FMO DATABASE

FMODB ID: N9LVQ

Calculation Name: 4AVF-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AVF

Chain ID: B

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	316
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4248060.632605
FMO2-HF: Nuclear repulsion	4131935.704736
FMO2-HF: Total energy	-116124.927869
FMO2-MP2: Total energy	-116460.29639

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(B:1:MET)

Summations of interaction energy for fragment #1(B: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.
1.711	3.79	-0.01	-0.959	-1.111	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.076 / q_NPA : 0.034

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	B	3	ARG	1	0.956	0.981	3.879	1.119	3.198	-0.010	-0.959	-1.111	0.004
4	B	4	ILE	0	0.011	0.002	6.002	0.554	0.554	0.000	0.000	0.000	0.000
5	B	5	SER	0	-0.009	-0.003	8.115	0.003	0.003	0.000	0.000	0.000	0.000
6	B	6	GLN	0	-0.010	-0.006	10.910	0.091	0.091	0.000	0.000	0.000	0.000
7	B	7	GLU	-1	-0.818	-0.867	12.691	-0.445	-0.445	0.000	0.000	0.000	0.000
8	B	8	ALA	0	-0.029	-0.023	14.526	0.019	0.019	0.000	0.000	0.000	0.000
9	B	9	LEU	0	0.025	0.025	17.798	0.016	0.016	0.000	0.000	0.000	0.000
10	B	10	THR	0	-0.033	-0.042	21.286	0.009	0.009	0.000	0.000	0.000	0.000
11	B	11	PHE	0	0.023	-0.004	24.284	0.000	0.000	0.000	0.000	0.000	0.000
12	B	12	ASP	-1	-0.778	-0.855	27.022	-0.137	-0.137	0.000	0.000	0.000	0.000
13	B	13	ASP	-1	-0.774	-0.863	21.688	-0.263	-0.263	0.000	0.000	0.000	0.000
14	B	14	VAL	0	-0.041	-0.017	24.828	-0.003	-0.003	0.000	0.000	0.000	0.000
15	B	15	LEU	0	-0.004	0.002	27.509	0.012	0.012	0.000	0.000	0.000	0.000
16	B	16	LEU	0	-0.005	-0.004	30.748	-0.009	-0.009	0.000	0.000	0.000	0.000
17	B	17	ILE	0	-0.016	-0.008	30.502	0.007	0.007	0.000	0.000	0.000	0.000
18	B	18	PRO	0	-0.038	-0.025	34.483	0.001	0.001	0.000	0.000	0.000	0.000
19	B	19	GLY	0	0.033	0.016	37.925	-0.004	-0.004	0.000	0.000	0.000	0.000
20	B	20	TYR	0	-0.112	-0.075	40.074	0.004	0.004	0.000	0.000	0.000	0.000
21	B	21	SER	0	-0.001	-0.027	43.396	-0.002	-0.002	0.000	0.000	0.000	0.000
22	B	22	GLU	-1	-0.871	-0.900	45.589	-0.069	-0.069	0.000	0.000	0.000	0.000
23	B	23	VAL	0	-0.029	-0.013	47.447	0.003	0.003	0.000	0.000	0.000	0.000
24	B	24	LEU	0	0.014	0.013	47.762	-0.002	-0.002	0.000	0.000	0.000	0.000
25	B	25	PRO	0	0.068	0.021	46.311	0.000	0.000	0.000	0.000	0.000	0.000
26	B	26	LYS	1	0.785	0.875	47.776	0.058	0.058	0.000	0.000	0.000	0.000
27	B	27	ASP	-1	-0.800	-0.882	50.240	-0.061	-0.061	0.000	0.000	0.000	0.000
28	B	28	VAL	0	-0.016	0.022	44.677	0.000	0.000	0.000	0.000	0.000	0.000
29	B	29	SER	0	-0.007	-0.010	46.263	0.002	0.002	0.000	0.000	0.000	0.000
30	B	30	LEU	0	0.009	-0.027	43.369	-0.004	-0.004	0.000	0.000	0.000	0.000
31	B	31	LYS	1	0.883	0.947	44.152	0.074	0.074	0.000	0.000	0.000	0.000
32	B	32	THR	0	-0.019	-0.027	39.572	-0.005	-0.005	0.000	0.000	0.000	0.000
33	B	33	ARG	1	0.824	0.902	40.449	0.098	0.098	0.000	0.000	0.000	0.000
34	B	34	LEU	0	-0.001	0.007	39.574	-0.006	-0.006	0.000	0.000	0.000	0.000
35	B	35	THR	0	-0.018	-0.064	38.742	-0.005	-0.005	0.000	0.000	0.000	0.000
36	B	36	ARG	1	0.855	0.928	35.901	0.126	0.126	0.000	0.000	0.000	0.000
37	B	37	GLY	0	0.014	0.011	41.226	0.002	0.002	0.000	0.000	0.000	0.000
38	B	38	ILE	0	-0.031	-0.001	43.615	0.005	0.005	0.000	0.000	0.000	0.000
39	B	39	GLU	-1	-0.827	-0.898	43.651	-0.085	-0.085	0.000	0.000	0.000	0.000
40	B	40	LEU	0	-0.058	-0.019	41.976	0.002	0.002	0.000	0.000	0.000	0.000
41	B	41	ASN	0	-0.037	-0.047	45.769	-0.002	-0.002	0.000	0.000	0.000	0.000
42	B	42	ILE	0	0.031	0.023	44.857	0.000	0.000	0.000	0.000	0.000	0.000
43	B	43	PRO	0	0.022	0.014	39.322	-0.001	-0.001	0.000	0.000	0.000	0.000
44	B	44	LEU	0	-0.039	-0.025	39.575	-0.006	-0.006	0.000	0.000	0.000	0.000
45	B	45	VAL	0	0.031	0.006	39.107	0.003	0.003	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.011	-0.007	40.283	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	47	ALA	0	0.030	-0.009	37.874	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	48	ALA	0	0.035	0.045	38.702	0.006	0.006	0.000	0.000	0.000	0.000
49	B	49	MET	0	-0.047	-0.031	37.828	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	50	ASP	-1	-0.785	-0.892	41.027	-0.066	-0.066	0.000	0.000	0.000	0.000
51	B	51	THR	0	-0.003	-0.008	41.680	0.002	0.002	0.000	0.000	0.000	0.000
52	B	52	VAL	0	-0.082	-0.040	40.983	0.001	0.001	0.000	0.000	0.000	0.000
53	B	53	THR	0	0.036	0.008	42.913	0.003	0.003	0.000	0.000	0.000	0.000
54	B	54	GLU	-1	-0.805	-0.885	45.569	-0.058	-0.058	0.000	0.000	0.000	0.000
55	B	55	ALA	0	0.004	-0.007	48.835	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	56	ARG	1	0.829	0.916	51.704	0.048	0.048	0.000	0.000	0.000	0.000
57	B	57	LEU	0	0.022	0.017	45.619	0.000	0.000	0.000	0.000	0.000	0.000
58	B	58	ALA	0	-0.006	-0.010	47.836	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.007	0.003	48.794	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	60	ALA	0	0.025	0.022	50.537	0.000	0.000	0.000	0.000	0.000	0.000
61	B	61	MET	0	-0.021	-0.012	43.799	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	62	ALA	0	-0.013	0.010	48.191	-0.002	-0.002	0.000	0.000	0.000	0.000
63	B	63	GLN	0	-0.040	-0.035	49.901	0.000	0.000	0.000	0.000	0.000	0.000
64	B	64	GLU	-1	-0.875	-0.958	48.989	-0.064	-0.064	0.000	0.000	0.000	0.000
65	B	65	GLY	0	-0.002	0.016	49.177	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	66	GLY	0	0.010	0.013	45.189	-0.004	-0.004	0.000	0.000	0.000	0.000
67	B	67	ILE	0	0.010	-0.001	43.071	0.003	0.003	0.000	0.000	0.000	0.000
68	B	68	GLY	0	0.050	0.020	44.099	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	69	ILE	0	-0.057	-0.022	40.033	0.001	0.001	0.000	0.000	0.000	0.000
70	B	70	ILE	0	0.020	-0.006	42.989	0.000	0.000	0.000	0.000	0.000	0.000
71	B	71	HIS	0	-0.053	-0.038	42.268	-0.006	-0.006	0.000	0.000	0.000	0.000
72	B	72	LYS	1	0.818	0.882	36.036	0.104	0.104	0.000	0.000	0.000	0.000
73	B	73	ASN	0	-0.087	-0.026	42.324	0.002	0.002	0.000	0.000	0.000	0.000
74	B	74	MET	0	-0.005	0.003	43.722	0.004	0.004	0.000	0.000	0.000	0.000
75	B	75	GLY	0	0.048	0.023	46.273	-0.002	-0.002	0.000	0.000	0.000	0.000
76	B	76	ILE	0	0.012	0.003	46.511	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	77	GLU	-1	-0.777	-0.887	49.081	-0.047	-0.047	0.000	0.000	0.000	0.000
78	B	78	GLN	0	0.017	0.013	50.485	0.000	0.000	0.000	0.000	0.000	0.000
79	B	79	GLN	0	0.044	0.007	43.351	0.001	0.001	0.000	0.000	0.000	0.000
80	B	80	ALA	0	-0.005	0.001	49.138	-0.001	-0.001	0.000	0.000	0.000	0.000
81	B	81	ALA	0	-0.015	-0.010	51.403	0.000	0.000	0.000	0.000	0.000	0.000
82	B	82	GLU	-1	-0.784	-0.880	50.252	-0.052	-0.052	0.000	0.000	0.000	0.000
83	B	83	VAL	0	0.006	-0.001	48.599	0.000	0.000	0.000	0.000	0.000	0.000
84	B	84	ARG	1	0.851	0.914	51.398	0.049	0.049	0.000	0.000	0.000	0.000
85	B	85	LYS	1	0.811	0.895	54.650	0.050	0.050	0.000	0.000	0.000	0.000
86	B	86	VAL	0	0.003	0.004	50.802	0.001	0.001	0.000	0.000	0.000	0.000
87	B	87	LYS	1	0.732	0.839	51.281	0.063	0.063	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.918	0.952	55.070	0.045	0.045	0.000	0.000	0.000	0.000
89	B	89	HIS	0	-0.014	0.018	56.916	0.002	0.002	0.000	0.000	0.000	0.000
90	B	205	THR	0	0.016	0.007	60.828	0.000	0.000	0.000	0.000	0.000	0.000
91	B	206	TYR	0	0.005	-0.019	55.422	0.000	0.000	0.000	0.000	0.000	0.000
92	B	207	PRO	0	0.012	0.006	56.140	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	208	LEU	0	0.024	0.017	50.311	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	209	ALA	0	-0.019	0.010	51.510	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	210	SER	0	-0.020	-0.020	47.805	0.001	0.001	0.000	0.000	0.000	0.000
96	B	211	LYS	1	0.890	0.937	50.687	0.055	0.055	0.000	0.000	0.000	0.000
97	B	212	ASP	-1	-0.765	-0.851	51.854	-0.061	-0.061	0.000	0.000	0.000	0.000
98	B	213	GLU	-1	-0.844	-0.928	52.748	-0.062	-0.062	0.000	0.000	0.000	0.000
99	B	214	GLN	0	-0.064	-0.028	55.767	0.001	0.001	0.000	0.000	0.000	0.000
100	B	215	GLY	0	0.000	0.007	57.036	0.002	0.002	0.000	0.000	0.000	0.000
101	B	216	ARG	1	0.834	0.910	53.701	0.057	0.057	0.000	0.000	0.000	0.000
102	B	217	LEU	0	0.001	0.005	52.537	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	218	ARG	1	0.836	0.923	48.015	0.070	0.070	0.000	0.000	0.000	0.000
104	B	219	VAL	0	-0.021	-0.023	47.695	0.000	0.000	0.000	0.000	0.000	0.000
105	B	220	GLY	0	0.057	0.015	43.905	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	221	ALA	0	-0.015	-0.001	43.620	0.003	0.003	0.000	0.000	0.000	0.000
107	B	222	ALA	0	-0.002	0.013	38.859	-0.004	-0.004	0.000	0.000	0.000	0.000
108	B	223	VAL	0	0.026	0.011	38.576	0.006	0.006	0.000	0.000	0.000	0.000
109	B	224	GLY	0	0.042	0.026	36.271	-0.006	-0.006	0.000	0.000	0.000	0.000
110	B	225	THR	0	0.011	-0.012	33.034	0.001	0.001	0.000	0.000	0.000	0.000
111	B	226	GLY	0	0.031	0.023	36.258	0.002	0.002	0.000	0.000	0.000	0.000
112	B	227	ALA	0	0.033	0.018	38.159	0.000	0.000	0.000	0.000	0.000	0.000
113	B	228	ASP	-1	-0.774	-0.875	41.365	-0.066	-0.066	0.000	0.000	0.000	0.000
114	B	229	THR	0	-0.043	-0.041	39.116	0.000	0.000	0.000	0.000	0.000	0.000
115	B	230	GLY	0	-0.023	-0.009	42.127	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	231	GLU	-1	-0.890	-0.947	44.153	-0.050	-0.050	0.000	0.000	0.000	0.000
117	B	232	ARG	1	0.782	0.875	42.808	0.067	0.067	0.000	0.000	0.000	0.000
118	B	233	VAL	0	0.012	-0.002	41.965	0.000	0.000	0.000	0.000	0.000	0.000
119	B	234	ALA	0	0.025	0.025	45.247	0.001	0.001	0.000	0.000	0.000	0.000
120	B	235	ALA	0	0.003	-0.001	48.560	0.002	0.002	0.000	0.000	0.000	0.000
121	B	236	LEU	0	-0.005	-0.011	44.959	0.001	0.001	0.000	0.000	0.000	0.000
122	B	237	VAL	0	0.002	-0.001	46.860	0.000	0.000	0.000	0.000	0.000	0.000
123	B	238	ALA	0	-0.019	-0.002	49.492	0.001	0.001	0.000	0.000	0.000	0.000
124	B	239	ALA	0	-0.100	-0.046	51.295	0.002	0.002	0.000	0.000	0.000	0.000
125	B	240	GLY	0	-0.008	0.000	52.010	0.001	0.001	0.000	0.000	0.000	0.000
126	B	241	VAL	0	-0.063	-0.029	46.081	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	242	ASP	-1	-0.736	-0.833	47.080	-0.069	-0.069	0.000	0.000	0.000	0.000
128	B	243	VAL	0	-0.023	-0.014	41.063	-0.003	-0.003	0.000	0.000	0.000	0.000
129	B	244	VAL	0	0.020	0.016	40.199	0.002	0.002	0.000	0.000	0.000	0.000
130	B	245	VAL	0	0.000	-0.009	36.189	-0.005	-0.005	0.000	0.000	0.000	0.000
131	B	246	VAL	0	0.005	0.002	34.244	0.004	0.004	0.000	0.000	0.000	0.000
132	B	247	ASP	-1	-0.823	-0.892	33.706	-0.129	-0.129	0.000	0.000	0.000	0.000
133	B	248	THR	0	-0.017	-0.024	30.219	0.005	0.005	0.000	0.000	0.000	0.000
134	B	249	ALA	0	0.022	0.004	27.705	-0.006	-0.006	0.000	0.000	0.000	0.000
135	B	250	HIS	0	0.004	-0.001	21.827	-0.014	-0.014	0.000	0.000	0.000	0.000
136	B	251	GLY	0	0.045	0.030	26.496	0.008	0.008	0.000	0.000	0.000	0.000
137	B	252	HIS	0	-0.035	-0.027	20.877	0.030	0.030	0.000	0.000	0.000	0.000
138	B	253	SER	0	-0.015	-0.025	24.013	-0.007	-0.007	0.000	0.000	0.000	0.000
139	B	254	LYS	1	0.932	0.973	26.486	0.121	0.121	0.000	0.000	0.000	0.000
140	B	255	GLY	0	0.030	0.015	28.722	0.006	0.006	0.000	0.000	0.000	0.000
141	B	256	VAL	0	-0.007	-0.002	29.858	0.009	0.009	0.000	0.000	0.000	0.000
142	B	257	ILE	0	0.010	0.010	26.387	0.006	0.006	0.000	0.000	0.000	0.000
143	B	258	GLU	-1	-0.858	-0.944	31.018	-0.106	-0.106	0.000	0.000	0.000	0.000
144	B	259	ARG	1	0.844	0.944	33.859	0.093	0.093	0.000	0.000	0.000	0.000
145	B	260	VAL	0	0.018	-0.006	33.497	0.006	0.006	0.000	0.000	0.000	0.000
146	B	261	ARG	1	0.965	0.991	31.566	0.131	0.131	0.000	0.000	0.000	0.000
147	B	262	TRP	0	0.000	0.000	36.842	0.004	0.004	0.000	0.000	0.000	0.000
148	B	263	VAL	0	-0.010	-0.003	39.287	0.005	0.005	0.000	0.000	0.000	0.000
149	B	264	LYS	1	0.833	0.918	39.383	0.098	0.098	0.000	0.000	0.000	0.000
150	B	265	GLN	0	-0.013	-0.026	39.240	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	266	THR	0	-0.076	-0.031	42.704	0.005	0.005	0.000	0.000	0.000	0.000
152	B	267	PHE	0	-0.019	-0.027	44.579	0.004	0.004	0.000	0.000	0.000	0.000
153	B	268	PRO	0	0.035	0.029	44.516	-0.003	-0.003	0.000	0.000	0.000	0.000
154	B	269	ASP	-1	-0.925	-0.964	45.334	-0.068	-0.068	0.000	0.000	0.000	0.000
155	B	270	VAL	0	-0.052	-0.012	44.490	0.000	0.000	0.000	0.000	0.000	0.000
156	B	271	GLN	0	-0.001	0.027	41.916	-0.007	-0.007	0.000	0.000	0.000	0.000
157	B	272	VAL	0	-0.019	-0.012	37.431	0.001	0.001	0.000	0.000	0.000	0.000
158	B	273	ILE	0	0.002	0.004	34.825	-0.005	-0.005	0.000	0.000	0.000	0.000
159	B	274	GLY	0	0.034	0.021	32.594	0.005	0.005	0.000	0.000	0.000	0.000
160	B	275	GLY	0	-0.004	0.001	29.857	-0.008	-0.008	0.000	0.000	0.000	0.000
161	B	276	ASN	0	-0.019	-0.007	28.176	0.015	0.015	0.000	0.000	0.000	0.000
162	B	277	ILE	0	-0.010	-0.010	25.257	-0.010	-0.010	0.000	0.000	0.000	0.000
163	B	278	ALA	0	0.016	-0.007	22.007	0.009	0.009	0.000	0.000	0.000	0.000
164	B	279	THR	0	0.045	0.016	18.725	-0.016	-0.016	0.000	0.000	0.000	0.000
165	B	280	ALA	0	0.094	0.034	20.925	0.025	0.025	0.000	0.000	0.000	0.000
166	B	281	GLU	-1	-0.887	-0.930	18.654	-0.359	-0.359	0.000	0.000	0.000	0.000
167	B	282	ALA	0	0.015	0.008	22.065	0.026	0.026	0.000	0.000	0.000	0.000
168	B	283	ALA	0	0.008	0.000	24.268	0.023	0.023	0.000	0.000	0.000	0.000
169	B	284	LYS	1	0.968	0.996	24.657	0.259	0.259	0.000	0.000	0.000	0.000
170	B	285	ALA	0	0.002	0.009	25.279	0.015	0.015	0.000	0.000	0.000	0.000
171	B	286	LEU	0	-0.023	-0.015	27.293	0.016	0.016	0.000	0.000	0.000	0.000
172	B	287	ALA	0	-0.010	-0.007	30.017	0.013	0.013	0.000	0.000	0.000	0.000
173	B	288	GLU	-1	-0.898	-0.944	29.849	-0.130	-0.130	0.000	0.000	0.000	0.000
174	B	289	ALA	0	-0.085	-0.029	31.724	0.009	0.009	0.000	0.000	0.000	0.000
175	B	290	GLY	0	0.014	0.005	33.353	0.009	0.009	0.000	0.000	0.000	0.000
176	B	291	ALA	0	-0.036	-0.013	33.787	0.006	0.006	0.000	0.000	0.000	0.000
177	B	292	ASP	-1	-0.763	-0.871	35.738	-0.101	-0.101	0.000	0.000	0.000	0.000
178	B	293	ALA	0	0.024	0.001	35.274	0.001	0.001	0.000	0.000	0.000	0.000
179	B	294	VAL	0	-0.006	0.001	29.762	-0.002	-0.002	0.000	0.000	0.000	0.000
180	B	295	LYS	1	0.794	0.878	31.546	0.140	0.140	0.000	0.000	0.000	0.000
181	B	296	VAL	0	-0.009	-0.010	26.374	-0.010	-0.010	0.000	0.000	0.000	0.000
182	B	297	GLY	0	0.072	0.029	26.697	0.008	0.008	0.000	0.000	0.000	0.000
183	B	298	ILE	0	-0.004	0.019	22.608	0.013	0.013	0.000	0.000	0.000	0.000
184	B	299	GLY	0	0.044	0.021	23.479	-0.018	-0.018	0.000	0.000	0.000	0.000
185	B	300	PRO	0	-0.018	0.019	23.837	-0.013	-0.013	0.000	0.000	0.000	0.000
186	B	301	GLY	0	0.037	-0.023	25.028	0.016	0.016	0.000	0.000	0.000	0.000
187	B	302	SER	0	-0.016	-0.020	24.312	-0.010	-0.010	0.000	0.000	0.000	0.000
188	B	303	ILE	0	0.039	0.020	24.682	-0.002	-0.002	0.000	0.000	0.000	0.000
189	B	304	CYS	0	-0.047	0.009	25.917	0.013	0.013	0.000	0.000	0.000	0.000
190	B	305	THR	0	0.089	0.025	25.810	-0.009	-0.009	0.000	0.000	0.000	0.000
191	B	306	THR	0	-0.009	0.001	22.990	0.007	0.007	0.000	0.000	0.000	0.000
192	B	307	ARG	1	0.876	0.947	21.034	0.232	0.232	0.000	0.000	0.000	0.000
193	B	308	ILE	0	-0.015	-0.008	21.554	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	309	VAL	0	-0.012	-0.004	23.634	0.012	0.012	0.000	0.000	0.000	0.000
195	B	310	ALA	0	-0.015	-0.007	21.433	0.008	0.008	0.000	0.000	0.000	0.000
196	B	311	GLY	0	0.010	0.026	18.015	-0.023	-0.023	0.000	0.000	0.000	0.000
197	B	312	VAL	0	-0.031	-0.019	17.447	-0.049	-0.049	0.000	0.000	0.000	0.000
198	B	313	GLY	0	-0.010	-0.030	19.103	0.041	0.041	0.000	0.000	0.000	0.000
199	B	314	VAL	0	-0.037	-0.005	18.729	-0.041	-0.041	0.000	0.000	0.000	0.000
200	B	315	PRO	0	-0.058	-0.028	18.827	0.036	0.036	0.000	0.000	0.000	0.000
201	B	316	GLN	0	0.053	0.012	21.753	-0.027	-0.027	0.000	0.000	0.000	0.000
202	B	317	ILE	0	0.000	0.020	24.432	0.004	0.004	0.000	0.000	0.000	0.000
203	B	318	SER	0	0.048	0.019	19.943	-0.003	-0.003	0.000	0.000	0.000	0.000
204	B	319	ALA	0	-0.033	-0.001	22.043	-0.009	-0.009	0.000	0.000	0.000	0.000
205	B	320	ILE	0	-0.033	-0.018	23.316	0.004	0.004	0.000	0.000	0.000	0.000
206	B	321	ALA	0	0.075	0.047	23.712	0.004	0.004	0.000	0.000	0.000	0.000
207	B	322	ASN	0	-0.067	-0.046	18.726	0.008	0.008	0.000	0.000	0.000	0.000
208	B	323	VAL	0	-0.036	-0.022	22.985	0.002	0.002	0.000	0.000	0.000	0.000
209	B	324	ALA	0	0.007	-0.002	26.017	0.012	0.012	0.000	0.000	0.000	0.000
210	B	325	ALA	0	0.043	0.019	24.416	0.011	0.011	0.000	0.000	0.000	0.000
211	B	326	ALA	0	-0.110	-0.039	24.593	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	327	LEU	0	-0.014	-0.024	26.431	0.009	0.009	0.000	0.000	0.000	0.000
213	B	328	GLU	-1	-0.898	-0.920	29.769	-0.166	-0.166	0.000	0.000	0.000	0.000
214	B	329	GLY	0	0.000	0.006	31.545	-0.002	-0.002	0.000	0.000	0.000	0.000
215	B	330	THR	0	-0.072	-0.057	31.021	0.009	0.009	0.000	0.000	0.000	0.000
216	B	331	GLY	0	0.039	0.018	34.272	0.007	0.007	0.000	0.000	0.000	0.000
217	B	332	VAL	0	-0.035	-0.009	32.907	0.007	0.007	0.000	0.000	0.000	0.000
218	B	333	PRO	0	-0.014	-0.005	34.111	-0.008	-0.008	0.000	0.000	0.000	0.000
219	B	334	LEU	0	-0.009	0.010	29.301	-0.004	-0.004	0.000	0.000	0.000	0.000
220	B	335	ILE	0	-0.001	0.002	33.063	0.004	0.004	0.000	0.000	0.000	0.000
221	B	336	ALA	0	0.025	0.016	30.803	-0.009	-0.009	0.000	0.000	0.000	0.000
222	B	337	ASP	-1	-0.793	-0.899	30.604	-0.126	-0.126	0.000	0.000	0.000	0.000
223	B	338	GLY	0	0.062	0.024	30.152	-0.010	-0.010	0.000	0.000	0.000	0.000
224	B	339	GLY	0	-0.002	-0.012	29.031	-0.007	-0.007	0.000	0.000	0.000	0.000
225	B	340	ILE	0	-0.033	-0.017	29.891	0.002	0.002	0.000	0.000	0.000	0.000
226	B	341	ARG	1	0.741	0.841	30.708	0.137	0.137	0.000	0.000	0.000	0.000
227	B	342	PHE	0	-0.003	-0.001	33.699	0.008	0.008	0.000	0.000	0.000	0.000
228	B	343	SER	0	0.032	0.007	36.781	-0.007	-0.007	0.000	0.000	0.000	0.000
229	B	344	GLY	0	0.050	0.026	36.543	-0.002	-0.002	0.000	0.000	0.000	0.000
230	B	345	ASP	-1	-0.758	-0.886	32.585	-0.141	-0.141	0.000	0.000	0.000	0.000
231	B	346	LEU	0	-0.002	0.003	33.191	-0.009	-0.009	0.000	0.000	0.000	0.000
232	B	347	ALA	0	0.026	0.011	35.240	-0.004	-0.004	0.000	0.000	0.000	0.000
233	B	348	LYS	1	0.817	0.895	30.149	0.144	0.144	0.000	0.000	0.000	0.000
234	B	349	ALA	0	0.002	-0.006	30.743	-0.010	-0.010	0.000	0.000	0.000	0.000
235	B	350	MET	0	-0.049	-0.020	31.764	-0.006	-0.006	0.000	0.000	0.000	0.000
236	B	351	VAL	0	0.057	0.031	30.974	-0.003	-0.003	0.000	0.000	0.000	0.000
237	B	352	ALA	0	-0.056	-0.019	27.566	-0.009	-0.009	0.000	0.000	0.000	0.000
238	B	353	GLY	0	0.074	0.034	28.414	-0.014	-0.014	0.000	0.000	0.000	0.000
239	B	354	ALA	0	-0.039	-0.012	31.087	0.004	0.004	0.000	0.000	0.000	0.000
240	B	355	TYR	0	-0.008	0.003	32.857	0.008	0.008	0.000	0.000	0.000	0.000
241	B	356	CYS	0	-0.020	0.012	35.947	0.009	0.009	0.000	0.000	0.000	0.000
242	B	357	VAL	0	0.002	-0.004	34.302	-0.010	-0.010	0.000	0.000	0.000	0.000
243	B	358	MET	0	-0.028	0.016	35.282	0.007	0.007	0.000	0.000	0.000	0.000
244	B	359	MET	0	-0.019	0.002	35.891	-0.006	-0.006	0.000	0.000	0.000	0.000
245	B	360	GLY	0	0.084	0.014	37.644	0.004	0.004	0.000	0.000	0.000	0.000
246	B	361	SER	0	0.000	-0.006	36.762	0.004	0.004	0.000	0.000	0.000	0.000
247	B	362	MET	0	-0.024	-0.006	37.725	0.005	0.005	0.000	0.000	0.000	0.000
248	B	363	PHE	0	0.070	0.013	40.680	0.003	0.003	0.000	0.000	0.000	0.000
249	B	364	ALA	0	0.040	0.037	42.245	0.004	0.004	0.000	0.000	0.000	0.000
250	B	365	GLY	0	0.019	0.005	44.030	0.000	0.000	0.000	0.000	0.000	0.000
251	B	366	THR	0	0.013	0.010	46.758	0.003	0.003	0.000	0.000	0.000	0.000
252	B	367	GLU	-1	-0.807	-0.859	48.986	-0.045	-0.045	0.000	0.000	0.000	0.000
253	B	368	GLU	-1	-0.819	-0.935	50.487	-0.056	-0.056	0.000	0.000	0.000	0.000
254	B	369	ALA	0	-0.025	0.002	47.099	0.000	0.000	0.000	0.000	0.000	0.000
255	B	370	PRO	0	-0.010	0.001	47.019	0.003	0.003	0.000	0.000	0.000	0.000
256	B	371	GLY	0	0.030	0.032	49.000	-0.001	-0.001	0.000	0.000	0.000	0.000
257	B	372	GLU	-1	-0.952	-0.974	51.059	-0.039	-0.039	0.000	0.000	0.000	0.000
258	B	373	ILE	0	-0.021	-0.019	53.318	-0.001	-0.001	0.000	0.000	0.000	0.000
259	B	374	GLU	-1	-0.843	-0.897	52.742	-0.037	-0.037	0.000	0.000	0.000	0.000
260	B	375	LEU	0	-0.026	-0.013	54.623	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	376	PHE	0	0.027	0.007	50.584	0.002	0.002	0.000	0.000	0.000	0.000
262	B	377	GLN	0	0.000	-0.006	51.721	-0.003	-0.003	0.000	0.000	0.000	0.000
263	B	378	GLY	0	0.025	0.017	55.114	0.000	0.000	0.000	0.000	0.000	0.000
264	B	379	ARG	1	0.869	0.933	50.096	0.038	0.038	0.000	0.000	0.000	0.000
265	B	380	SER	0	0.051	0.024	53.463	0.001	0.001	0.000	0.000	0.000	0.000
266	B	381	TYR	0	-0.006	-0.003	47.406	-0.002	-0.002	0.000	0.000	0.000	0.000
267	B	382	LYS	1	0.780	0.905	49.177	0.053	0.053	0.000	0.000	0.000	0.000
268	B	383	SER	0	0.006	-0.021	49.170	-0.002	-0.002	0.000	0.000	0.000	0.000
269	B	384	TYR	0	-0.002	-0.007	47.016	-0.002	-0.002	0.000	0.000	0.000	0.000
270	B	422	ARG	1	0.867	0.930	42.737	0.059	0.059	0.000	0.000	0.000	0.000
271	B	423	VAL	0	-0.047	-0.006	43.655	-0.002	-0.002	0.000	0.000	0.000	0.000
272	B	424	PRO	0	0.004	-0.011	44.452	0.002	0.002	0.000	0.000	0.000	0.000
273	B	425	TYR	0	-0.052	-0.047	47.214	-0.003	-0.003	0.000	0.000	0.000	0.000
274	B	426	LYS	1	0.830	0.909	42.728	0.071	0.071	0.000	0.000	0.000	0.000
275	B	427	GLY	0	0.012	0.020	49.041	0.000	0.000	0.000	0.000	0.000	0.000
276	B	428	ALA	0	0.013	0.003	51.028	-0.002	-0.002	0.000	0.000	0.000	0.000
277	B	429	LEU	0	0.029	-0.005	45.820	-0.001	-0.001	0.000	0.000	0.000	0.000
278	B	430	SER	0	0.046	0.029	48.280	-0.003	-0.003	0.000	0.000	0.000	0.000
279	B	431	ALA	0	-0.011	0.005	49.876	-0.002	-0.002	0.000	0.000	0.000	0.000
280	B	432	ILE	0	-0.023	-0.015	43.720	-0.002	-0.002	0.000	0.000	0.000	0.000
281	B	433	VAL	0	0.016	0.009	45.046	-0.004	-0.004	0.000	0.000	0.000	0.000
282	B	434	HIS	0	0.043	0.021	45.855	-0.004	-0.004	0.000	0.000	0.000	0.000
283	B	435	GLN	0	0.008	0.020	43.359	-0.005	-0.005	0.000	0.000	0.000	0.000
284	B	436	LEU	0	-0.036	-0.036	39.778	-0.004	-0.004	0.000	0.000	0.000	0.000
285	B	437	MET	0	0.032	0.018	42.326	-0.005	-0.005	0.000	0.000	0.000	0.000
286	B	438	GLY	0	-0.008	0.004	44.794	-0.001	-0.001	0.000	0.000	0.000	0.000
287	B	439	GLY	0	0.008	0.000	41.818	0.000	0.000	0.000	0.000	0.000	0.000
288	B	440	LEU	0	0.000	0.001	38.615	-0.004	-0.004	0.000	0.000	0.000	0.000
289	B	441	ARG	1	0.866	0.917	41.144	0.074	0.074	0.000	0.000	0.000	0.000
290	B	442	ALA	0	-0.016	-0.005	43.107	0.001	0.001	0.000	0.000	0.000	0.000
291	B	443	ALA	0	-0.017	-0.009	38.202	-0.001	-0.001	0.000	0.000	0.000	0.000
292	B	444	MET	0	-0.035	-0.023	40.125	-0.002	-0.002	0.000	0.000	0.000	0.000
293	B	445	GLY	0	0.021	0.021	41.433	0.000	0.000	0.000	0.000	0.000	0.000
294	B	446	TYR	0	-0.022	-0.011	40.278	0.002	0.002	0.000	0.000	0.000	0.000
295	B	447	THR	0	0.000	-0.018	36.677	-0.001	-0.001	0.000	0.000	0.000	0.000
296	B	448	GLY	0	0.015	0.029	39.509	-0.002	-0.002	0.000	0.000	0.000	0.000
297	B	449	SER	0	-0.050	-0.028	38.771	0.000	0.000	0.000	0.000	0.000	0.000
298	B	450	ALA	0	0.047	0.021	41.710	0.002	0.002	0.000	0.000	0.000	0.000
299	B	451	ASP	-1	-0.842	-0.905	42.444	-0.095	-0.095	0.000	0.000	0.000	0.000
300	B	452	ILE	0	0.062	0.020	38.859	-0.005	-0.005	0.000	0.000	0.000	0.000
301	B	453	GLN	0	0.003	0.007	37.046	-0.010	-0.010	0.000	0.000	0.000	0.000
302	B	454	GLN	0	-0.008	-0.018	37.895	-0.007	-0.007	0.000	0.000	0.000	0.000
303	B	455	MET	0	-0.029	0.012	36.574	-0.005	-0.005	0.000	0.000	0.000	0.000
304	B	456	ARG	1	0.804	0.901	32.975	0.143	0.143	0.000	0.000	0.000	0.000
305	B	457	THR	0	-0.069	-0.038	33.101	-0.007	-0.007	0.000	0.000	0.000	0.000
306	B	458	GLN	0	-0.029	0.001	34.008	0.000	0.000	0.000	0.000	0.000	0.000
307	B	459	PRO	0	0.001	0.003	34.279	-0.001	-0.001	0.000	0.000	0.000	0.000
308	B	460	GLN	0	0.010	0.012	30.611	-0.006	-0.006	0.000	0.000	0.000	0.000
309	B	461	PHE	0	-0.002	-0.009	27.441	0.007	0.007	0.000	0.000	0.000	0.000
310	B	462	VAL	0	0.011	0.012	27.777	-0.005	-0.005	0.000	0.000	0.000	0.000
311	B	463	ARG	1	0.749	0.843	17.687	0.321	0.321	0.000	0.000	0.000	0.000
312	B	464	ILE	0	0.000	0.006	25.315	0.010	0.010	0.000	0.000	0.000	0.000
313	B	465	THR	0	0.038	0.007	22.693	-0.013	-0.013	0.000	0.000	0.000	0.000
314	B	466	GLY	0	0.021	0.014	23.553	0.009	0.009	0.000	0.000	0.000	0.000
315	B	467	ALA	0	-0.026	-0.006	25.274	0.010	0.010	0.000	0.000	0.000	0.000
316	B	468	GLY	0	-0.052	-0.028	27.624	0.012	0.012	0.000	0.000	0.000	0.000

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