.000	0.000	0.000	0.000
117	D	232	ARG	1	0.814	0.906	41.541	0.054	0.054	0.000	0.000	0.000	0.000
118	D	233	VAL	0	-0.001	-0.013	40.852	0.002	0.002	0.000	0.000	0.000	0.000
119	D	234	ALA	0	0.014	0.020	44.014	0.002	0.002	0.000	0.000	0.000	0.000
120	D	235	ALA	0	0.004	0.007	47.392	0.002	0.002	0.000	0.000	0.000	0.000
121	D	236	LEU	0	-0.013	-0.022	43.973	0.002	0.002	0.000	0.000	0.000	0.000
122	D	237	VAL	0	0.019	0.004	45.955	0.002	0.002	0.000	0.000	0.000	0.000
123	D	238	ALA	0	-0.019	0.000	48.603	0.002	0.002	0.000	0.000	0.000	0.000
124	D	239	ALA	0	-0.096	-0.045	50.719	0.002	0.002	0.000	0.000	0.000	0.000
125	D	240	GLY	0	-0.012	-0.007	51.511	0.002	0.002	0.000	0.000	0.000	0.000
126	D	241	VAL	0	-0.061	-0.022	45.606	0.001	0.001	0.000	0.000	0.000	0.000
127	D	242	ASP	-1	-0.729	-0.839	46.851	-0.033	-0.033	0.000	0.000	0.000	0.000
128	D	243	VAL	0	-0.029	-0.022	40.915	-0.001	-0.001	0.000	0.000	0.000	0.000
129	D	244	VAL	0	0.025	0.020	39.751	0.001	0.001	0.000	0.000	0.000	0.000
130	D	245	VAL	0	0.000	-0.011	36.002	-0.003	-0.003	0.000	0.000	0.000	0.000
131	D	246	VAL	0	-0.004	-0.006	33.558	0.000	0.000	0.000	0.000	0.000	0.000
132	D	247	ASP	-1	-0.827	-0.913	33.179	-0.076	-0.076	0.000	0.000	0.000	0.000
133	D	248	THR	0	-0.029	-0.022	29.403	-0.001	-0.001	0.000	0.000	0.000	0.000
134	D	249	ALA	0	0.024	0.008	26.818	-0.001	-0.001	0.000	0.000	0.000	0.000
135	D	250	HIS	0	0.014	-0.001	21.287	0.004	0.004	0.000	0.000	0.000	0.000
136	D	251	GLY	0	0.058	0.036	25.724	-0.001	-0.001	0.000	0.000	0.000	0.000
137	D	252	HIS	0	0.003	0.012	20.585	0.017	0.017	0.000	0.000	0.000	0.000
138	D	253	SER	0	-0.027	-0.033	22.977	-0.018	-0.018	0.000	0.000	0.000	0.000
139	D	254	LYS	1	0.951	0.979	25.243	0.140	0.140	0.000	0.000	0.000	0.000
140	D	255	GLY	0	0.020	0.007	27.362	0.009	0.009	0.000	0.000	0.000	0.000
141	D	256	VAL	0	0.011	0.011	28.946	0.010	0.010	0.000	0.000	0.000	0.000
142	D	257	ILE	0	0.005	0.012	25.998	0.008	0.008	0.000	0.000	0.000	0.000
143	D	258	GLU	-1	-0.867	-0.950	30.434	-0.110	-0.110	0.000	0.000	0.000	0.000
144	D	259	ARG	1	0.888	0.963	32.893	0.084	0.084	0.000	0.000	0.000	0.000
145	D	260	VAL	0	0.018	-0.001	33.119	0.006	0.006	0.000	0.000	0.000	0.000
146	D	261	ARG	1	0.932	0.960	30.473	0.110	0.110	0.000	0.000	0.000	0.000
147	D	262	TRP	0	0.004	0.008	36.196	0.004	0.004	0.000	0.000	0.000	0.000
148	D	263	VAL	0	-0.001	0.000	38.576	0.004	0.004	0.000	0.000	0.000	0.000
149	D	264	LYS	1	0.853	0.929	38.874	0.060	0.060	0.000	0.000	0.000	0.000
150	D	265	GLN	0	-0.029	-0.021	39.467	0.002	0.002	0.000	0.000	0.000	0.000
151	D	266	THR	0	-0.066	-0.033	42.103	0.003	0.003	0.000	0.000	0.000	0.000
152	D	267	PHE	0	-0.032	-0.034	43.929	0.003	0.003	0.000	0.000	0.000	0.000
153	D	268	PRO	0	0.030	0.019	44.425	-0.001	-0.001	0.000	0.000	0.000	0.000
154	D	269	ASP	-1	-0.921	-0.949	45.504	-0.039	-0.039	0.000	0.000	0.000	0.000
155	D	270	VAL	0	-0.081	-0.021	43.556	0.002	0.002	0.000	0.000	0.000	0.000
156	D	271	GLN	0	0.007	0.028	41.948	-0.002	-0.002	0.000	0.000	0.000	0.000
157	D	272	VAL	0	-0.007	-0.015	37.359	0.000	0.000	0.000	0.000	0.000	0.000
158	D	273	ILE	0	-0.005	0.001	34.908	-0.001	-0.001	0.000	0.000	0.000	0.000
159	D	274	GLY	0	0.033	0.023	32.645	-0.001	-0.001	0.000	0.000	0.000	0.000
160	D	275	GLY	0	0.002	0.007	29.738	0.001	0.001	0.000	0.000	0.000	0.000
161	D	276	ASN	0	-0.008	0.003	28.076	0.002	0.002	0.000	0.000	0.000	0.000
162	D	277	ILE	0	-0.022	-0.015	25.148	-0.015	-0.015	0.000	0.000	0.000	0.000
163	D	278	ALA	0	0.028	-0.001	21.766	0.013	0.013	0.000	0.000	0.000	0.000
164	D	279	THR	0	0.027	0.010	18.513	0.003	0.003	0.000	0.000	0.000	0.000
165	D	280	ALA	0	0.104	0.044	20.662	0.006	0.006	0.000	0.000	0.000	0.000
166	D	281	GLU	-1	-0.838	-0.911	19.959	-0.178	-0.178	0.000	0.000	0.000	0.000
167	D	282	ALA	0	-0.010	-0.004	22.042	0.006	0.006	0.000	0.000	0.000	0.000
168	D	283	ALA	0	0.011	-0.002	24.137	0.010	0.010	0.000	0.000	0.000	0.000
169	D	284	LYS	1	0.894	0.932	22.121	0.160	0.160	0.000	0.000	0.000	0.000
170	D	285	ALA	0	0.004	0.009	25.112	0.006	0.006	0.000	0.000	0.000	0.000
171	D	286	LEU	0	-0.027	-0.017	27.142	0.007	0.007	0.000	0.000	0.000	0.000
172	D	287	ALA	0	0.009	0.001	30.015	0.007	0.007	0.000	0.000	0.000	0.000
173	D	288	GLU	-1	-0.908	-0.933	29.793	-0.101	-0.101	0.000	0.000	0.000	0.000
174	D	289	ALA	0	-0.037	-0.018	31.296	0.004	0.004	0.000	0.000	0.000	0.000
175	D	290	GLY	0	0.015	0.005	33.013	0.004	0.004	0.000	0.000	0.000	0.000
176	D	291	ALA	0	-0.054	-0.022	33.615	0.005	0.005	0.000	0.000	0.000	0.000
177	D	292	ASP	-1	-0.773	-0.869	35.529	-0.054	-0.054	0.000	0.000	0.000	0.000
178	D	293	ALA	0	0.048	0.003	35.034	0.005	0.005	0.000	0.000	0.000	0.000
179	D	294	VAL	0	-0.013	0.007	29.380	-0.005	-0.005	0.000	0.000	0.000	0.000
180	D	295	LYS	1	0.785	0.872	31.419	0.077	0.077	0.000	0.000	0.000	0.000
181	D	296	VAL	0	0.002	-0.006	26.031	-0.011	-0.011	0.000	0.000	0.000	0.000
182	D	297	GLY	0	0.056	0.028	26.709	0.010	0.010	0.000	0.000	0.000	0.000
183	D	298	ILE	0	-0.001	0.004	22.577	-0.003	-0.003	0.000	0.000	0.000	0.000
184	D	299	GLY	0	0.027	0.012	23.362	-0.003	-0.003	0.000	0.000	0.000	0.000
185	D	300	PRO	0	0.025	0.030	23.712	0.005	0.005	0.000	0.000	0.000	0.000
186	D	301	GLY	0	0.018	0.005	25.987	0.010	0.010	0.000	0.000	0.000	0.000
187	D	302	SER	0	0.004	-0.018	25.255	-0.009	-0.009	0.000	0.000	0.000	0.000
188	D	303	ILE	0	0.039	0.023	25.445	-0.003	-0.003	0.000	0.000	0.000	0.000
189	D	304	CYS	0	-0.078	-0.004	25.761	-0.007	-0.007	0.000	0.000	0.000	0.000
190	D	305	THR	0	0.108	0.024	26.050	-0.001	-0.001	0.000	0.000	0.000	0.000
191	D	306	THR	0	-0.002	0.004	22.651	0.000	0.000	0.000	0.000	0.000	0.000
192	D	307	ARG	1	0.907	0.937	21.304	0.039	0.039	0.000	0.000	0.000	0.000
193	D	308	ILE	0	-0.024	0.003	21.064	-0.007	-0.007	0.000	0.000	0.000	0.000
194	D	309	VAL	0	-0.025	-0.013	22.439	-0.003	-0.003	0.000	0.000	0.000	0.000
195	D	310	ALA	0	-0.009	-0.010	20.426	-0.008	-0.008	0.000	0.000	0.000	0.000
196	D	311	GLY	0	0.012	0.028	17.613	-0.030	-0.030	0.000	0.000	0.000	0.000
197	D	312	VAL	0	-0.053	-0.024	17.055	-0.021	-0.021	0.000	0.000	0.000	0.000
198	D	313	GLY	0	-0.009	-0.029	18.693	0.029	0.029	0.000	0.000	0.000	0.000
199	D	314	VAL	0	-0.047	-0.010	18.370	-0.015	-0.015	0.000	0.000	0.000	0.000
200	D	315	PRO	0	-0.030	-0.007	19.134	0.006	0.006	0.000	0.000	0.000	0.000
201	D	316	GLN	0	0.049	0.008	22.179	-0.010	-0.010	0.000	0.000	0.000	0.000
202	D	317	ILE	0	0.006	0.022	24.645	-0.004	-0.004	0.000	0.000	0.000	0.000
203	D	318	SER	0	0.048	0.021	20.121	0.004	0.004	0.000	0.000	0.000	0.000
204	D	319	ALA	0	-0.026	-0.001	22.227	-0.010	-0.010	0.000	0.000	0.000	0.000
205	D	320	ILE	0	-0.028	-0.015	23.057	-0.007	-0.007	0.000	0.000	0.000	0.000
206	D	321	ALA	0	0.070	0.045	23.828	-0.003	-0.003	0.000	0.000	0.000	0.000
207	D	322	ASN	0	-0.072	-0.045	18.758	0.006	0.006	0.000	0.000	0.000	0.000
208	D	323	VAL	0	-0.044	-0.028	22.850	-0.008	-0.008	0.000	0.000	0.000	0.000
209	D	324	ALA	0	-0.010	-0.011	25.586	0.000	0.000	0.000	0.000	0.000	0.000
210	D	325	ALA	0	0.007	0.008	24.366	0.002	0.002	0.000	0.000	0.000	0.000
211	D	326	ALA	0	-0.077	-0.033	24.217	-0.002	-0.002	0.000	0.000	0.000	0.000
212	D	327	LEU	0	-0.023	-0.007	26.033	-0.003	-0.003	0.000	0.000	0.000	0.000
213	D	328	GLU	-1	-0.875	-0.906	29.323	-0.035	-0.035	0.000	0.000	0.000	0.000
214	D	329	GLY	0	0.003	0.003	31.254	-0.003	-0.003	0.000	0.000	0.000	0.000
215	D	330	THR	0	-0.065	-0.050	31.315	-0.001	-0.001	0.000	0.000	0.000	0.000
216	D	331	GLY	0	0.013	0.002	34.419	0.000	0.000	0.000	0.000	0.000	0.000
217	D	332	VAL	0	-0.058	-0.016	33.088	0.002	0.002	0.000	0.000	0.000	0.000
218	D	333	PRO	0	-0.013	0.006	33.699	-0.001	-0.001	0.000	0.000	0.000	0.000
219	D	334	LEU	0	-0.005	0.006	28.987	-0.006	-0.006	0.000	0.000	0.000	0.000
220	D	335	ILE	0	0.011	0.001	32.637	0.006	0.006	0.000	0.000	0.000	0.000
221	D	336	ALA	0	0.005	0.003	30.798	-0.006	-0.006	0.000	0.000	0.000	0.000
222	D	337	ASP	-1	-0.800	-0.898	30.722	-0.056	-0.056	0.000	0.000	0.000	0.000
223	D	338	GLY	0	0.057	0.010	30.351	-0.006	-0.006	0.000	0.000	0.000	0.000
224	D	339	GLY	0	-0.038	-0.040	29.550	0.001	0.001	0.000	0.000	0.000	0.000
225	D	340	ILE	0	-0.008	0.010	30.523	0.005	0.005	0.000	0.000	0.000	0.000
226	D	341	ARG	1	0.742	0.834	31.266	-0.002	-0.002	0.000	0.000	0.000	0.000
227	D	342	PHE	0	0.026	0.009	34.648	0.001	0.001	0.000	0.000	0.000	0.000
228	D	343	SER	0	0.053	0.022	37.063	-0.001	-0.001	0.000	0.000	0.000	0.000
229	D	344	GLY	0	0.035	0.016	36.944	-0.001	-0.001	0.000	0.000	0.000	0.000
230	D	345	ASP	-1	-0.759	-0.894	32.789	-0.001	-0.001	0.000	0.000	0.000	0.000
231	D	346	LEU	0	-0.009	0.011	33.574	-0.003	-0.003	0.000	0.000	0.000	0.000
232	D	347	ALA	0	0.030	0.011	35.585	-0.002	-0.002	0.000	0.000	0.000	0.000
233	D	348	LYS	1	0.824	0.907	30.698	-0.011	-0.011	0.000	0.000	0.000	0.000
234	D	349	ALA	0	0.007	-0.007	30.836	-0.001	-0.001	0.000	0.000	0.000	0.000
235	D	350	MET	0	-0.044	-0.011	31.761	-0.005	-0.005	0.000	0.000	0.000	0.000
236	D	351	VAL	0	0.032	0.023	31.726	-0.002	-0.002	0.000	0.000	0.000	0.000
237	D	352	ALA	0	-0.046	-0.014	27.691	0.001	0.001	0.000	0.000	0.000	0.000
238	D	353	GLY	0	0.077	0.034	28.582	-0.005	-0.005	0.000	0.000	0.000	0.000
239	D	354	ALA	0	-0.048	-0.022	31.075	-0.005	-0.005	0.000	0.000	0.000	0.000
240	D	355	TYR	0	0.039	0.019	32.711	0.005	0.005	0.000	0.000	0.000	0.000
241	D	356	CYS	0	-0.025	0.000	35.640	0.003	0.003	0.000	0.000	0.000	0.000
242	D	357	VAL	0	0.012	0.013	34.524	-0.004	-0.004	0.000	0.000	0.000	0.000
243	D	358	MET	0	-0.038	0.009	35.182	0.000	0.000	0.000	0.000	0.000	0.000
244	D	359	MET	0	-0.018	0.002	35.814	0.000	0.000	0.000	0.000	0.000	0.000
245	D	360	GLY	0	0.076	0.011	37.513	-0.002	-0.002	0.000	0.000	0.000	0.000
246	D	361	SER	0	0.012	0.001	36.978	0.002	0.002	0.000	0.000	0.000	0.000
247	D	362	MET	0	-0.047	-0.018	38.084	0.002	0.002	0.000	0.000	0.000	0.000
248	D	363	PHE	0	0.052	0.004	40.840	0.002	0.002	0.000	0.000	0.000	0.000
249	D	364	ALA	0	0.057	0.054	42.384	0.000	0.000	0.000	0.000	0.000	0.000
250	D	365	GLY	0	0.022	0.007	44.167	0.002	0.002	0.000	0.000	0.000	0.000
251	D	366	THR	0	-0.004	0.000	46.808	0.002	0.002	0.000	0.000	0.000	0.000
252	D	367	GLU	-1	-0.796	-0.862	49.102	-0.017	-0.017	0.000	0.000	0.000	0.000
253	D	368	GLU	-1	-0.837	-0.944	50.513	-0.018	-0.018	0.000	0.000	0.000	0.000
254	D	369	ALA	0	-0.037	0.001	46.884	-0.001	-0.001	0.000	0.000	0.000	0.000
255	D	370	PRO	0	0.007	0.013	46.693	0.001	0.001	0.000	0.000	0.000	0.000
256	D	371	GLY	0	0.007	0.007	48.971	0.000	0.000	0.000	0.000	0.000	0.000
257	D	372	GLU	-1	-0.924	-0.958	50.699	-0.018	-0.018	0.000	0.000	0.000	0.000
258	D	373	ILE	0	-0.053	-0.033	53.023	0.000	0.000	0.000	0.000	0.000	0.000
259	D	374	GLU	-1	-0.863	-0.909	53.100	-0.016	-0.016	0.000	0.000	0.000	0.000
260	D	375	LEU	0	-0.037	-0.016	54.214	0.001	0.001	0.000	0.000	0.000	0.000
261	D	376	PHE	0	0.036	0.003	50.806	0.000	0.000	0.000	0.000	0.000	0.000
262	D	377	GLN	0	-0.016	-0.023	52.264	0.000	0.000	0.000	0.000	0.000	0.000
263	D	378	GLY	0	0.007	0.008	55.093	0.001	0.001	0.000	0.000	0.000	0.000
264	D	379	ARG	1	0.923	0.973	50.700	0.004	0.004	0.000	0.000	0.000	0.000
265	D	380	SER	0	0.044	0.021	53.282	0.000	0.000	0.000	0.000	0.000	0.000
266	D	381	TYR	0	-0.026	-0.015	47.610	0.000	0.000	0.000	0.000	0.000	0.000
267	D	382	LYS	1	0.780	0.907	48.566	0.020	0.020	0.000	0.000	0.000	0.000
268	D	383	SER	0	-0.037	-0.025	48.743	-0.001	-0.001	0.000	0.000	0.000	0.000
269	D	384	TYR	0	0.009	0.000	45.762	-0.001	-0.001	0.000	0.000	0.000	0.000
270	D	423	VAL	0	-0.012	-0.016	42.955	0.000	0.000	0.000	0.000	0.000	0.000
271	D	424	PRO	0	0.002	-0.001	44.495	0.000	0.000	0.000	0.000	0.000	0.000
272	D	425	TYR	0	-0.036	-0.040	47.426	-0.001	-0.001	0.000	0.000	0.000	0.000
273	D	426	LYS	1	0.833	0.909	42.807	0.019	0.019	0.000	0.000	0.000	0.000
274	D	427	GLY	0	0.015	0.022	49.243	0.001	0.001	0.000	0.000	0.000	0.000
275	D	428	ALA	0	0.016	0.005	51.225	-0.001	-0.001	0.000	0.000	0.000	0.000
276	D	429	LEU	0	0.035	0.001	46.064	0.001	0.001	0.000	0.000	0.000	0.000
277	D	430	SER	0	0.029	0.011	48.647	0.000	0.000	0.000	0.000	0.000	0.000
278	D	431	ALA	0	-0.002	0.011	50.382	0.001	0.001	0.000	0.000	0.000	0.000
279	D	432	ILE	0	0.000	-0.004	44.138	0.001	0.001	0.000	0.000	0.000	0.000
280	D	433	VAL	0	0.009	0.004	45.501	0.000	0.000	0.000	0.000	0.000	0.000
281	D	434	HIS	0	0.027	0.017	46.290	0.000	0.000	0.000	0.000	0.000	0.000
282	D	435	GLN	0	-0.015	-0.001	44.748	0.000	0.000	0.000	0.000	0.000	0.000
283	D	436	LEU	0	-0.056	-0.043	40.226	0.001	0.001	0.000	0.000	0.000	0.000
284	D	437	MET	0	0.029	0.015	42.741	0.000	0.000	0.000	0.000	0.000	0.000
285	D	438	GLY	0	0.008	0.013	44.999	0.001	0.001	0.000	0.000	0.000	0.000
286	D	439	GLY	0	-0.025	-0.011	42.377	0.001	0.001	0.000	0.000	0.000	0.000
287	D	440	LEU	0	0.018	0.009	39.018	0.001	0.001	0.000	0.000	0.000	0.000
288	D	441	ARG	1	0.877	0.919	41.656	0.009	0.009	0.000	0.000	0.000	0.000
289	D	442	ALA	0	-0.013	-0.006	43.696	0.001	0.001	0.000	0.000	0.000	0.000
290	D	443	ALA	0	-0.010	-0.004	38.833	0.002	0.002	0.000	0.000	0.000	0.000
291	D	444	MET	0	-0.044	-0.016	40.683	0.000	0.000	0.000	0.000	0.000	0.000
292	D	445	GLY	0	0.023	0.023	42.150	0.001	0.001	0.000	0.000	0.000	0.000
293	D	446	TYR	0	-0.024	-0.011	40.940	0.001	0.001	0.000	0.000	0.000	0.000
294	D	447	THR	0	0.013	-0.007	37.404	0.002	0.002	0.000	0.000	0.000	0.000
295	D	448	GLY	0	-0.010	0.018	40.247	0.000	0.000	0.000	0.000	0.000	0.000
296	D	449	SER	0	-0.039	-0.013	39.284	0.000	0.000	0.000	0.000	0.000	0.000
297	D	450	ALA	0	0.030	0.005	42.325	-0.001	-0.001	0.000	0.000	0.000	0.000
298	D	451	ASP	-1	-0.842	-0.919	42.811	-0.014	-0.014	0.000	0.000	0.000	0.000
299	D	452	ILE	0	0.044	0.013	38.986	0.001	0.001	0.000	0.000	0.000	0.000
300	D	453	GLN	0	0.025	0.016	37.762	-0.002	-0.002	0.000	0.000	0.000	0.000
301	D	454	GLN	0	0.001	-0.003	38.187	0.002	0.002	0.000	0.000	0.000	0.000
302	D	455	MET	0	-0.043	0.002	37.126	0.002	0.002	0.000	0.000	0.000	0.000
303	D	456	ARG	1	0.828	0.912	32.409	0.034	0.034	0.000	0.000	0.000	0.000
304	D	457	THR	0	-0.067	-0.033	33.235	0.000	0.000	0.000	0.000	0.000	0.000
305	D	458	GLN	0	-0.044	-0.011	34.113	0.003	0.003	0.000	0.000	0.000	0.000
306	D	459	PRO	0	-0.001	0.007	34.928	0.003	0.003	0.000	0.000	0.000	0.000
307	D	460	GLN	0	0.017	0.012	31.313	0.001	0.001	0.000	0.000	0.000	0.000
308	D	461	PHE	0	-0.001	-0.015	28.318	0.000	0.000	0.000	0.000	0.000	0.000
309	D	462	VAL	0	0.002	0.008	28.979	0.004	0.004	0.000	0.000	0.000	0.000
310	D	463	ARG	1	0.798	0.866	19.139	-0.115	-0.115	0.000	0.000	0.000	0.000
311	D	464	ILE	0	-0.033	-0.012	26.528	0.005	0.005	0.000	0.000	0.000	0.000
312	D	465	THR	0	0.008	-0.010	24.909	0.002	0.002	0.000	0.000	0.000	0.000
313	D	466	GLY	0	0.025	0.001	25.696	-0.007	-0.007	0.000	0.000	0.000	0.000
314	D	467	ALA	0	-0.037	-0.006	27.393	-0.006	-0.006	0.000	0.000	0.000	0.000
315	D	468	GLY	0	0.006	0.014	29.805	-0.007	-0.007	0.000	0.000	0.000	0.000

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