FMO DATABASE

FMODB ID: 8575Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4464752.799167
FMO2-HF: Nuclear repulsion	4346564.60104
FMO2-HF: Total energy	-118188.198127
FMO2-MP2: Total energy	-118532.291982

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.
-2.42	-0.701	-0.007	-0.763	-0.948	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 : -0.023 / q_NPA : -0.027

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	-0.786	-0.868	3.632	-4.127	-2.408	-0.007	-0.763	-0.948	0.003
4	B	4	ALA	0	-0.042	-0.026	5.870	0.620	0.620	0.000	0.000	0.000	0.000
5	B	5	LEU	0	0.021	0.009	8.646	-0.022	-0.022	0.000	0.000	0.000	0.000
6	B	6	THR	0	-0.069	-0.075	12.090	0.129	0.129	0.000	0.000	0.000	0.000
7	B	7	PHE	0	0.042	-0.010	14.725	0.010	0.010	0.000	0.000	0.000	0.000
8	B	8	ASP	-1	-0.858	-0.914	17.602	-0.340	-0.340	0.000	0.000	0.000	0.000
9	B	9	ASP	-1	-0.828	-0.865	13.174	-0.819	-0.819	0.000	0.000	0.000	0.000
10	B	10	VAL	0	-0.011	0.005	16.174	-0.003	-0.003	0.000	0.000	0.000	0.000
11	B	11	LEU	0	-0.039	-0.021	18.773	0.033	0.033	0.000	0.000	0.000	0.000
12	B	12	LEU	0	-0.031	-0.004	22.246	-0.007	-0.007	0.000	0.000	0.000	0.000
13	B	13	VAL	0	-0.011	-0.002	24.227	0.006	0.006	0.000	0.000	0.000	0.000
14	B	14	PRO	0	-0.023	-0.008	26.734	0.008	0.008	0.000	0.000	0.000	0.000
15	B	15	GLN	0	-0.064	-0.050	27.816	0.009	0.009	0.000	0.000	0.000	0.000
16	B	16	TYR	0	-0.058	-0.036	32.294	0.001	0.001	0.000	0.000	0.000	0.000
17	B	17	SER	0	0.020	-0.001	35.682	0.002	0.002	0.000	0.000	0.000	0.000
18	B	18	GLU	-1	-0.885	-0.924	37.639	-0.064	-0.064	0.000	0.000	0.000	0.000
19	B	19	VAL	0	-0.078	-0.036	37.644	0.005	0.005	0.000	0.000	0.000	0.000
20	B	20	LEU	0	0.039	0.018	39.316	-0.005	-0.005	0.000	0.000	0.000	0.000
21	B	21	PRO	0	0.074	0.026	37.759	0.002	0.002	0.000	0.000	0.000	0.000
22	B	22	LYS	1	0.820	0.886	39.234	0.066	0.066	0.000	0.000	0.000	0.000
23	B	23	ASP	-1	-0.835	-0.901	41.747	-0.066	-0.066	0.000	0.000	0.000	0.000
24	B	24	VAL	0	-0.040	0.011	35.949	0.003	0.003	0.000	0.000	0.000	0.000
25	B	25	LYS	1	0.828	0.900	38.008	0.070	0.070	0.000	0.000	0.000	0.000
26	B	26	ILE	0	0.026	-0.010	34.931	-0.005	-0.005	0.000	0.000	0.000	0.000
27	B	27	ASP	-1	-0.821	-0.876	35.306	-0.074	-0.074	0.000	0.000	0.000	0.000
28	B	28	THR	0	-0.058	-0.058	31.387	-0.001	-0.001	0.000	0.000	0.000	0.000
29	B	29	ARG	1	0.771	0.865	29.901	0.069	0.069	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.037	-0.011	31.425	-0.009	-0.009	0.000	0.000	0.000	0.000
31	B	31	THR	0	0.009	-0.017	31.028	-0.005	-0.005	0.000	0.000	0.000	0.000
32	B	32	ARG	1	0.913	0.938	30.373	0.029	0.029	0.000	0.000	0.000	0.000
33	B	33	GLN	0	-0.028	-0.030	33.566	-0.002	-0.002	0.000	0.000	0.000	0.000
34	B	34	ILE	0	0.003	0.033	36.014	0.001	0.001	0.000	0.000	0.000	0.000
35	B	35	ARG	1	0.896	0.929	35.753	0.061	0.061	0.000	0.000	0.000	0.000
36	B	36	ILE	0	-0.047	-0.018	33.066	0.002	0.002	0.000	0.000	0.000	0.000
37	B	37	ASN	0	-0.034	-0.041	37.489	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	38	ILE	0	-0.010	0.001	35.506	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.004	0.000	30.968	0.001	0.001	0.000	0.000	0.000	0.000
40	B	40	LEU	0	-0.053	-0.024	30.621	-0.012	-0.012	0.000	0.000	0.000	0.000
41	B	41	VAL	0	0.044	0.020	29.718	0.010	0.010	0.000	0.000	0.000	0.000
42	B	42	SER	0	-0.020	-0.028	30.283	-0.010	-0.010	0.000	0.000	0.000	0.000
43	B	43	ALA	0	0.020	-0.017	28.147	0.004	0.004	0.000	0.000	0.000	0.000
44	B	44	ALA	0	0.066	0.061	29.386	0.007	0.007	0.000	0.000	0.000	0.000
45	B	45	MET	0	-0.047	-0.029	27.713	-0.004	-0.004	0.000	0.000	0.000	0.000
46	B	46	ASP	-1	-0.765	-0.889	30.985	-0.082	-0.082	0.000	0.000	0.000	0.000
47	B	47	THR	0	-0.005	-0.001	31.129	0.002	0.002	0.000	0.000	0.000	0.000
48	B	48	VAL	0	-0.081	-0.045	30.496	-0.003	-0.003	0.000	0.000	0.000	0.000
49	B	49	THR	0	0.018	-0.003	33.175	0.003	0.003	0.000	0.000	0.000	0.000
50	B	50	GLU	-1	-0.784	-0.874	35.776	-0.056	-0.056	0.000	0.000	0.000	0.000
51	B	51	ALA	0	0.016	-0.005	39.160	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	52	ALA	0	-0.022	-0.005	42.149	0.000	0.000	0.000	0.000	0.000	0.000
53	B	53	LEU	0	0.025	0.013	35.529	0.000	0.000	0.000	0.000	0.000	0.000
54	B	54	ALA	0	0.010	-0.003	38.379	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	55	LYS	1	0.847	0.916	39.338	0.048	0.048	0.000	0.000	0.000	0.000
56	B	56	ALA	0	-0.013	-0.012	41.023	0.001	0.001	0.000	0.000	0.000	0.000
57	B	57	LEU	0	0.024	0.019	34.554	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	58	ALA	0	0.036	0.034	39.198	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	59	ARG	1	0.900	0.959	40.790	0.056	0.056	0.000	0.000	0.000	0.000
60	B	60	GLU	-1	-0.797	-0.892	39.878	-0.070	-0.070	0.000	0.000	0.000	0.000
61	B	61	GLY	0	0.010	0.005	40.159	-0.002	-0.002	0.000	0.000	0.000	0.000
62	B	62	GLY	0	0.011	0.004	36.259	-0.002	-0.002	0.000	0.000	0.000	0.000
63	B	63	ILE	0	0.008	-0.002	34.263	0.006	0.006	0.000	0.000	0.000	0.000
64	B	64	GLY	0	0.034	0.022	34.493	-0.008	-0.008	0.000	0.000	0.000	0.000
65	B	65	ILE	0	-0.035	-0.010	31.302	0.006	0.006	0.000	0.000	0.000	0.000
66	B	66	ILE	0	-0.013	-0.011	33.914	-0.004	-0.004	0.000	0.000	0.000	0.000
67	B	67	HIS	0	-0.021	-0.018	33.118	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	68	LYS	1	0.864	0.910	28.459	0.080	0.080	0.000	0.000	0.000	0.000
69	B	69	ASN	0	-0.091	-0.037	31.557	0.007	0.007	0.000	0.000	0.000	0.000
70	B	70	LEU	0	-0.013	-0.007	35.439	0.001	0.001	0.000	0.000	0.000	0.000
71	B	71	THR	0	0.047	0.015	38.687	0.000	0.000	0.000	0.000	0.000	0.000
72	B	72	PRO	0	0.059	0.021	40.035	-0.003	-0.003	0.000	0.000	0.000	0.000
73	B	73	ASP	-1	-0.862	-0.914	41.561	-0.026	-0.026	0.000	0.000	0.000	0.000
74	B	74	GLU	-1	-0.745	-0.831	42.617	-0.041	-0.041	0.000	0.000	0.000	0.000
75	B	75	GLN	0	-0.028	-0.025	35.581	0.001	0.001	0.000	0.000	0.000	0.000
76	B	76	ALA	0	0.041	0.023	41.030	-0.002	-0.002	0.000	0.000	0.000	0.000
77	B	77	ARG	1	0.839	0.890	43.579	0.038	0.038	0.000	0.000	0.000	0.000
78	B	78	GLN	0	-0.011	-0.018	41.520	-0.003	-0.003	0.000	0.000	0.000	0.000
79	B	79	VAL	0	0.039	0.018	40.433	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	80	SER	0	-0.001	-0.015	42.941	0.001	0.001	0.000	0.000	0.000	0.000
81	B	81	ILE	0	-0.050	-0.001	45.770	0.000	0.000	0.000	0.000	0.000	0.000
82	B	82	VAL	0	-0.067	-0.012	41.665	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	83	LYS	1	0.677	0.802	43.318	0.045	0.045	0.000	0.000	0.000	0.000
84	B	199	SER	0	0.003	-0.008	55.825	0.001	0.001	0.000	0.000	0.000	0.000
85	B	200	VAL	0	0.054	0.012	52.003	-0.002	-0.002	0.000	0.000	0.000	0.000
86	B	201	ILE	0	-0.009	-0.018	51.539	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	202	GLU	-1	-0.943	-0.950	49.778	-0.054	-0.054	0.000	0.000	0.000	0.000
88	B	203	HIS	0	-0.063	-0.038	46.545	-0.002	-0.002	0.000	0.000	0.000	0.000
89	B	204	PRO	0	0.002	0.005	46.964	0.001	0.001	0.000	0.000	0.000	0.000
90	B	205	ASN	0	0.011	-0.004	42.391	0.002	0.002	0.000	0.000	0.000	0.000
91	B	206	ALA	0	-0.007	0.017	42.721	-0.002	-0.002	0.000	0.000	0.000	0.000
92	B	207	ALA	0	-0.023	0.005	40.211	0.002	0.002	0.000	0.000	0.000	0.000
93	B	208	ARG	1	0.884	0.915	42.174	0.047	0.047	0.000	0.000	0.000	0.000
94	B	209	ASP	-1	-0.696	-0.835	43.956	-0.038	-0.038	0.000	0.000	0.000	0.000
95	B	210	GLU	-1	-0.936	-0.972	44.961	-0.030	-0.030	0.000	0.000	0.000	0.000
96	B	211	LYS	1	0.887	0.945	47.522	0.030	0.030	0.000	0.000	0.000	0.000
97	B	212	GLY	0	0.016	0.023	48.625	0.001	0.001	0.000	0.000	0.000	0.000
98	B	213	ARG	1	0.841	0.909	46.471	0.034	0.034	0.000	0.000	0.000	0.000
99	B	214	LEU	0	-0.034	0.002	43.657	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	215	LEU	0	0.008	0.024	39.141	0.002	0.002	0.000	0.000	0.000	0.000
101	B	216	VAL	0	-0.052	-0.039	38.879	-0.004	-0.004	0.000	0.000	0.000	0.000
102	B	217	GLY	0	0.059	0.020	35.573	0.003	0.003	0.000	0.000	0.000	0.000
103	B	218	ALA	0	-0.024	-0.005	35.696	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	219	ALA	0	0.000	0.017	31.268	0.000	0.000	0.000	0.000	0.000	0.000
105	B	220	VAL	0	0.055	0.033	31.957	0.005	0.005	0.000	0.000	0.000	0.000
106	B	221	GLY	0	-0.011	-0.010	29.713	-0.007	-0.007	0.000	0.000	0.000	0.000
107	B	222	THR	0	0.053	0.011	27.815	0.000	0.000	0.000	0.000	0.000	0.000
108	B	223	SER	0	-0.100	-0.050	30.858	0.005	0.005	0.000	0.000	0.000	0.000
109	B	224	PRO	0	0.049	0.014	33.199	0.000	0.000	0.000	0.000	0.000	0.000
110	B	225	GLU	-1	-0.773	-0.837	36.072	-0.027	-0.027	0.000	0.000	0.000	0.000
111	B	226	THR	0	-0.074	-0.043	33.587	-0.004	-0.004	0.000	0.000	0.000	0.000
112	B	227	MET	0	0.079	0.028	36.344	-0.003	-0.003	0.000	0.000	0.000	0.000
113	B	228	GLU	-1	-0.871	-0.917	39.192	-0.021	-0.021	0.000	0.000	0.000	0.000
114	B	229	ARG	1	0.822	0.877	36.307	0.037	0.037	0.000	0.000	0.000	0.000
115	B	230	VAL	0	0.021	0.015	36.671	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	231	GLU	-1	-0.773	-0.847	39.355	-0.017	-0.017	0.000	0.000	0.000	0.000
117	B	232	LYS	1	0.796	0.862	43.071	0.022	0.022	0.000	0.000	0.000	0.000
118	B	233	LEU	0	-0.031	-0.013	37.751	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	234	VAL	0	0.032	0.013	40.925	-0.002	-0.002	0.000	0.000	0.000	0.000
120	B	235	LYS	1	0.823	0.900	43.191	0.016	0.016	0.000	0.000	0.000	0.000
121	B	236	ALA	0	-0.037	-0.003	44.169	0.000	0.000	0.000	0.000	0.000	0.000
122	B	237	GLY	0	-0.069	-0.034	45.241	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	238	VAL	0	-0.053	-0.027	38.515	-0.002	-0.002	0.000	0.000	0.000	0.000
124	B	239	ASP	-1	-0.748	-0.854	39.399	-0.044	-0.044	0.000	0.000	0.000	0.000
125	B	240	VAL	0	-0.014	-0.004	33.765	0.000	0.000	0.000	0.000	0.000	0.000
126	B	241	ILE	0	0.021	0.012	33.566	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	242	VAL	0	-0.004	-0.012	28.668	-0.003	-0.003	0.000	0.000	0.000	0.000
128	B	243	ILE	0	0.016	0.008	27.524	0.001	0.001	0.000	0.000	0.000	0.000
129	B	244	ASP	-1	-0.853	-0.924	26.811	-0.111	-0.111	0.000	0.000	0.000	0.000
130	B	245	THR	0	-0.027	-0.018	23.836	0.006	0.006	0.000	0.000	0.000	0.000
131	B	246	ALA	0	0.014	0.005	19.930	-0.011	-0.011	0.000	0.000	0.000	0.000
132	B	247	HIS	0	-0.010	-0.015	17.060	-0.044	-0.044	0.000	0.000	0.000	0.000
133	B	248	GLY	0	0.064	0.029	20.001	0.020	0.020	0.000	0.000	0.000	0.000
134	B	249	HIS	0	0.012	0.014	16.694	0.003	0.003	0.000	0.000	0.000	0.000
135	B	250	SER	0	-0.030	-0.023	19.748	0.017	0.017	0.000	0.000	0.000	0.000
136	B	251	ARG	1	0.912	0.942	22.377	-0.051	-0.051	0.000	0.000	0.000	0.000
137	B	252	ARG	1	0.978	0.992	25.667	-0.011	-0.011	0.000	0.000	0.000	0.000
138	B	253	VAL	0	0.022	0.036	24.337	-0.002	-0.002	0.000	0.000	0.000	0.000
139	B	254	ILE	0	0.016	0.019	23.427	-0.002	-0.002	0.000	0.000	0.000	0.000
140	B	255	GLU	-1	-0.796	-0.900	27.495	0.025	0.025	0.000	0.000	0.000	0.000
141	B	256	THR	0	-0.059	-0.039	30.042	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	257	LEU	0	-0.029	-0.029	28.247	-0.003	-0.003	0.000	0.000	0.000	0.000
143	B	258	GLU	-1	-0.919	-0.960	30.585	0.020	0.020	0.000	0.000	0.000	0.000
144	B	259	MET	0	-0.032	-0.014	33.258	0.000	0.000	0.000	0.000	0.000	0.000
145	B	260	ILE	0	-0.018	-0.016	33.302	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	261	LYS	1	0.821	0.903	34.301	0.024	0.024	0.000	0.000	0.000	0.000
147	B	262	ALA	0	-0.022	-0.005	36.513	0.001	0.001	0.000	0.000	0.000	0.000
148	B	263	ASP	-1	-0.906	-0.953	38.887	-0.004	-0.004	0.000	0.000	0.000	0.000
149	B	264	TYR	0	-0.089	-0.081	39.654	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	265	PRO	0	0.027	0.018	38.985	-0.003	-0.003	0.000	0.000	0.000	0.000
151	B	266	ASP	-1	-0.938	-0.978	39.020	-0.017	-0.017	0.000	0.000	0.000	0.000
152	B	267	LEU	0	-0.050	-0.013	37.255	-0.004	-0.004	0.000	0.000	0.000	0.000
153	B	268	PRO	0	-0.047	-0.016	35.831	0.000	0.000	0.000	0.000	0.000	0.000
154	B	269	VAL	0	0.022	0.004	31.112	-0.003	-0.003	0.000	0.000	0.000	0.000
155	B	270	VAL	0	-0.025	-0.009	27.599	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	271	ALA	0	0.032	0.027	26.633	0.003	0.003	0.000	0.000	0.000	0.000
157	B	272	GLY	0	0.024	0.021	22.975	-0.009	-0.009	0.000	0.000	0.000	0.000
158	B	273	ASN	0	-0.045	-0.010	19.943	0.034	0.034	0.000	0.000	0.000	0.000
159	B	274	VAL	0	0.011	-0.008	17.890	0.008	0.008	0.000	0.000	0.000	0.000
160	B	275	ALA	0	0.001	-0.008	13.826	-0.024	-0.024	0.000	0.000	0.000	0.000
161	B	276	THR	0	0.007	-0.017	12.485	-0.068	-0.068	0.000	0.000	0.000	0.000
162	B	277	PRO	0	0.098	0.056	12.930	0.010	0.010	0.000	0.000	0.000	0.000
163	B	278	GLU	-1	-0.816	-0.896	13.260	0.092	0.092	0.000	0.000	0.000	0.000
164	B	279	GLY	0	-0.005	-0.005	16.720	0.003	0.003	0.000	0.000	0.000	0.000
165	B	280	THR	0	-0.019	-0.031	18.191	-0.008	-0.008	0.000	0.000	0.000	0.000
166	B	281	GLU	-1	-0.789	-0.872	19.802	0.063	0.063	0.000	0.000	0.000	0.000
167	B	282	ALA	0	-0.051	-0.019	20.965	0.004	0.004	0.000	0.000	0.000	0.000
168	B	283	LEU	0	0.008	-0.007	22.674	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	284	ILE	0	-0.012	-0.005	23.671	-0.001	-0.001	0.000	0.000	0.000	0.000
170	B	285	LYS	1	0.798	0.890	23.291	-0.056	-0.056	0.000	0.000	0.000	0.000
171	B	286	ALA	0	0.020	0.025	27.246	0.003	0.003	0.000	0.000	0.000	0.000
172	B	287	GLY	0	0.024	0.014	29.052	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	288	ALA	0	-0.047	-0.010	27.328	-0.005	-0.005	0.000	0.000	0.000	0.000
174	B	289	ASP	-1	-0.765	-0.853	29.413	-0.030	-0.030	0.000	0.000	0.000	0.000
175	B	290	ALA	0	0.031	-0.001	28.321	-0.003	-0.003	0.000	0.000	0.000	0.000
176	B	291	VAL	0	-0.008	0.009	22.034	0.005	0.005	0.000	0.000	0.000	0.000
177	B	292	LYS	1	0.779	0.882	23.513	0.120	0.120	0.000	0.000	0.000	0.000
178	B	293	VAL	0	0.009	-0.012	17.760	0.002	0.002	0.000	0.000	0.000	0.000
179	B	294	GLY	0	0.038	0.018	17.609	-0.011	-0.011	0.000	0.000	0.000	0.000
180	B	295	VAL	0	0.007	0.011	14.535	0.030	0.030	0.000	0.000	0.000	0.000
181	B	296	GLY	0	0.056	0.023	13.942	-0.064	-0.064	0.000	0.000	0.000	0.000
182	B	297	PRO	0	-0.028	0.032	14.128	-0.096	-0.096	0.000	0.000	0.000	0.000
183	B	298	GLY	0	0.036	-0.004	16.371	0.050	0.050	0.000	0.000	0.000	0.000
184	B	299	SER	0	-0.008	-0.020	14.605	-0.037	-0.037	0.000	0.000	0.000	0.000
185	B	300	ILE	0	0.035	0.015	14.711	-0.027	-0.027	0.000	0.000	0.000	0.000
186	B	301	CYS	0	-0.059	0.000	16.056	0.043	0.043	0.000	0.000	0.000	0.000
187	B	302	THR	0	0.074	0.011	17.005	-0.023	-0.023	0.000	0.000	0.000	0.000
188	B	303	THR	0	0.025	0.018	14.815	0.005	0.005	0.000	0.000	0.000	0.000
189	B	304	ARG	1	0.924	0.951	12.062	0.663	0.663	0.000	0.000	0.000	0.000
190	B	305	VAL	0	-0.030	-0.004	12.840	-0.008	-0.008	0.000	0.000	0.000	0.000
191	B	306	VAL	0	-0.048	-0.024	15.199	0.025	0.025	0.000	0.000	0.000	0.000
192	B	307	ALA	0	-0.022	-0.012	15.026	0.031	0.031	0.000	0.000	0.000	0.000
193	B	308	GLY	0	0.030	0.031	11.086	0.035	0.035	0.000	0.000	0.000	0.000
194	B	309	VAL	0	-0.047	-0.021	9.458	-0.097	-0.097	0.000	0.000	0.000	0.000
195	B	310	GLY	0	-0.003	-0.030	10.019	0.040	0.040	0.000	0.000	0.000	0.000
196	B	311	VAL	0	-0.033	-0.004	9.291	-0.155	-0.155	0.000	0.000	0.000	0.000
197	B	312	PRO	0	-0.057	-0.023	9.228	0.148	0.148	0.000	0.000	0.000	0.000
198	B	313	GLN	0	0.056	0.004	12.129	-0.006	-0.006	0.000	0.000	0.000	0.000
199	B	314	LEU	0	-0.002	0.028	15.160	0.059	0.059	0.000	0.000	0.000	0.000
200	B	315	THR	0	0.039	0.011	10.084	0.001	0.001	0.000	0.000	0.000	0.000
201	B	316	ALA	0	0.022	0.027	13.441	0.070	0.070	0.000	0.000	0.000	0.000
202	B	317	VAL	0	-0.024	-0.020	14.901	0.072	0.072	0.000	0.000	0.000	0.000
203	B	318	MET	0	0.000	0.023	14.598	0.054	0.054	0.000	0.000	0.000	0.000
204	B	319	GLU	-1	-0.798	-0.881	10.534	-0.368	-0.368	0.000	0.000	0.000	0.000
205	B	320	CYS	0	-0.052	-0.011	15.357	0.044	0.044	0.000	0.000	0.000	0.000
206	B	321	SER	0	-0.009	-0.025	17.951	0.041	0.041	0.000	0.000	0.000	0.000
207	B	322	GLU	-1	-0.905	-0.949	16.919	0.011	0.011	0.000	0.000	0.000	0.000
208	B	323	VAL	0	0.026	0.009	17.952	0.024	0.024	0.000	0.000	0.000	0.000
209	B	324	ALA	0	0.026	0.004	20.577	0.012	0.012	0.000	0.000	0.000	0.000
210	B	325	ARG	1	0.939	0.973	20.597	0.126	0.126	0.000	0.000	0.000	0.000
211	B	326	LYS	1	0.795	0.913	19.254	-0.016	-0.016	0.000	0.000	0.000	0.000
212	B	327	TYR	0	-0.093	-0.071	23.311	0.010	0.010	0.000	0.000	0.000	0.000
213	B	328	ASP	-1	-0.866	-0.896	27.792	-0.049	-0.049	0.000	0.000	0.000	0.000
214	B	329	VAL	0	-0.044	-0.012	26.587	0.000	0.000	0.000	0.000	0.000	0.000
215	B	330	PRO	0	-0.011	0.020	26.494	-0.008	-0.008	0.000	0.000	0.000	0.000
216	B	331	ILE	0	0.008	0.006	21.598	0.000	0.000	0.000	0.000	0.000	0.000
217	B	332	ILE	0	-0.005	0.000	24.807	-0.004	-0.004	0.000	0.000	0.000	0.000
218	B	333	ALA	0	0.015	-0.003	21.776	-0.009	-0.009	0.000	0.000	0.000	0.000
219	B	334	ASP	-1	-0.804	-0.900	21.691	-0.163	-0.163	0.000	0.000	0.000	0.000
220	B	335	GLY	0	0.052	0.014	20.721	-0.022	-0.022	0.000	0.000	0.000	0.000
221	B	336	GLY	0	-0.026	-0.037	19.774	-0.022	-0.022	0.000	0.000	0.000	0.000
222	B	337	ILE	0	-0.011	0.003	20.698	-0.010	-0.010	0.000	0.000	0.000	0.000
223	B	338	ARG	1	0.809	0.897	21.215	0.316	0.316	0.000	0.000	0.000	0.000
224	B	339	TYR	0	0.002	-0.009	24.184	0.017	0.017	0.000	0.000	0.000	0.000
225	B	340	SER	0	0.087	0.047	26.938	-0.007	-0.007	0.000	0.000	0.000	0.000
226	B	341	GLY	0	-0.020	-0.012	26.904	0.002	0.002	0.000	0.000	0.000	0.000
227	B	342	ASP	-1	-0.756	-0.890	22.872	-0.294	-0.294	0.000	0.000	0.000	0.000
228	B	343	ILE	0	0.029	0.018	24.037	-0.009	-0.009	0.000	0.000	0.000	0.000
229	B	344	VAL	0	0.008	0.014	26.317	0.002	0.002	0.000	0.000	0.000	0.000
230	B	345	LYS	1	0.852	0.931	20.939	0.333	0.333	0.000	0.000	0.000	0.000
231	B	346	ALA	0	0.010	0.002	21.828	-0.008	-0.008	0.000	0.000	0.000	0.000
232	B	347	LEU	0	-0.017	-0.007	22.897	0.007	0.007	0.000	0.000	0.000	0.000
233	B	348	ALA	0	0.012	0.004	24.057	0.011	0.011	0.000	0.000	0.000	0.000
234	B	349	ALA	0	-0.032	-0.017	19.398	0.003	0.003	0.000	0.000	0.000	0.000
235	B	350	GLY	0	-0.007	-0.011	20.564	0.000	0.000	0.000	0.000	0.000	0.000
236	B	351	ALA	0	-0.042	-0.014	23.074	0.017	0.017	0.000	0.000	0.000	0.000
237	B	352	GLU	-1	-0.781	-0.871	24.567	-0.082	-0.082	0.000	0.000	0.000	0.000
238	B	353	SER	0	0.022	0.016	27.368	0.008	0.008	0.000	0.000	0.000	0.000
239	B	354	VAL	0	-0.006	0.000	25.282	-0.014	-0.014	0.000	0.000	0.000	0.000
240	B	355	MET	0	-0.008	0.026	25.725	0.014	0.014	0.000	0.000	0.000	0.000
241	B	356	VAL	0	-0.021	-0.021	25.885	-0.018	-0.018	0.000	0.000	0.000	0.000
242	B	357	GLY	0	0.077	0.023	27.362	0.013	0.013	0.000	0.000	0.000	0.000
243	B	358	SER	0	-0.006	-0.014	26.258	0.009	0.009	0.000	0.000	0.000	0.000
244	B	359	ILE	0	-0.003	-0.006	27.790	0.009	0.009	0.000	0.000	0.000	0.000
245	B	360	PHE	0	0.057	0.018	30.695	0.007	0.007	0.000	0.000	0.000	0.000
246	B	361	ALA	0	0.031	0.034	31.698	0.008	0.008	0.000	0.000	0.000	0.000
247	B	362	GLY	0	-0.039	-0.028	33.626	0.005	0.005	0.000	0.000	0.000	0.000
248	B	363	THR	0	-0.022	-0.004	35.973	0.004	0.004	0.000	0.000	0.000	0.000
249	B	364	GLU	-1	-0.746	-0.838	38.514	-0.067	-0.067	0.000	0.000	0.000	0.000
250	B	365	GLU	-1	-0.813	-0.911	40.497	-0.074	-0.074	0.000	0.000	0.000	0.000
251	B	366	ALA	0	-0.024	0.010	36.563	0.002	0.002	0.000	0.000	0.000	0.000
252	B	367	PRO	0	-0.031	-0.025	36.780	0.002	0.002	0.000	0.000	0.000	0.000
253	B	368	GLY	0	0.005	0.017	38.700	0.003	0.003	0.000	0.000	0.000	0.000
254	B	369	GLU	-1	-0.887	-0.925	40.235	-0.053	-0.053	0.000	0.000	0.000	0.000
255	B	370	THR	0	-0.069	-0.073	41.854	-0.005	-0.005	0.000	0.000	0.000	0.000
256	B	371	ILE	0	0.009	0.011	40.972	0.003	0.003	0.000	0.000	0.000	0.000
257	B	372	LEU	0	-0.020	-0.019	43.781	-0.004	-0.004	0.000	0.000	0.000	0.000
258	B	373	TYR	0	0.023	0.009	41.366	0.004	0.004	0.000	0.000	0.000	0.000
259	B	374	GLN	0	0.013	-0.008	42.995	-0.006	-0.006	0.000	0.000	0.000	0.000
260	B	375	GLY	0	0.006	0.008	44.856	-0.002	-0.002	0.000	0.000	0.000	0.000
261	B	376	ARG	1	0.940	0.982	39.925	0.086	0.086	0.000	0.000	0.000	0.000
262	B	377	LYS	1	0.866	0.956	42.678	0.072	0.072	0.000	0.000	0.000	0.000
263	B	378	TYR	0	-0.010	-0.023	36.989	-0.005	-0.005	0.000	0.000	0.000	0.000
264	B	379	LYS	1	0.806	0.904	37.269	0.078	0.078	0.000	0.000	0.000	0.000
265	B	380	ALA	0	-0.005	-0.007	37.343	-0.006	-0.006	0.000	0.000	0.000	0.000
266	B	381	TYR	0	0.006	0.000	31.609	0.000	0.000	0.000	0.000	0.000	0.000
267	B	382	ARG	1	0.909	0.918	36.194	0.061	0.061	0.000	0.000	0.000	0.000
268	B	383	GLY	0	0.011	0.016	32.860	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	384	MET	0	-0.049	-0.017	29.891	0.006	0.006	0.000	0.000	0.000	0.000
270	B	410	GLY	0	0.011	0.000	33.779	0.002	0.002	0.000	0.000	0.000	0.000
271	B	411	ILE	0	-0.071	-0.028	29.775	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	412	GLU	-1	-0.798	-0.891	33.215	-0.061	-0.061	0.000	0.000	0.000	0.000
273	B	413	GLY	0	-0.026	-0.009	34.183	-0.004	-0.004	0.000	0.000	0.000	0.000
274	B	414	MET	0	-0.023	0.001	34.422	0.003	0.003	0.000	0.000	0.000	0.000
275	B	415	VAL	0	-0.008	0.007	31.843	-0.008	-0.008	0.000	0.000	0.000	0.000
276	B	416	PRO	0	-0.002	-0.011	33.454	0.006	0.006	0.000	0.000	0.000	0.000
277	B	417	TYR	0	-0.016	-0.026	36.251	-0.005	-0.005	0.000	0.000	0.000	0.000
278	B	418	LYS	1	0.835	0.915	32.358	0.124	0.124	0.000	0.000	0.000	0.000
279	B	419	GLY	0	0.029	0.023	38.141	-0.001	-0.001	0.000	0.000	0.000	0.000
280	B	420	THR	0	-0.050	-0.047	40.695	0.000	0.000	0.000	0.000	0.000	0.000
281	B	421	VAL	0	0.010	-0.021	37.857	-0.005	-0.005	0.000	0.000	0.000	0.000
282	B	422	LYS	1	0.830	0.910	38.826	0.063	0.063	0.000	0.000	0.000	0.000
283	B	423	ASP	-1	-0.808	-0.874	40.697	-0.082	-0.082	0.000	0.000	0.000	0.000
284	B	424	VAL	0	-0.018	-0.005	34.455	-0.005	-0.005	0.000	0.000	0.000	0.000
285	B	425	VAL	0	0.001	-0.003	35.923	-0.007	-0.007	0.000	0.000	0.000	0.000
286	B	426	HIS	0	0.015	0.023	36.739	-0.007	-0.007	0.000	0.000	0.000	0.000
287	B	427	GLN	0	0.041	0.024	32.767	-0.006	-0.006	0.000	0.000	0.000	0.000
288	B	428	LEU	0	-0.032	-0.026	30.661	-0.007	-0.007	0.000	0.000	0.000	0.000
289	B	429	VAL	0	-0.005	-0.005	33.224	-0.006	-0.006	0.000	0.000	0.000	0.000
290	B	430	GLY	0	0.016	0.009	35.696	0.001	0.001	0.000	0.000	0.000	0.000
291	B	431	GLY	0	-0.059	-0.035	32.680	-0.001	-0.001	0.000	0.000	0.000	0.000
292	B	432	LEU	0	-0.001	-0.007	30.171	-0.006	-0.006	0.000	0.000	0.000	0.000
293	B	433	ARG	1	0.875	0.922	32.524	0.089	0.089	0.000	0.000	0.000	0.000
294	B	434	SER	0	-0.020	-0.013	34.229	0.003	0.003	0.000	0.000	0.000	0.000
295	B	435	GLY	0	0.021	0.015	30.734	-0.001	-0.001	0.000	0.000	0.000	0.000
296	B	436	MET	0	-0.021	-0.013	31.488	-0.003	-0.003	0.000	0.000	0.000	0.000
297	B	437	GLY	0	0.018	0.015	32.826	0.005	0.005	0.000	0.000	0.000	0.000
298	B	438	TYR	0	-0.043	-0.020	31.827	0.005	0.005	0.000	0.000	0.000	0.000
299	B	439	ILE	0	-0.023	-0.003	27.866	-0.002	-0.002	0.000	0.000	0.000	0.000
300	B	440	GLY	0	0.035	0.027	31.781	0.004	0.004	0.000	0.000	0.000	0.000
301	B	441	ALA	0	-0.082	-0.025	31.938	0.006	0.006	0.000	0.000	0.000	0.000
302	B	442	ARG	1	0.976	0.976	34.088	0.070	0.070	0.000	0.000	0.000	0.000
303	B	443	THR	0	-0.004	-0.018	35.074	0.002	0.002	0.000	0.000	0.000	0.000
304	B	444	ILE	0	0.048	0.015	29.703	-0.005	-0.005	0.000	0.000	0.000	0.000
305	B	445	LYS	1	0.829	0.908	29.316	0.086	0.086	0.000	0.000	0.000	0.000
306	B	446	GLU	-1	-0.733	-0.847	30.184	-0.086	-0.086	0.000	0.000	0.000	0.000
307	B	447	LEU	0	-0.034	-0.024	27.722	-0.005	-0.005	0.000	0.000	0.000	0.000
308	B	448	GLN	0	-0.044	-0.025	25.758	0.003	0.003	0.000	0.000	0.000	0.000
309	B	449	GLU	-1	-0.971	-0.969	25.718	-0.084	-0.084	0.000	0.000	0.000	0.000
310	B	450	LYS	1	0.908	0.957	27.839	0.096	0.096	0.000	0.000	0.000	0.000
311	B	451	ALA	0	-0.025	0.014	24.046	-0.008	-0.008	0.000	0.000	0.000	0.000
312	B	452	VAL	0	0.034	0.022	23.284	-0.004	-0.004	0.000	0.000	0.000	0.000
313	B	453	PHE	0	-0.001	-0.016	19.280	-0.009	-0.009	0.000	0.000	0.000	0.000
314	B	454	VAL	0	-0.010	-0.005	19.734	0.000	0.000	0.000	0.000	0.000	0.000
315	B	455	LYS	1	0.856	0.906	11.025	1.114	1.114	0.000	0.000	0.000	0.000
316	B	456	ILE	0	-0.039	-0.018	17.250	0.042	0.042	0.000	0.000	0.000	0.000
317	B	457	THR	0	-0.006	-0.004	16.246	-0.043	-0.043	0.000	0.000	0.000	0.000

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