FMO DATABASE

FMODB ID: G6R61

Calculation Name: 1VRD-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VRD

Chain ID: B

ChEMBL ID:

UniProt ID: Q9X168

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	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	317
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4462341.458447
FMO2-HF: Nuclear repulsion	4344154.670197
FMO2-HF: Total energy	-118186.78825
FMO2-MP2: Total energy	-118530.898156

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.
-2.709	-0.958	-0.004	-0.77	-0.977	0.003

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 : -0.002 / q_NPA : -0.023

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	GLU	-1	-0.837	-0.924	3.592	-4.837	-3.086	-0.004	-0.770	-0.977	0.003
4	B	4	ALA	0	-0.056	-0.027	5.733	0.720	0.720	0.000	0.000	0.000	0.000
5	B	5	LEU	0	0.030	0.011	8.457	-0.013	-0.013	0.000	0.000	0.000	0.000
6	B	6	THR	0	-0.084	-0.066	11.835	0.163	0.163	0.000	0.000	0.000	0.000
7	B	7	PHE	0	0.048	-0.010	14.361	0.004	0.004	0.000	0.000	0.000	0.000
8	B	8	ASP	-1	-0.915	-0.962	17.085	-0.385	-0.385	0.000	0.000	0.000	0.000
9	B	9	ASP	-1	-0.809	-0.870	12.715	-0.947	-0.947	0.000	0.000	0.000	0.000
10	B	10	VAL	0	-0.020	0.007	15.800	-0.004	-0.004	0.000	0.000	0.000	0.000
11	B	11	LEU	0	-0.057	-0.045	18.467	0.042	0.042	0.000	0.000	0.000	0.000
12	B	12	LEU	0	-0.010	0.009	22.092	-0.010	-0.010	0.000	0.000	0.000	0.000
13	B	13	VAL	0	-0.020	-0.007	24.025	0.007	0.007	0.000	0.000	0.000	0.000
14	B	14	PRO	0	-0.029	-0.008	26.567	0.009	0.009	0.000	0.000	0.000	0.000
15	B	15	GLN	0	-0.054	-0.028	27.748	0.011	0.011	0.000	0.000	0.000	0.000
16	B	16	TYR	0	-0.010	-0.001	32.134	0.003	0.003	0.000	0.000	0.000	0.000
17	B	17	SER	0	0.016	-0.002	35.570	0.002	0.002	0.000	0.000	0.000	0.000
18	B	18	GLU	-1	-0.916	-0.953	37.501	-0.075	-0.075	0.000	0.000	0.000	0.000
19	B	19	VAL	0	-0.089	-0.036	37.512	0.006	0.006	0.000	0.000	0.000	0.000
20	B	20	LEU	0	0.037	0.010	39.206	-0.006	-0.006	0.000	0.000	0.000	0.000
21	B	21	PRO	0	0.072	0.026	37.688	0.002	0.002	0.000	0.000	0.000	0.000
22	B	22	LYS	1	0.884	0.925	39.105	0.072	0.072	0.000	0.000	0.000	0.000
23	B	23	ASP	-1	-0.891	-0.938	41.648	-0.072	-0.072	0.000	0.000	0.000	0.000
24	B	24	VAL	0	-0.047	0.009	36.010	0.003	0.003	0.000	0.000	0.000	0.000
25	B	25	LYS	1	0.853	0.929	37.898	0.076	0.076	0.000	0.000	0.000	0.000
26	B	26	ILE	0	0.027	-0.008	34.429	-0.005	-0.005	0.000	0.000	0.000	0.000
27	B	27	ASP	-1	-0.854	-0.904	34.835	-0.079	-0.079	0.000	0.000	0.000	0.000
28	B	28	THR	0	-0.080	-0.070	30.919	-0.003	-0.003	0.000	0.000	0.000	0.000
29	B	29	ARG	1	0.788	0.871	29.596	0.073	0.073	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.028	-0.007	30.854	-0.009	-0.009	0.000	0.000	0.000	0.000
31	B	31	THR	0	0.010	-0.013	30.620	-0.005	-0.005	0.000	0.000	0.000	0.000
32	B	32	ARG	1	0.919	0.932	30.693	0.019	0.019	0.000	0.000	0.000	0.000
33	B	33	GLN	0	0.004	-0.004	33.546	-0.004	-0.004	0.000	0.000	0.000	0.000
34	B	34	ILE	0	-0.002	0.033	35.749	0.001	0.001	0.000	0.000	0.000	0.000
35	B	35	ARG	1	0.893	0.928	35.541	0.060	0.060	0.000	0.000	0.000	0.000
36	B	36	ILE	0	-0.036	-0.011	32.536	0.003	0.003	0.000	0.000	0.000	0.000
37	B	37	ASN	0	-0.049	-0.054	36.905	-0.002	-0.002	0.000	0.000	0.000	0.000
38	B	38	ILE	0	-0.018	-0.001	35.036	-0.004	-0.004	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.015	0.006	30.180	0.003	0.003	0.000	0.000	0.000	0.000
40	B	40	LEU	0	-0.052	-0.025	30.038	-0.013	-0.013	0.000	0.000	0.000	0.000
41	B	41	VAL	0	0.044	0.021	29.284	0.011	0.011	0.000	0.000	0.000	0.000
42	B	42	SER	0	-0.027	-0.036	29.845	-0.010	-0.010	0.000	0.000	0.000	0.000
43	B	43	ALA	0	0.024	-0.013	27.758	0.005	0.005	0.000	0.000	0.000	0.000
44	B	44	ALA	0	0.075	0.059	29.129	0.006	0.006	0.000	0.000	0.000	0.000
45	B	45	MET	0	-0.053	-0.030	27.557	-0.003	-0.003	0.000	0.000	0.000	0.000
46	B	46	ASP	-1	-0.777	-0.896	30.814	-0.066	-0.066	0.000	0.000	0.000	0.000
47	B	47	THR	0	0.023	0.013	30.879	0.001	0.001	0.000	0.000	0.000	0.000
48	B	48	VAL	0	-0.082	-0.050	30.206	-0.005	-0.005	0.000	0.000	0.000	0.000
49	B	49	THR	0	0.022	0.014	32.939	0.001	0.001	0.000	0.000	0.000	0.000
50	B	50	GLU	-1	-0.801	-0.877	35.510	-0.048	-0.048	0.000	0.000	0.000	0.000
51	B	51	ALA	0	0.022	0.002	38.927	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	52	ALA	0	-0.045	-0.017	41.876	-0.001	-0.001	0.000	0.000	0.000	0.000
53	B	53	LEU	0	0.049	0.020	35.343	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	54	ALA	0	0.010	-0.003	38.006	-0.003	-0.003	0.000	0.000	0.000	0.000
55	B	55	LYS	1	0.934	0.964	38.984	0.047	0.047	0.000	0.000	0.000	0.000
56	B	56	ALA	0	-0.016	-0.013	40.580	0.000	0.000	0.000	0.000	0.000	0.000
57	B	57	LEU	0	0.029	0.023	34.013	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	58	ALA	0	0.042	0.034	38.731	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	59	ARG	1	0.882	0.950	40.329	0.053	0.053	0.000	0.000	0.000	0.000
60	B	60	GLU	-1	-0.880	-0.949	39.254	-0.073	-0.073	0.000	0.000	0.000	0.000
61	B	61	GLY	0	0.001	-0.002	39.609	-0.003	-0.003	0.000	0.000	0.000	0.000
62	B	62	GLY	0	0.010	0.003	35.734	-0.002	-0.002	0.000	0.000	0.000	0.000
63	B	63	ILE	0	0.011	0.002	33.738	0.006	0.006	0.000	0.000	0.000	0.000
64	B	64	GLY	0	0.036	0.016	34.077	-0.008	-0.008	0.000	0.000	0.000	0.000
65	B	65	ILE	0	-0.036	-0.007	31.065	0.006	0.006	0.000	0.000	0.000	0.000
66	B	66	ILE	0	-0.007	-0.012	33.666	-0.003	-0.003	0.000	0.000	0.000	0.000
67	B	67	HIS	0	-0.008	-0.020	33.031	0.002	0.002	0.000	0.000	0.000	0.000
68	B	68	LYS	1	0.958	0.971	29.006	0.048	0.048	0.000	0.000	0.000	0.000
69	B	69	ASN	0	-0.100	-0.040	31.655	0.009	0.009	0.000	0.000	0.000	0.000
70	B	70	LEU	0	-0.009	-0.008	35.444	0.000	0.000	0.000	0.000	0.000	0.000
71	B	71	THR	0	0.061	0.022	38.709	0.001	0.001	0.000	0.000	0.000	0.000
72	B	72	PRO	0	0.053	0.016	40.199	-0.003	-0.003	0.000	0.000	0.000	0.000
73	B	73	ASP	-1	-0.831	-0.889	41.570	-0.016	-0.016	0.000	0.000	0.000	0.000
74	B	74	GLU	-1	-0.810	-0.894	42.587	-0.033	-0.033	0.000	0.000	0.000	0.000
75	B	75	GLN	0	-0.034	-0.038	35.556	0.001	0.001	0.000	0.000	0.000	0.000
76	B	76	ALA	0	0.050	0.026	40.936	-0.003	-0.003	0.000	0.000	0.000	0.000
77	B	77	ARG	1	0.895	0.939	43.462	0.030	0.030	0.000	0.000	0.000	0.000
78	B	78	GLN	0	-0.026	-0.020	40.923	-0.004	-0.004	0.000	0.000	0.000	0.000
79	B	79	VAL	0	0.039	0.016	40.187	-0.003	-0.003	0.000	0.000	0.000	0.000
80	B	80	SER	0	-0.017	-0.020	42.721	0.000	0.000	0.000	0.000	0.000	0.000
81	B	81	ILE	0	-0.100	-0.037	45.501	0.000	0.000	0.000	0.000	0.000	0.000
82	B	82	VAL	0	-0.086	-0.031	41.444	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	83	LYS	1	0.719	0.848	43.047	0.039	0.039	0.000	0.000	0.000	0.000
84	B	199	SER	0	0.008	-0.009	55.301	0.000	0.000	0.000	0.000	0.000	0.000
85	B	200	VAL	0	0.055	0.017	51.398	-0.002	-0.002	0.000	0.000	0.000	0.000
86	B	201	ILE	0	-0.010	-0.019	50.987	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	202	GLU	-1	-0.938	-0.951	49.534	-0.053	-0.053	0.000	0.000	0.000	0.000
88	B	203	HIS	0	-0.079	-0.041	45.802	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	204	PRO	0	-0.003	0.004	46.317	0.001	0.001	0.000	0.000	0.000	0.000
90	B	205	ASN	0	0.020	-0.002	41.754	0.002	0.002	0.000	0.000	0.000	0.000
91	B	206	ALA	0	0.003	0.032	42.150	-0.002	-0.002	0.000	0.000	0.000	0.000
92	B	207	ALA	0	-0.023	0.004	39.656	0.002	0.002	0.000	0.000	0.000	0.000
93	B	208	ARG	1	0.863	0.897	41.669	0.046	0.046	0.000	0.000	0.000	0.000
94	B	209	ASP	-1	-0.688	-0.838	43.493	-0.035	-0.035	0.000	0.000	0.000	0.000
95	B	210	GLU	-1	-0.925	-0.971	44.543	-0.028	-0.028	0.000	0.000	0.000	0.000
96	B	211	LYS	1	0.873	0.945	47.099	0.025	0.025	0.000	0.000	0.000	0.000
97	B	212	GLY	0	0.019	0.022	48.183	0.001	0.001	0.000	0.000	0.000	0.000
98	B	213	ARG	1	0.849	0.923	46.713	0.029	0.029	0.000	0.000	0.000	0.000
99	B	214	LEU	0	-0.042	0.001	43.189	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	215	LEU	0	0.015	0.024	38.603	0.002	0.002	0.000	0.000	0.000	0.000
101	B	216	VAL	0	-0.044	-0.033	38.513	-0.004	-0.004	0.000	0.000	0.000	0.000
102	B	217	GLY	0	0.051	0.019	35.287	0.003	0.003	0.000	0.000	0.000	0.000
103	B	218	ALA	0	-0.024	-0.005	35.459	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	219	ALA	0	0.007	0.021	31.181	0.001	0.001	0.000	0.000	0.000	0.000
105	B	220	VAL	0	0.051	0.034	31.844	0.005	0.005	0.000	0.000	0.000	0.000
106	B	221	GLY	0	-0.032	-0.017	29.754	-0.006	-0.006	0.000	0.000	0.000	0.000
107	B	222	THR	0	0.042	0.005	27.871	0.002	0.002	0.000	0.000	0.000	0.000
108	B	223	SER	0	-0.070	-0.038	30.995	0.006	0.006	0.000	0.000	0.000	0.000
109	B	224	PRO	0	0.044	0.008	33.398	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	225	GLU	-1	-0.787	-0.861	36.287	-0.008	-0.008	0.000	0.000	0.000	0.000
111	B	226	THR	0	-0.073	-0.038	33.628	-0.004	-0.004	0.000	0.000	0.000	0.000
112	B	227	MET	0	0.078	0.031	36.430	-0.004	-0.004	0.000	0.000	0.000	0.000
113	B	228	GLU	-1	-0.900	-0.942	39.257	-0.009	-0.009	0.000	0.000	0.000	0.000
114	B	229	ARG	1	0.840	0.894	36.474	0.021	0.021	0.000	0.000	0.000	0.000
115	B	230	VAL	0	0.011	0.014	36.588	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	231	GLU	-1	-0.759	-0.839	39.311	-0.009	-0.009	0.000	0.000	0.000	0.000
117	B	232	LYS	1	0.805	0.868	43.040	0.011	0.011	0.000	0.000	0.000	0.000
118	B	233	LEU	0	-0.035	-0.013	37.526	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	234	VAL	0	0.038	0.018	40.878	-0.002	-0.002	0.000	0.000	0.000	0.000
120	B	235	LYS	1	0.804	0.894	43.043	0.007	0.007	0.000	0.000	0.000	0.000
121	B	236	ALA	0	-0.039	-0.008	44.016	0.000	0.000	0.000	0.000	0.000	0.000
122	B	237	GLY	0	-0.068	-0.032	45.032	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	238	VAL	0	-0.060	-0.029	38.424	-0.003	-0.003	0.000	0.000	0.000	0.000
124	B	239	ASP	-1	-0.764	-0.869	39.118	-0.039	-0.039	0.000	0.000	0.000	0.000
125	B	240	VAL	0	-0.016	-0.007	33.500	0.000	0.000	0.000	0.000	0.000	0.000
126	B	241	ILE	0	0.032	0.019	33.206	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	242	VAL	0	-0.019	-0.018	28.493	-0.003	-0.003	0.000	0.000	0.000	0.000
128	B	243	ILE	0	-0.001	-0.004	27.613	0.002	0.002	0.000	0.000	0.000	0.000
129	B	244	ASP	-1	-0.930	-0.967	26.746	-0.086	-0.086	0.000	0.000	0.000	0.000
130	B	245	THR	0	-0.065	-0.045	23.830	0.009	0.009	0.000	0.000	0.000	0.000
131	B	246	ALA	0	0.010	0.000	19.948	-0.012	-0.012	0.000	0.000	0.000	0.000
132	B	247	HIS	0	-0.009	-0.012	16.732	-0.041	-0.041	0.000	0.000	0.000	0.000
133	B	248	GLY	0	0.055	0.021	20.082	0.019	0.019	0.000	0.000	0.000	0.000
134	B	249	HIS	0	0.011	0.012	16.409	-0.004	-0.004	0.000	0.000	0.000	0.000
135	B	250	SER	0	-0.025	-0.016	19.690	0.023	0.023	0.000	0.000	0.000	0.000
136	B	251	ARG	1	0.967	0.979	22.364	-0.089	-0.089	0.000	0.000	0.000	0.000
137	B	252	ARG	1	0.959	0.983	25.521	-0.045	-0.045	0.000	0.000	0.000	0.000
138	B	253	VAL	0	0.017	0.029	24.447	-0.004	-0.004	0.000	0.000	0.000	0.000
139	B	254	ILE	0	0.024	0.021	23.133	-0.004	-0.004	0.000	0.000	0.000	0.000
140	B	255	GLU	-1	-0.827	-0.930	27.301	0.052	0.052	0.000	0.000	0.000	0.000
141	B	256	THR	0	-0.061	-0.031	30.055	-0.004	-0.004	0.000	0.000	0.000	0.000
142	B	257	LEU	0	-0.041	-0.030	27.990	-0.005	-0.005	0.000	0.000	0.000	0.000
143	B	258	GLU	-1	-0.923	-0.966	30.175	0.041	0.041	0.000	0.000	0.000	0.000
144	B	259	MET	0	-0.024	-0.009	33.035	-0.002	-0.002	0.000	0.000	0.000	0.000
145	B	260	ILE	0	-0.019	-0.013	33.155	-0.003	-0.003	0.000	0.000	0.000	0.000
146	B	261	LYS	1	0.853	0.932	33.970	0.012	0.012	0.000	0.000	0.000	0.000
147	B	262	ALA	0	-0.032	-0.005	36.381	0.000	0.000	0.000	0.000	0.000	0.000
148	B	263	ASP	-1	-0.893	-0.946	38.752	0.008	0.008	0.000	0.000	0.000	0.000
149	B	264	TYR	0	-0.087	-0.081	39.545	-0.002	-0.002	0.000	0.000	0.000	0.000
150	B	265	PRO	0	0.021	0.014	38.983	-0.003	-0.003	0.000	0.000	0.000	0.000
151	B	266	ASP	-1	-0.940	-0.974	39.005	-0.010	-0.010	0.000	0.000	0.000	0.000
152	B	267	LEU	0	-0.073	-0.023	37.295	-0.004	-0.004	0.000	0.000	0.000	0.000
153	B	268	PRO	0	-0.037	-0.017	35.619	0.001	0.001	0.000	0.000	0.000	0.000
154	B	269	VAL	0	0.023	0.006	30.859	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	270	VAL	0	-0.025	-0.006	27.472	-0.002	-0.002	0.000	0.000	0.000	0.000
156	B	271	ALA	0	0.029	0.027	26.463	0.004	0.004	0.000	0.000	0.000	0.000
157	B	272	GLY	0	0.018	0.017	22.818	-0.011	-0.011	0.000	0.000	0.000	0.000
158	B	273	ASN	0	-0.051	-0.006	19.744	0.033	0.033	0.000	0.000	0.000	0.000
159	B	274	VAL	0	0.015	-0.003	17.753	0.015	0.015	0.000	0.000	0.000	0.000
160	B	275	ALA	0	0.009	-0.004	13.431	-0.031	-0.031	0.000	0.000	0.000	0.000
161	B	276	THR	0	0.026	0.013	12.022	-0.073	-0.073	0.000	0.000	0.000	0.000
162	B	277	PRO	0	0.107	0.043	12.892	0.009	0.009	0.000	0.000	0.000	0.000
163	B	278	GLU	-1	-0.863	-0.938	13.576	0.188	0.188	0.000	0.000	0.000	0.000
164	B	279	GLY	0	-0.018	-0.011	16.732	0.002	0.002	0.000	0.000	0.000	0.000
165	B	280	THR	0	-0.013	-0.017	18.351	-0.009	-0.009	0.000	0.000	0.000	0.000
166	B	281	GLU	-1	-0.869	-0.923	19.787	0.081	0.081	0.000	0.000	0.000	0.000
167	B	282	ALA	0	-0.052	-0.028	20.950	0.002	0.002	0.000	0.000	0.000	0.000
168	B	283	LEU	0	0.003	-0.008	22.655	-0.002	-0.002	0.000	0.000	0.000	0.000
169	B	284	ILE	0	-0.005	0.003	23.728	-0.003	-0.003	0.000	0.000	0.000	0.000
170	B	285	LYS	1	0.876	0.937	24.016	-0.077	-0.077	0.000	0.000	0.000	0.000
171	B	286	ALA	0	0.026	0.029	27.230	0.003	0.003	0.000	0.000	0.000	0.000
172	B	287	GLY	0	0.017	0.010	29.040	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	288	ALA	0	-0.047	-0.014	27.302	-0.006	-0.006	0.000	0.000	0.000	0.000
174	B	289	ASP	-1	-0.802	-0.894	29.397	-0.022	-0.022	0.000	0.000	0.000	0.000
175	B	290	ALA	0	0.040	-0.003	28.304	-0.005	-0.005	0.000	0.000	0.000	0.000
176	B	291	VAL	0	-0.010	0.013	21.935	0.007	0.007	0.000	0.000	0.000	0.000
177	B	292	LYS	1	0.821	0.892	23.214	0.101	0.101	0.000	0.000	0.000	0.000
178	B	293	VAL	0	0.020	-0.008	17.239	0.006	0.006	0.000	0.000	0.000	0.000
179	B	294	GLY	0	0.024	0.013	17.240	-0.016	-0.016	0.000	0.000	0.000	0.000
180	B	295	VAL	0	0.020	0.018	14.261	0.036	0.036	0.000	0.000	0.000	0.000
181	B	296	GLY	0	0.046	0.015	13.786	-0.057	-0.057	0.000	0.000	0.000	0.000
182	B	297	PRO	0	-0.024	0.033	13.823	-0.099	-0.099	0.000	0.000	0.000	0.000
183	B	298	GLY	0	0.036	-0.003	15.924	0.052	0.052	0.000	0.000	0.000	0.000
184	B	299	SER	0	-0.023	-0.025	14.166	-0.020	-0.020	0.000	0.000	0.000	0.000
185	B	300	ILE	0	0.047	0.020	14.387	-0.018	-0.018	0.000	0.000	0.000	0.000
186	B	301	CYS	0	-0.056	0.005	15.678	0.049	0.049	0.000	0.000	0.000	0.000
187	B	302	THR	0	0.066	0.005	16.822	-0.015	-0.015	0.000	0.000	0.000	0.000
188	B	303	THR	0	0.037	0.026	14.801	0.015	0.015	0.000	0.000	0.000	0.000
189	B	304	ARG	1	0.919	0.946	11.321	0.690	0.690	0.000	0.000	0.000	0.000
190	B	305	VAL	0	-0.027	0.002	12.817	0.013	0.013	0.000	0.000	0.000	0.000
191	B	306	VAL	0	-0.046	-0.028	15.174	0.031	0.031	0.000	0.000	0.000	0.000
192	B	307	ALA	0	-0.022	-0.008	15.027	0.034	0.034	0.000	0.000	0.000	0.000
193	B	308	GLY	0	0.030	0.027	11.154	0.054	0.054	0.000	0.000	0.000	0.000
194	B	309	VAL	0	-0.046	-0.019	9.612	-0.042	-0.042	0.000	0.000	0.000	0.000
195	B	310	GLY	0	-0.002	-0.033	10.046	0.009	0.009	0.000	0.000	0.000	0.000
196	B	311	VAL	0	-0.043	-0.003	9.114	-0.134	-0.134	0.000	0.000	0.000	0.000
197	B	312	PRO	0	-0.049	-0.021	8.727	0.159	0.159	0.000	0.000	0.000	0.000
198	B	313	GLN	0	0.067	0.001	11.537	-0.014	-0.014	0.000	0.000	0.000	0.000
199	B	314	LEU	0	0.000	0.032	14.634	0.065	0.065	0.000	0.000	0.000	0.000
200	B	315	THR	0	0.040	0.013	10.040	-0.008	-0.008	0.000	0.000	0.000	0.000
201	B	316	ALA	0	0.022	0.026	13.258	0.077	0.077	0.000	0.000	0.000	0.000
202	B	317	VAL	0	-0.024	-0.016	14.363	0.079	0.079	0.000	0.000	0.000	0.000
203	B	318	MET	0	-0.011	0.010	14.407	0.056	0.056	0.000	0.000	0.000	0.000
204	B	319	GLU	-1	-0.791	-0.877	10.571	-0.356	-0.356	0.000	0.000	0.000	0.000
205	B	320	CYS	0	-0.056	-0.022	15.335	0.069	0.069	0.000	0.000	0.000	0.000
206	B	321	SER	0	-0.009	-0.017	17.931	0.044	0.044	0.000	0.000	0.000	0.000
207	B	322	GLU	-1	-0.984	-0.987	16.712	-0.021	-0.021	0.000	0.000	0.000	0.000
208	B	323	VAL	0	-0.011	0.001	17.822	0.027	0.027	0.000	0.000	0.000	0.000
209	B	324	ALA	0	0.035	0.005	20.558	0.013	0.013	0.000	0.000	0.000	0.000
210	B	325	ARG	1	0.962	0.982	20.778	0.135	0.135	0.000	0.000	0.000	0.000
211	B	326	LYS	1	0.903	0.968	19.695	-0.029	-0.029	0.000	0.000	0.000	0.000
212	B	327	TYR	0	-0.106	-0.071	23.406	0.011	0.011	0.000	0.000	0.000	0.000
213	B	328	ASP	-1	-0.911	-0.946	27.788	-0.047	-0.047	0.000	0.000	0.000	0.000
214	B	329	VAL	0	-0.068	-0.024	26.701	0.000	0.000	0.000	0.000	0.000	0.000
215	B	330	PRO	0	-0.016	0.020	26.474	-0.009	-0.009	0.000	0.000	0.000	0.000
216	B	331	ILE	0	0.025	0.017	21.418	0.002	0.002	0.000	0.000	0.000	0.000
217	B	332	ILE	0	-0.010	-0.007	24.603	-0.006	-0.006	0.000	0.000	0.000	0.000
218	B	333	ALA	0	0.017	-0.003	21.207	-0.006	-0.006	0.000	0.000	0.000	0.000
219	B	334	ASP	-1	-0.805	-0.900	21.265	-0.151	-0.151	0.000	0.000	0.000	0.000
220	B	335	GLY	0	0.030	0.005	20.330	-0.019	-0.019	0.000	0.000	0.000	0.000
221	B	336	GLY	0	-0.043	-0.044	19.255	-0.025	-0.025	0.000	0.000	0.000	0.000
222	B	337	ILE	0	-0.008	0.010	20.195	-0.014	-0.014	0.000	0.000	0.000	0.000
223	B	338	ARG	1	0.877	0.936	21.830	0.317	0.317	0.000	0.000	0.000	0.000
224	B	339	TYR	0	-0.001	-0.005	24.234	0.019	0.019	0.000	0.000	0.000	0.000
225	B	340	SER	0	0.083	0.036	26.518	-0.008	-0.008	0.000	0.000	0.000	0.000
226	B	341	GLY	0	-0.033	-0.018	26.629	0.002	0.002	0.000	0.000	0.000	0.000
227	B	342	ASP	-1	-0.761	-0.882	22.647	-0.310	-0.310	0.000	0.000	0.000	0.000
228	B	343	ILE	0	0.020	0.013	23.508	-0.009	-0.009	0.000	0.000	0.000	0.000
229	B	344	VAL	0	0.004	0.015	25.836	0.002	0.002	0.000	0.000	0.000	0.000
230	B	345	LYS	1	0.881	0.955	20.753	0.371	0.371	0.000	0.000	0.000	0.000
231	B	346	ALA	0	0.014	0.005	21.373	-0.009	-0.009	0.000	0.000	0.000	0.000
232	B	347	LEU	0	-0.023	-0.014	22.428	0.008	0.008	0.000	0.000	0.000	0.000
233	B	348	ALA	0	0.018	0.005	24.029	0.012	0.012	0.000	0.000	0.000	0.000
234	B	349	ALA	0	-0.034	-0.017	19.269	0.001	0.001	0.000	0.000	0.000	0.000
235	B	350	GLY	0	0.011	-0.002	20.540	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	351	ALA	0	-0.041	-0.008	22.743	0.020	0.020	0.000	0.000	0.000	0.000
237	B	352	GLU	-1	-0.779	-0.859	24.272	-0.086	-0.086	0.000	0.000	0.000	0.000
238	B	353	SER	0	0.021	0.023	26.789	0.008	0.008	0.000	0.000	0.000	0.000
239	B	354	VAL	0	-0.001	0.007	24.720	-0.015	-0.015	0.000	0.000	0.000	0.000
240	B	355	MET	0	-0.016	0.018	25.239	0.015	0.015	0.000	0.000	0.000	0.000
241	B	356	VAL	0	-0.037	-0.023	25.426	-0.019	-0.019	0.000	0.000	0.000	0.000
242	B	357	GLY	0	0.092	0.029	26.946	0.014	0.014	0.000	0.000	0.000	0.000
243	B	358	SER	0	-0.011	-0.018	25.956	0.007	0.007	0.000	0.000	0.000	0.000
244	B	359	ILE	0	0.010	0.001	27.399	0.009	0.009	0.000	0.000	0.000	0.000
245	B	360	PHE	0	0.061	0.017	30.238	0.006	0.006	0.000	0.000	0.000	0.000
246	B	361	ALA	0	0.026	0.031	31.399	0.008	0.008	0.000	0.000	0.000	0.000
247	B	362	GLY	0	-0.020	-0.030	33.294	0.005	0.005	0.000	0.000	0.000	0.000
248	B	363	THR	0	-0.027	-0.007	35.589	0.004	0.004	0.000	0.000	0.000	0.000
249	B	364	GLU	-1	-0.835	-0.882	38.109	-0.063	-0.063	0.000	0.000	0.000	0.000
250	B	365	GLU	-1	-0.832	-0.931	40.038	-0.070	-0.070	0.000	0.000	0.000	0.000
251	B	366	ALA	0	-0.038	0.000	36.312	0.002	0.002	0.000	0.000	0.000	0.000
252	B	367	PRO	0	-0.038	-0.022	36.494	0.002	0.002	0.000	0.000	0.000	0.000
253	B	368	GLY	0	-0.007	0.009	38.474	0.003	0.003	0.000	0.000	0.000	0.000
254	B	369	GLU	-1	-0.893	-0.937	40.010	-0.048	-0.048	0.000	0.000	0.000	0.000
255	B	370	THR	0	-0.102	-0.073	41.516	-0.006	-0.006	0.000	0.000	0.000	0.000
256	B	371	ILE	0	0.013	0.013	40.452	0.003	0.003	0.000	0.000	0.000	0.000
257	B	372	LEU	0	-0.028	-0.027	43.412	-0.004	-0.004	0.000	0.000	0.000	0.000
258	B	373	TYR	0	0.035	0.015	41.091	0.004	0.004	0.000	0.000	0.000	0.000
259	B	374	GLN	0	0.013	-0.005	42.658	-0.006	-0.006	0.000	0.000	0.000	0.000
260	B	375	GLY	0	0.001	0.007	44.486	-0.003	-0.003	0.000	0.000	0.000	0.000
261	B	376	ARG	1	0.944	0.979	39.286	0.087	0.087	0.000	0.000	0.000	0.000
262	B	377	LYS	1	0.959	0.991	42.114	0.069	0.069	0.000	0.000	0.000	0.000
263	B	378	TYR	0	-0.023	-0.021	36.830	-0.006	-0.006	0.000	0.000	0.000	0.000
264	B	379	LYS	1	0.875	0.953	36.835	0.074	0.074	0.000	0.000	0.000	0.000
265	B	380	ALA	0	-0.007	-0.007	37.005	-0.005	-0.005	0.000	0.000	0.000	0.000
266	B	381	TYR	0	0.005	0.004	31.244	0.001	0.001	0.000	0.000	0.000	0.000
267	B	382	ARG	1	0.899	0.917	35.977	0.048	0.048	0.000	0.000	0.000	0.000
268	B	383	GLY	0	0.031	0.026	32.743	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	384	MET	0	-0.060	-0.021	29.913	0.006	0.006	0.000	0.000	0.000	0.000
270	B	410	GLY	0	0.016	-0.001	33.787	0.002	0.002	0.000	0.000	0.000	0.000
271	B	411	ILE	0	-0.057	-0.020	29.785	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	412	GLU	-1	-0.824	-0.905	33.091	-0.050	-0.050	0.000	0.000	0.000	0.000
273	B	413	GLY	0	-0.016	-0.011	33.953	-0.003	-0.003	0.000	0.000	0.000	0.000
274	B	414	MET	0	-0.006	0.006	34.161	0.003	0.003	0.000	0.000	0.000	0.000
275	B	415	VAL	0	-0.041	-0.002	31.681	-0.008	-0.008	0.000	0.000	0.000	0.000
276	B	416	PRO	0	-0.020	-0.019	33.016	0.006	0.006	0.000	0.000	0.000	0.000
277	B	417	TYR	0	-0.025	-0.038	35.810	-0.004	-0.004	0.000	0.000	0.000	0.000
278	B	418	LYS	1	0.850	0.934	31.740	0.127	0.127	0.000	0.000	0.000	0.000
279	B	419	GLY	0	0.030	0.031	37.703	-0.001	-0.001	0.000	0.000	0.000	0.000
280	B	420	THR	0	-0.027	-0.012	40.247	0.000	0.000	0.000	0.000	0.000	0.000
281	B	421	VAL	0	0.021	-0.010	37.395	-0.006	-0.006	0.000	0.000	0.000	0.000
282	B	422	LYS	1	0.951	0.988	38.298	0.062	0.062	0.000	0.000	0.000	0.000
283	B	423	ASP	-1	-0.834	-0.913	40.133	-0.084	-0.084	0.000	0.000	0.000	0.000
284	B	424	VAL	0	-0.025	-0.010	33.995	-0.006	-0.006	0.000	0.000	0.000	0.000
285	B	425	VAL	0	0.016	0.003	35.389	-0.008	-0.008	0.000	0.000	0.000	0.000
286	B	426	HIS	0	0.009	0.020	36.173	-0.008	-0.008	0.000	0.000	0.000	0.000
287	B	427	GLN	0	0.030	0.021	32.683	-0.007	-0.007	0.000	0.000	0.000	0.000
288	B	428	LEU	0	-0.034	-0.027	30.205	-0.008	-0.008	0.000	0.000	0.000	0.000
289	B	429	VAL	0	-0.002	-0.003	32.730	-0.007	-0.007	0.000	0.000	0.000	0.000
290	B	430	GLY	0	0.015	0.010	35.156	0.000	0.000	0.000	0.000	0.000	0.000
291	B	431	GLY	0	-0.053	-0.033	32.331	-0.002	-0.002	0.000	0.000	0.000	0.000
292	B	432	LEU	0	0.000	-0.006	29.678	-0.007	-0.007	0.000	0.000	0.000	0.000
293	B	433	ARG	1	0.885	0.926	32.091	0.095	0.095	0.000	0.000	0.000	0.000
294	B	434	SER	0	-0.017	-0.010	34.086	0.001	0.001	0.000	0.000	0.000	0.000
295	B	435	GLY	0	0.024	0.017	30.585	-0.001	-0.001	0.000	0.000	0.000	0.000
296	B	436	MET	0	-0.015	-0.012	31.384	-0.003	-0.003	0.000	0.000	0.000	0.000
297	B	437	GLY	0	0.018	0.014	32.739	0.004	0.004	0.000	0.000	0.000	0.000
298	B	438	TYR	0	-0.051	-0.025	31.630	0.004	0.004	0.000	0.000	0.000	0.000
299	B	439	ILE	0	-0.023	-0.001	27.709	-0.003	-0.003	0.000	0.000	0.000	0.000
300	B	440	GLY	0	0.043	0.027	31.656	0.004	0.004	0.000	0.000	0.000	0.000
301	B	441	ALA	0	-0.067	-0.012	31.844	0.006	0.006	0.000	0.000	0.000	0.000
302	B	442	ARG	1	1.001	0.993	33.998	0.079	0.079	0.000	0.000	0.000	0.000
303	B	443	THR	0	0.022	0.012	34.845	0.003	0.003	0.000	0.000	0.000	0.000
304	B	444	ILE	0	0.064	0.018	29.627	-0.006	-0.006	0.000	0.000	0.000	0.000
305	B	445	LYS	1	0.895	0.952	30.000	0.086	0.086	0.000	0.000	0.000	0.000
306	B	446	GLU	-1	-0.805	-0.915	30.160	-0.097	-0.097	0.000	0.000	0.000	0.000
307	B	447	LEU	0	-0.035	-0.024	27.619	-0.006	-0.006	0.000	0.000	0.000	0.000
308	B	448	GLN	0	-0.092	-0.050	25.735	0.000	0.000	0.000	0.000	0.000	0.000
309	B	449	GLU	-1	-0.979	-0.972	25.694	-0.097	-0.097	0.000	0.000	0.000	0.000
310	B	450	LYS	1	0.909	0.962	27.826	0.113	0.113	0.000	0.000	0.000	0.000
311	B	451	ALA	0	-0.024	-0.007	23.987	-0.011	-0.011	0.000	0.000	0.000	0.000
312	B	452	VAL	0	0.040	0.026	23.274	-0.006	-0.006	0.000	0.000	0.000	0.000
313	B	453	PHE	0	-0.009	-0.017	19.059	-0.008	-0.008	0.000	0.000	0.000	0.000
314	B	454	VAL	0	-0.009	-0.002	19.551	-0.003	-0.003	0.000	0.000	0.000	0.000
315	B	455	LYS	1	0.907	0.952	10.693	1.305	1.305	0.000	0.000	0.000	0.000
316	B	456	ILE	0	-0.040	-0.024	17.058	0.047	0.047	0.000	0.000	0.000	0.000
317	B	457	THR	0	0.001	0.002	15.772	-0.046	-0.046	0.000	0.000	0.000	0.000

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