FMO DATABASE

FMODB ID: 14G5Z

Calculation Name: 4U7U-I-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U7U

Chain ID: I

ChEMBL ID:

UniProt ID: Q46898

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	355
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5314857.308298
FMO2-HF: Nuclear repulsion	5175771.544626
FMO2-HF: Total energy	-139085.763672
FMO2-MP2: Total energy	-139485.971415

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(I:1:MET)

Summations of interaction energy for fragment #1(I: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.
-6.799	-3.537	5.736	-2.917	-6.081	0.01

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.009

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	I	3	ASN	0	0.013	-0.008	3.788	0.923	3.532	-0.018	-1.259	-1.332	0.009
4	I	4	PHE	0	0.005	0.006	6.293	0.583	0.583	0.000	0.000	0.000	0.000
5	I	5	ILE	0	0.005	0.015	8.181	-0.181	-0.181	0.000	0.000	0.000	0.000
6	I	6	ASN	0	-0.031	-0.025	9.908	0.072	0.072	0.000	0.000	0.000	0.000
7	I	7	ILE	0	0.016	0.001	13.331	0.009	0.009	0.000	0.000	0.000	0.000
8	I	8	HIS	0	0.044	0.027	15.520	-0.001	-0.001	0.000	0.000	0.000	0.000
9	I	9	VAL	0	-0.008	-0.001	19.141	0.013	0.013	0.000	0.000	0.000	0.000
10	I	10	LEU	0	0.005	0.008	22.192	-0.015	-0.015	0.000	0.000	0.000	0.000
11	I	11	ILE	0	-0.045	-0.022	25.683	0.008	0.008	0.000	0.000	0.000	0.000
12	I	12	SER	0	0.047	0.026	28.032	-0.010	-0.010	0.000	0.000	0.000	0.000
13	I	13	HIS	1	0.846	0.919	30.300	-0.064	-0.064	0.000	0.000	0.000	0.000
14	I	14	SER	0	0.047	0.022	34.137	-0.005	-0.005	0.000	0.000	0.000	0.000
15	I	15	PRO	0	0.044	0.038	35.981	0.005	0.005	0.000	0.000	0.000	0.000
16	I	16	SER	0	0.054	0.020	37.710	-0.003	-0.003	0.000	0.000	0.000	0.000
17	I	17	CYS	0	0.001	-0.002	39.405	0.004	0.004	0.000	0.000	0.000	0.000
18	I	18	LEU	0	-0.029	0.003	34.335	0.004	0.004	0.000	0.000	0.000	0.000
19	I	19	ASN	0	-0.032	-0.039	34.448	0.002	0.002	0.000	0.000	0.000	0.000
20	I	20	ARG	1	0.937	0.967	36.708	-0.052	-0.052	0.000	0.000	0.000	0.000
21	I	21	ASP	-1	-0.845	-0.919	39.514	0.037	0.037	0.000	0.000	0.000	0.000
22	I	22	ASP	-1	-0.946	-0.972	41.182	0.034	0.034	0.000	0.000	0.000	0.000
23	I	23	MET	0	0.018	0.003	44.249	-0.001	-0.001	0.000	0.000	0.000	0.000
24	I	24	ASN	0	-0.063	-0.019	45.047	0.002	0.002	0.000	0.000	0.000	0.000
25	I	25	MET	0	0.060	0.036	43.525	-0.001	-0.001	0.000	0.000	0.000	0.000
26	I	26	GLN	0	-0.029	-0.001	36.107	0.006	0.006	0.000	0.000	0.000	0.000
27	I	27	LYS	1	0.907	0.947	35.073	-0.059	-0.059	0.000	0.000	0.000	0.000
28	I	28	ASP	-1	-0.780	-0.883	36.254	0.023	0.023	0.000	0.000	0.000	0.000
29	I	29	ALA	0	0.009	0.004	33.617	0.002	0.002	0.000	0.000	0.000	0.000
30	I	30	ILE	0	0.014	0.027	35.637	-0.001	-0.001	0.000	0.000	0.000	0.000
31	I	31	PHE	0	0.000	-0.005	28.236	0.000	0.000	0.000	0.000	0.000	0.000
32	I	32	GLY	0	0.079	0.048	33.695	0.002	0.002	0.000	0.000	0.000	0.000
33	I	33	GLY	0	-0.026	0.002	34.782	-0.001	-0.001	0.000	0.000	0.000	0.000
34	I	34	LYS	1	0.859	0.919	37.049	0.010	0.010	0.000	0.000	0.000	0.000
35	I	35	ARG	1	0.817	0.882	37.074	-0.019	-0.019	0.000	0.000	0.000	0.000
36	I	36	ARG	1	0.774	0.893	31.936	0.008	0.008	0.000	0.000	0.000	0.000
37	I	37	VAL	0	0.021	0.009	35.310	0.002	0.002	0.000	0.000	0.000	0.000
38	I	38	ARG	1	0.831	0.885	31.378	-0.034	-0.034	0.000	0.000	0.000	0.000
39	I	39	ILE	0	-0.050	-0.018	30.245	0.003	0.003	0.000	0.000	0.000	0.000
40	I	40	SER	0	0.002	-0.010	29.929	0.001	0.001	0.000	0.000	0.000	0.000
41	I	41	SER	0	0.059	0.023	25.572	0.007	0.007	0.000	0.000	0.000	0.000
42	I	42	GLN	0	0.066	0.030	27.157	0.015	0.015	0.000	0.000	0.000	0.000
43	I	43	SER	0	-0.023	-0.011	29.410	0.006	0.006	0.000	0.000	0.000	0.000
44	I	44	LEU	0	0.009	0.007	25.503	0.005	0.005	0.000	0.000	0.000	0.000
45	I	45	LYS	1	0.988	0.998	22.971	-0.147	-0.147	0.000	0.000	0.000	0.000
46	I	46	ARG	1	0.916	0.960	26.209	-0.095	-0.095	0.000	0.000	0.000	0.000
47	I	47	ALA	0	-0.024	-0.010	29.163	0.000	0.000	0.000	0.000	0.000	0.000
48	I	48	MET	0	0.039	0.013	22.407	0.005	0.005	0.000	0.000	0.000	0.000
49	I	49	ARG	1	0.921	0.984	26.041	-0.155	-0.155	0.000	0.000	0.000	0.000
50	I	50	LYS	1	0.861	0.908	27.024	-0.140	-0.140	0.000	0.000	0.000	0.000
51	I	51	SER	0	0.008	0.022	26.941	-0.005	-0.005	0.000	0.000	0.000	0.000
52	I	52	GLY	0	0.055	0.013	28.643	0.007	0.007	0.000	0.000	0.000	0.000
53	I	53	TYR	0	0.030	-0.009	20.777	-0.002	-0.002	0.000	0.000	0.000	0.000
54	I	54	TYR	0	0.067	0.015	22.510	0.026	0.026	0.000	0.000	0.000	0.000
55	I	55	ALA	0	-0.032	-0.014	24.428	0.014	0.014	0.000	0.000	0.000	0.000
56	I	56	GLN	0	-0.054	-0.014	26.017	0.001	0.001	0.000	0.000	0.000	0.000
57	I	57	ASN	0	-0.069	-0.041	21.101	0.012	0.012	0.000	0.000	0.000	0.000
58	I	58	ILE	0	-0.065	-0.014	18.455	0.038	0.038	0.000	0.000	0.000	0.000
59	I	59	GLY	0	0.060	0.027	21.209	0.012	0.012	0.000	0.000	0.000	0.000
60	I	60	GLU	-1	-0.917	-0.950	23.990	0.144	0.144	0.000	0.000	0.000	0.000
61	I	61	SER	0	-0.075	-0.019	25.493	0.007	0.007	0.000	0.000	0.000	0.000
62	I	62	SER	0	0.002	-0.039	26.558	-0.018	-0.018	0.000	0.000	0.000	0.000
63	I	63	LEU	0	-0.028	-0.008	28.143	-0.008	-0.008	0.000	0.000	0.000	0.000
64	I	64	ARG	1	0.796	0.876	25.857	-0.171	-0.171	0.000	0.000	0.000	0.000
65	I	65	THR	0	0.041	0.010	32.949	-0.007	-0.007	0.000	0.000	0.000	0.000
66	I	66	ILE	0	0.050	0.026	36.205	0.003	0.003	0.000	0.000	0.000	0.000
67	I	67	HIS	0	-0.009	0.001	38.951	-0.005	-0.005	0.000	0.000	0.000	0.000
68	I	68	LEU	0	0.039	0.012	37.878	0.004	0.004	0.000	0.000	0.000	0.000
69	I	69	ALA	0	0.036	0.036	40.865	0.002	0.002	0.000	0.000	0.000	0.000
70	I	70	GLN	0	0.029	0.009	42.051	0.004	0.004	0.000	0.000	0.000	0.000
71	I	71	LEU	0	-0.041	-0.016	35.106	0.003	0.003	0.000	0.000	0.000	0.000
72	I	72	ARG	1	0.821	0.893	38.883	-0.059	-0.059	0.000	0.000	0.000	0.000
73	I	73	ASP	-1	-0.824	-0.893	41.153	0.068	0.068	0.000	0.000	0.000	0.000
74	I	74	VAL	0	-0.042	-0.021	36.805	0.002	0.002	0.000	0.000	0.000	0.000
75	I	75	LEU	0	-0.014	-0.018	34.349	0.005	0.005	0.000	0.000	0.000	0.000
76	I	76	ARG	1	0.739	0.830	37.967	-0.064	-0.064	0.000	0.000	0.000	0.000
77	I	77	GLN	0	-0.019	-0.009	40.832	-0.001	-0.001	0.000	0.000	0.000	0.000
78	I	78	LYS	1	0.858	0.927	32.497	-0.132	-0.132	0.000	0.000	0.000	0.000
79	I	79	LEU	0	0.001	0.004	33.231	0.007	0.007	0.000	0.000	0.000	0.000
80	I	80	GLY	0	0.025	0.025	37.256	-0.001	-0.001	0.000	0.000	0.000	0.000
81	I	81	GLU	-1	-0.944	-0.966	38.225	0.093	0.093	0.000	0.000	0.000	0.000
82	I	82	ARG	1	0.822	0.903	29.781	-0.130	-0.130	0.000	0.000	0.000	0.000
83	I	83	PHE	0	-0.010	-0.018	33.049	0.002	0.002	0.000	0.000	0.000	0.000
84	I	84	ASP	-1	-0.775	-0.868	39.277	0.063	0.063	0.000	0.000	0.000	0.000
85	I	85	GLN	0	-0.008	-0.014	41.851	0.003	0.003	0.000	0.000	0.000	0.000
86	I	86	LYS	1	0.927	0.948	42.951	-0.058	-0.058	0.000	0.000	0.000	0.000
87	I	87	ILE	0	0.043	0.029	37.996	0.000	0.000	0.000	0.000	0.000	0.000
88	I	88	ILE	0	-0.011	0.013	37.856	0.004	0.004	0.000	0.000	0.000	0.000
89	I	89	ASP	-1	-0.787	-0.877	38.957	0.071	0.071	0.000	0.000	0.000	0.000
90	I	90	LYS	1	0.890	0.943	39.697	-0.063	-0.063	0.000	0.000	0.000	0.000
91	I	91	THR	0	0.042	-0.004	34.223	0.002	0.002	0.000	0.000	0.000	0.000
92	I	92	LEU	0	0.002	0.002	36.278	0.004	0.004	0.000	0.000	0.000	0.000
93	I	93	ALA	0	0.000	0.019	37.515	0.000	0.000	0.000	0.000	0.000	0.000
94	I	94	LEU	0	-0.035	-0.011	36.443	-0.002	-0.002	0.000	0.000	0.000	0.000
95	I	95	LEU	0	-0.014	-0.002	31.524	0.001	0.001	0.000	0.000	0.000	0.000
96	I	96	SER	0	-0.046	-0.044	34.750	-0.001	-0.001	0.000	0.000	0.000	0.000
97	I	97	GLY	0	-0.014	-0.007	37.031	-0.003	-0.003	0.000	0.000	0.000	0.000
98	I	98	LYS	1	0.781	0.893	39.566	-0.067	-0.067	0.000	0.000	0.000	0.000
99	I	99	SER	0	0.015	-0.002	42.302	0.003	0.003	0.000	0.000	0.000	0.000
100	I	100	VAL	0	-0.020	-0.016	41.286	0.000	0.000	0.000	0.000	0.000	0.000
101	I	101	ASP	-1	-0.817	-0.896	44.705	0.050	0.050	0.000	0.000	0.000	0.000
102	I	102	GLU	-1	-0.807	-0.904	47.296	0.059	0.059	0.000	0.000	0.000	0.000
103	I	103	ALA	0	-0.040	-0.002	49.441	-0.002	-0.002	0.000	0.000	0.000	0.000
104	I	104	GLU	-1	-0.889	-0.940	49.057	0.049	0.049	0.000	0.000	0.000	0.000
105	I	105	LYS	1	0.843	0.898	47.499	-0.046	-0.046	0.000	0.000	0.000	0.000
106	I	106	ILE	0	0.043	0.031	43.792	-0.001	-0.001	0.000	0.000	0.000	0.000
107	I	107	SER	0	-0.020	-0.008	42.943	0.004	0.004	0.000	0.000	0.000	0.000
108	I	108	ALA	0	0.006	0.006	38.152	-0.001	-0.001	0.000	0.000	0.000	0.000
109	I	109	ASP	-1	-0.743	-0.820	38.219	0.059	0.059	0.000	0.000	0.000	0.000
110	I	110	ALA	0	0.014	-0.008	35.901	-0.003	-0.003	0.000	0.000	0.000	0.000
111	I	111	VAL	0	-0.053	-0.019	34.271	0.004	0.004	0.000	0.000	0.000	0.000
112	I	112	THR	0	-0.005	0.008	31.386	0.003	0.003	0.000	0.000	0.000	0.000
113	I	113	PRO	0	-0.055	-0.043	27.980	-0.002	-0.002	0.000	0.000	0.000	0.000
114	I	114	TRP	0	0.046	0.022	29.745	0.004	0.004	0.000	0.000	0.000	0.000
115	I	115	VAL	0	0.048	0.027	24.883	0.000	0.000	0.000	0.000	0.000	0.000
116	I	116	VAL	0	0.028	0.006	28.218	-0.003	-0.003	0.000	0.000	0.000	0.000
117	I	117	GLY	0	0.038	0.025	26.968	-0.005	-0.005	0.000	0.000	0.000	0.000
118	I	118	GLU	-1	-0.749	-0.856	25.475	0.189	0.189	0.000	0.000	0.000	0.000
119	I	119	ILE	0	-0.012	-0.013	27.328	-0.007	-0.007	0.000	0.000	0.000	0.000
120	I	120	ALA	0	0.022	0.017	30.108	-0.007	-0.007	0.000	0.000	0.000	0.000
121	I	121	TRP	0	0.102	0.047	25.620	-0.009	-0.009	0.000	0.000	0.000	0.000
122	I	122	PHE	0	0.011	-0.017	28.016	-0.007	-0.007	0.000	0.000	0.000	0.000
123	I	123	CYS	0	-0.059	-0.018	31.124	-0.007	-0.007	0.000	0.000	0.000	0.000
124	I	124	GLU	-1	-0.885	-0.922	29.694	0.130	0.130	0.000	0.000	0.000	0.000
125	I	125	GLN	0	-0.025	-0.012	29.252	-0.012	-0.012	0.000	0.000	0.000	0.000
126	I	126	VAL	0	-0.040	-0.017	32.656	-0.007	-0.007	0.000	0.000	0.000	0.000
127	I	127	ALA	0	0.031	0.013	36.024	-0.006	-0.006	0.000	0.000	0.000	0.000
128	I	128	LYS	1	0.902	0.955	30.394	-0.111	-0.111	0.000	0.000	0.000	0.000
129	I	129	ALA	0	0.011	0.000	36.035	-0.004	-0.004	0.000	0.000	0.000	0.000
130	I	130	GLU	-1	-0.990	-0.997	37.558	0.059	0.059	0.000	0.000	0.000	0.000
131	I	131	ALA	0	-0.046	-0.025	39.487	-0.004	-0.004	0.000	0.000	0.000	0.000
132	I	132	ASP	-1	-0.919	-0.953	36.779	0.069	0.069	0.000	0.000	0.000	0.000
133	I	133	ASN	0	-0.106	-0.045	40.143	-0.003	-0.003	0.000	0.000	0.000	0.000
134	I	134	LEU	0	-0.016	-0.002	35.953	-0.002	-0.002	0.000	0.000	0.000	0.000
135	I	135	ASP	-1	-0.799	-0.908	40.113	0.052	0.052	0.000	0.000	0.000	0.000
136	I	136	ASP	-1	-0.774	-0.903	38.572	0.061	0.061	0.000	0.000	0.000	0.000
137	I	137	LYS	1	0.786	0.904	37.352	-0.046	-0.046	0.000	0.000	0.000	0.000
138	I	138	LYS	1	0.984	0.977	36.473	-0.044	-0.044	0.000	0.000	0.000	0.000
139	I	139	LEU	0	0.030	0.038	33.342	0.004	0.004	0.000	0.000	0.000	0.000
140	I	140	LEU	0	0.011	-0.006	31.780	0.007	0.007	0.000	0.000	0.000	0.000
141	I	141	LYS	1	0.827	0.902	31.654	-0.057	-0.057	0.000	0.000	0.000	0.000
142	I	142	VAL	0	0.007	-0.008	30.761	0.002	0.002	0.000	0.000	0.000	0.000
143	I	143	LEU	0	-0.004	-0.002	28.439	0.008	0.008	0.000	0.000	0.000	0.000
144	I	144	LYS	1	0.766	0.868	26.956	-0.065	-0.065	0.000	0.000	0.000	0.000
145	I	145	GLU	-1	-0.884	-0.916	26.119	0.082	0.082	0.000	0.000	0.000	0.000
146	I	146	ASP	-1	-0.883	-0.937	21.439	0.212	0.212	0.000	0.000	0.000	0.000
147	I	147	ILE	0	0.029	0.008	21.230	0.004	0.004	0.000	0.000	0.000	0.000
148	I	148	ALA	0	0.026	0.024	17.363	0.013	0.013	0.000	0.000	0.000	0.000
149	I	149	ALA	0	0.028	0.010	19.234	0.023	0.023	0.000	0.000	0.000	0.000
150	I	150	ILE	0	-0.061	-0.037	21.658	-0.005	-0.005	0.000	0.000	0.000	0.000
151	I	151	ARG	1	0.838	0.906	18.427	-0.233	-0.233	0.000	0.000	0.000	0.000
152	I	152	VAL	0	0.067	0.058	17.542	0.024	0.024	0.000	0.000	0.000	0.000
153	I	153	ASN	0	-0.040	-0.015	19.311	0.003	0.003	0.000	0.000	0.000	0.000
154	I	154	LEU	0	-0.070	-0.039	19.558	-0.020	-0.020	0.000	0.000	0.000	0.000
155	I	155	GLN	0	-0.043	-0.027	16.225	0.011	0.011	0.000	0.000	0.000	0.000
156	I	156	GLN	0	0.004	0.002	19.479	0.012	0.012	0.000	0.000	0.000	0.000
157	I	157	GLY	0	-0.019	-0.023	21.910	-0.028	-0.028	0.000	0.000	0.000	0.000
158	I	158	VAL	0	0.089	0.053	17.706	-0.003	-0.003	0.000	0.000	0.000	0.000
159	I	159	ASP	-1	-0.766	-0.854	20.125	0.214	0.214	0.000	0.000	0.000	0.000
160	I	160	ILE	0	-0.044	-0.022	22.520	-0.011	-0.011	0.000	0.000	0.000	0.000
161	I	161	ALA	0	0.041	0.042	17.428	-0.009	-0.009	0.000	0.000	0.000	0.000
162	I	162	LEU	0	0.015	0.019	16.555	0.020	0.020	0.000	0.000	0.000	0.000
163	I	163	SER	0	-0.137	-0.079	19.057	-0.029	-0.029	0.000	0.000	0.000	0.000
164	I	164	GLY	0	0.076	0.048	21.836	-0.026	-0.026	0.000	0.000	0.000	0.000
165	I	165	ARG	1	0.697	0.812	23.046	-0.186	-0.186	0.000	0.000	0.000	0.000
166	I	166	MET	0	-0.002	0.016	26.162	-0.001	-0.001	0.000	0.000	0.000	0.000
167	I	167	ALA	0	0.028	0.018	28.767	-0.001	-0.001	0.000	0.000	0.000	0.000
168	I	168	THR	0	-0.018	-0.038	31.765	-0.001	-0.001	0.000	0.000	0.000	0.000
169	I	169	SER	0	-0.042	-0.042	34.859	-0.005	-0.005	0.000	0.000	0.000	0.000
170	I	170	GLY	0	0.048	0.027	34.866	0.006	0.006	0.000	0.000	0.000	0.000
171	I	171	MET	0	0.017	-0.005	32.692	-0.001	-0.001	0.000	0.000	0.000	0.000
172	I	172	MET	0	0.008	0.020	27.841	0.008	0.008	0.000	0.000	0.000	0.000
173	I	173	THR	0	-0.065	-0.023	29.771	0.008	0.008	0.000	0.000	0.000	0.000
174	I	174	GLU	-1	-0.805	-0.910	29.296	0.073	0.073	0.000	0.000	0.000	0.000
175	I	175	LEU	0	0.034	0.029	26.947	0.007	0.007	0.000	0.000	0.000	0.000
176	I	176	GLY	0	-0.012	-0.011	26.094	0.018	0.018	0.000	0.000	0.000	0.000
177	I	177	LYS	1	0.800	0.916	25.537	-0.082	-0.082	0.000	0.000	0.000	0.000
178	I	178	VAL	0	-0.016	-0.007	20.533	0.013	0.013	0.000	0.000	0.000	0.000
179	I	179	ASP	-1	-0.859	-0.924	19.179	0.145	0.145	0.000	0.000	0.000	0.000
180	I	180	GLY	0	-0.011	0.002	18.748	0.042	0.042	0.000	0.000	0.000	0.000
181	I	181	ALA	0	0.039	0.029	14.481	-0.008	-0.008	0.000	0.000	0.000	0.000
182	I	182	MET	0	-0.081	-0.048	15.588	-0.007	-0.007	0.000	0.000	0.000	0.000
183	I	183	SER	0	-0.011	0.015	17.070	-0.049	-0.049	0.000	0.000	0.000	0.000
184	I	184	ILE	0	-0.041	-0.042	18.750	0.007	0.007	0.000	0.000	0.000	0.000
185	I	185	ALA	0	0.010	0.020	21.424	-0.013	-0.013	0.000	0.000	0.000	0.000
186	I	186	HIS	0	-0.023	-0.018	24.124	0.009	0.009	0.000	0.000	0.000	0.000
187	I	187	ALA	0	0.009	0.014	27.200	-0.006	-0.006	0.000	0.000	0.000	0.000
188	I	188	ILE	0	0.040	0.014	28.100	-0.002	-0.002	0.000	0.000	0.000	0.000
189	I	189	THR	0	0.003	0.008	29.591	0.002	0.002	0.000	0.000	0.000	0.000
190	I	190	THR	0	-0.016	-0.016	28.541	-0.004	-0.004	0.000	0.000	0.000	0.000
191	I	191	HIS	0	0.048	0.027	31.224	-0.003	-0.003	0.000	0.000	0.000	0.000
192	I	192	GLN	0	0.022	0.011	34.899	0.000	0.000	0.000	0.000	0.000	0.000
193	I	193	VAL	0	-0.031	-0.018	37.278	0.002	0.002	0.000	0.000	0.000	0.000
194	I	194	ASP	-1	-0.818	-0.890	39.844	0.014	0.014	0.000	0.000	0.000	0.000
195	I	195	SER	0	0.048	0.028	42.905	-0.001	-0.001	0.000	0.000	0.000	0.000
196	I	196	ASP	-1	-0.934	-0.965	42.309	-0.006	-0.006	0.000	0.000	0.000	0.000
197	I	197	ILE	0	0.004	-0.006	44.891	-0.001	-0.001	0.000	0.000	0.000	0.000
198	I	198	ASP	-1	-0.797	-0.867	48.684	-0.001	-0.001	0.000	0.000	0.000	0.000
199	I	199	TRP	0	-0.008	-0.027	49.826	0.000	0.000	0.000	0.000	0.000	0.000
200	I	200	PHE	0	-0.046	-0.008	54.313	0.001	0.001	0.000	0.000	0.000	0.000
201	I	201	THR	0	0.004	-0.036	54.379	0.000	0.000	0.000	0.000	0.000	0.000
202	I	202	ALA	0	-0.010	0.010	53.386	0.000	0.000	0.000	0.000	0.000	0.000
203	I	203	VAL	0	-0.071	-0.033	55.355	0.001	0.001	0.000	0.000	0.000	0.000
204	I	204	ASP	-1	-0.925	-0.962	58.677	0.000	0.000	0.000	0.000	0.000	0.000
205	I	205	ASP	-1	-0.978	-0.981	56.140	-0.003	-0.003	0.000	0.000	0.000	0.000
206	I	206	LEU	0	-0.129	-0.049	56.453	0.001	0.001	0.000	0.000	0.000	0.000
207	I	215	GLY	0	0.015	0.014	41.682	-0.001	-0.001	0.000	0.000	0.000	0.000
208	I	216	THR	0	-0.068	-0.035	42.000	0.001	0.001	0.000	0.000	0.000	0.000
209	I	217	GLN	0	-0.003	-0.013	41.047	0.002	0.002	0.000	0.000	0.000	0.000
210	I	218	GLU	-1	-0.792	-0.865	36.737	0.034	0.034	0.000	0.000	0.000	0.000
211	I	219	PHE	0	0.054	0.004	40.972	-0.001	-0.001	0.000	0.000	0.000	0.000
212	I	220	SER	0	-0.032	-0.020	41.257	0.001	0.001	0.000	0.000	0.000	0.000
213	I	221	SER	0	-0.083	-0.067	36.407	0.007	0.007	0.000	0.000	0.000	0.000
214	I	222	GLY	0	0.043	0.028	35.510	-0.005	-0.005	0.000	0.000	0.000	0.000
215	I	223	VAL	0	0.014	0.008	29.798	0.007	0.007	0.000	0.000	0.000	0.000
216	I	224	PHE	0	-0.033	-0.027	29.098	-0.005	-0.005	0.000	0.000	0.000	0.000
217	I	225	TYR	0	0.020	0.008	20.309	0.003	0.003	0.000	0.000	0.000	0.000
218	I	226	ARG	1	0.750	0.839	23.250	-0.117	-0.117	0.000	0.000	0.000	0.000
219	I	227	TYR	0	0.014	0.012	15.711	0.013	0.013	0.000	0.000	0.000	0.000
220	I	228	ALA	0	0.005	-0.019	18.273	0.007	0.007	0.000	0.000	0.000	0.000
221	I	229	ASN	0	-0.043	-0.009	13.563	0.019	0.019	0.000	0.000	0.000	0.000
222	I	230	ILE	0	0.026	0.002	11.856	-0.006	-0.006	0.000	0.000	0.000	0.000
223	I	231	ASN	0	0.066	0.048	10.943	0.128	0.128	0.000	0.000	0.000	0.000
224	I	232	LEU	0	0.035	0.013	6.009	0.040	0.040	0.000	0.000	0.000	0.000
225	I	233	ALA	0	0.047	0.030	7.827	0.041	0.041	0.000	0.000	0.000	0.000
226	I	234	GLN	0	0.001	0.004	9.234	-0.121	-0.121	0.000	0.000	0.000	0.000
227	I	235	LEU	0	-0.028	-0.018	11.684	-0.086	-0.086	0.000	0.000	0.000	0.000
228	I	236	GLN	0	-0.045	-0.041	6.233	0.625	0.625	0.000	0.000	0.000	0.000
229	I	237	GLU	-1	-0.906	-0.935	11.092	0.255	0.255	0.000	0.000	0.000	0.000
230	I	238	ASN	0	-0.058	-0.059	13.811	-0.095	-0.095	0.000	0.000	0.000	0.000
231	I	239	LEU	0	-0.043	-0.029	13.393	-0.066	-0.066	0.000	0.000	0.000	0.000
232	I	240	GLY	0	-0.001	-0.001	15.776	-0.024	-0.024	0.000	0.000	0.000	0.000
233	I	241	GLY	0	-0.017	-0.008	12.168	-0.038	-0.038	0.000	0.000	0.000	0.000
234	I	242	ALA	0	-0.037	0.004	11.060	0.031	0.031	0.000	0.000	0.000	0.000
235	I	243	SER	0	0.068	0.029	7.070	0.224	0.224	0.000	0.000	0.000	0.000
236	I	244	ARG	1	0.867	0.900	2.464	-8.437	-8.503	5.740	-1.488	-4.186	0.001
237	I	245	GLU	-1	-0.898	-0.947	5.699	0.777	0.777	0.000	0.000	0.000	0.000
238	I	246	GLN	0	0.039	0.015	7.877	-0.067	-0.067	0.000	0.000	0.000	0.000
239	I	247	ALA	0	-0.018	0.002	8.216	-0.114	-0.114	0.000	0.000	0.000	0.000
240	I	248	LEU	0	0.008	0.002	6.395	-0.194	-0.194	0.000	0.000	0.000	0.000
241	I	249	GLU	-1	-0.745	-0.834	10.121	0.313	0.313	0.000	0.000	0.000	0.000
242	I	250	ILE	0	0.005	0.005	13.139	-0.123	-0.123	0.000	0.000	0.000	0.000
243	I	251	ALA	0	-0.013	-0.019	12.018	-0.101	-0.101	0.000	0.000	0.000	0.000
244	I	252	THR	0	-0.006	-0.010	13.412	-0.111	-0.111	0.000	0.000	0.000	0.000
245	I	253	HIS	0	0.015	0.007	15.444	-0.113	-0.113	0.000	0.000	0.000	0.000
246	I	254	VAL	0	-0.034	-0.014	16.815	-0.065	-0.065	0.000	0.000	0.000	0.000
247	I	255	VAL	0	-0.010	-0.007	14.831	-0.060	-0.060	0.000	0.000	0.000	0.000
248	I	256	HIS	0	0.065	0.046	17.970	-0.032	-0.032	0.000	0.000	0.000	0.000
249	I	257	MET	0	-0.011	0.013	21.032	-0.041	-0.041	0.000	0.000	0.000	0.000
250	I	258	LEU	0	-0.023	-0.004	19.646	-0.031	-0.031	0.000	0.000	0.000	0.000
251	I	259	ALA	0	-0.002	0.001	21.574	-0.029	-0.029	0.000	0.000	0.000	0.000
252	I	260	THR	0	-0.049	-0.045	23.382	-0.018	-0.018	0.000	0.000	0.000	0.000
253	I	261	GLU	-1	-0.907	-0.938	26.194	0.142	0.142	0.000	0.000	0.000	0.000
254	I	262	VAL	0	-0.030	-0.013	28.207	-0.008	-0.008	0.000	0.000	0.000	0.000
255	I	263	PRO	0	-0.026	-0.009	30.656	0.001	0.001	0.000	0.000	0.000	0.000
256	I	264	GLY	0	-0.005	0.000	33.092	-0.007	-0.007	0.000	0.000	0.000	0.000
257	I	265	ALA	0	0.026	0.006	35.604	0.004	0.004	0.000	0.000	0.000	0.000
258	I	266	LYS	1	0.844	0.923	36.508	-0.057	-0.057	0.000	0.000	0.000	0.000
259	I	267	GLN	0	0.058	0.026	33.428	0.006	0.006	0.000	0.000	0.000	0.000
260	I	268	ARG	1	0.770	0.841	28.198	-0.104	-0.104	0.000	0.000	0.000	0.000
261	I	269	THR	0	0.008	0.003	32.864	0.001	0.001	0.000	0.000	0.000	0.000
262	I	270	TYR	0	0.003	0.002	33.101	-0.002	-0.002	0.000	0.000	0.000	0.000
263	I	271	ALA	0	-0.034	-0.009	32.447	0.004	0.004	0.000	0.000	0.000	0.000
264	I	272	ALA	0	0.006	0.002	32.991	0.006	0.006	0.000	0.000	0.000	0.000
265	I	273	PHE	0	-0.024	0.005	34.627	0.000	0.000	0.000	0.000	0.000	0.000
266	I	274	ASN	0	0.073	0.041	29.724	0.005	0.005	0.000	0.000	0.000	0.000
267	I	275	PRO	0	0.022	0.016	26.182	0.000	0.000	0.000	0.000	0.000	0.000
268	I	276	ALA	0	0.001	-0.019	24.473	0.011	0.011	0.000	0.000	0.000	0.000
269	I	277	ASP	-1	-0.834	-0.870	26.513	0.075	0.075	0.000	0.000	0.000	0.000
270	I	278	MET	0	-0.003	0.003	21.034	-0.003	-0.003	0.000	0.000	0.000	0.000
271	I	279	VAL	0	-0.018	-0.005	18.470	0.006	0.006	0.000	0.000	0.000	0.000
272	I	280	MET	0	0.002	0.027	15.283	0.004	0.004	0.000	0.000	0.000	0.000
273	I	281	VAL	0	-0.022	-0.007	11.784	0.004	0.004	0.000	0.000	0.000	0.000
274	I	282	ASN	0	-0.017	-0.023	10.513	-0.001	-0.001	0.000	0.000	0.000	0.000
275	I	283	PHE	0	0.002	0.014	5.916	0.101	0.101	0.000	0.000	0.000	0.000
276	I	284	SER	0	-0.019	-0.024	7.802	-0.142	-0.142	0.000	0.000	0.000	0.000
277	I	285	ASP	-1	-0.783	-0.893	6.512	-2.924	-2.924	0.000	0.000	0.000	0.000
278	I	286	MET	0	-0.011	-0.001	8.952	0.238	0.238	0.000	0.000	0.000	0.000
279	I	287	PRO	0	-0.039	0.011	12.545	-0.010	-0.010	0.000	0.000	0.000	0.000
280	I	288	LEU	0	0.034	0.009	14.253	0.000	0.000	0.000	0.000	0.000	0.000
281	I	289	SER	0	-0.031	-0.012	16.780	0.023	0.023	0.000	0.000	0.000	0.000
282	I	290	MET	0	0.034	0.007	17.426	-0.012	-0.012	0.000	0.000	0.000	0.000
283	I	291	ALA	0	0.019	0.013	21.306	0.006	0.006	0.000	0.000	0.000	0.000
284	I	292	ASN	0	-0.005	-0.011	24.347	0.017	0.017	0.000	0.000	0.000	0.000
285	I	293	ALA	0	-0.015	0.013	24.352	-0.004	-0.004	0.000	0.000	0.000	0.000
286	I	294	PHE	0	-0.032	-0.030	25.039	0.007	0.007	0.000	0.000	0.000	0.000
287	I	295	GLU	-1	-0.910	-0.939	29.214	-0.035	-0.035	0.000	0.000	0.000	0.000
288	I	296	LYS	1	1.008	0.997	30.988	0.040	0.040	0.000	0.000	0.000	0.000
289	I	297	ALA	0	-0.037	-0.012	32.610	0.001	0.001	0.000	0.000	0.000	0.000
290	I	298	VAL	0	-0.025	-0.015	31.003	-0.003	-0.003	0.000	0.000	0.000	0.000
291	I	299	LYS	1	0.822	0.905	34.104	0.011	0.011	0.000	0.000	0.000	0.000
292	I	300	ALA	0	-0.026	-0.010	36.635	0.000	0.000	0.000	0.000	0.000	0.000
293	I	301	LYS	1	0.921	0.949	33.840	0.005	0.005	0.000	0.000	0.000	0.000
294	I	302	ASP	-1	-0.918	-0.939	37.823	0.021	0.021	0.000	0.000	0.000	0.000
295	I	303	GLY	0	0.081	0.056	37.559	0.004	0.004	0.000	0.000	0.000	0.000
296	I	304	PHE	0	0.002	-0.044	34.212	-0.005	-0.005	0.000	0.000	0.000	0.000
297	I	305	LEU	0	0.014	0.025	28.922	-0.004	-0.004	0.000	0.000	0.000	0.000
298	I	306	GLN	0	0.112	0.040	30.177	-0.003	-0.003	0.000	0.000	0.000	0.000
299	I	307	PRO	0	-0.035	-0.016	30.611	-0.006	-0.006	0.000	0.000	0.000	0.000
300	I	308	SER	0	0.014	0.002	28.879	-0.007	-0.007	0.000	0.000	0.000	0.000
301	I	309	ILE	0	0.044	0.015	25.103	-0.006	-0.006	0.000	0.000	0.000	0.000
302	I	310	GLN	0	-0.005	0.008	25.921	-0.004	-0.004	0.000	0.000	0.000	0.000
303	I	311	ALA	0	-0.029	-0.011	27.093	-0.010	-0.010	0.000	0.000	0.000	0.000
304	I	312	PHE	0	-0.020	-0.030	18.928	-0.010	-0.010	0.000	0.000	0.000	0.000
305	I	313	ASN	0	0.089	0.038	22.272	-0.014	-0.014	0.000	0.000	0.000	0.000
306	I	314	GLN	0	0.040	0.021	22.739	-0.017	-0.017	0.000	0.000	0.000	0.000
307	I	315	TYR	0	-0.055	-0.030	22.431	-0.017	-0.017	0.000	0.000	0.000	0.000
308	I	316	TRP	0	0.064	0.024	13.342	-0.009	-0.009	0.000	0.000	0.000	0.000
309	I	317	ASP	-1	-0.779	-0.874	19.133	-0.148	-0.148	0.000	0.000	0.000	0.000
310	I	318	ARG	1	0.855	0.913	20.551	0.068	0.068	0.000	0.000	0.000	0.000
311	I	319	VAL	0	-0.001	0.003	17.892	-0.015	-0.015	0.000	0.000	0.000	0.000
312	I	320	ALA	0	0.013	0.014	15.876	-0.037	-0.037	0.000	0.000	0.000	0.000
313	I	321	ASN	0	-0.043	-0.031	16.906	-0.035	-0.035	0.000	0.000	0.000	0.000
314	I	322	GLY	0	-0.005	0.002	19.286	-0.016	-0.016	0.000	0.000	0.000	0.000
315	I	323	TYR	0	-0.056	-0.038	17.013	0.004	0.004	0.000	0.000	0.000	0.000
316	I	324	GLY	0	-0.012	0.016	15.570	-0.055	-0.055	0.000	0.000	0.000	0.000
317	I	325	LEU	0	-0.042	-0.015	12.055	-0.106	-0.106	0.000	0.000	0.000	0.000
318	I	326	ASN	0	-0.021	-0.018	10.364	0.173	0.173	0.000	0.000	0.000	0.000
319	I	327	GLY	0	0.028	0.032	6.799	-0.209	-0.209	0.000	0.000	0.000	0.000
320	I	328	ALA	0	0.016	0.010	6.482	0.275	0.275	0.000	0.000	0.000	0.000
321	I	329	ALA	0	0.000	-0.023	8.141	0.010	0.010	0.000	0.000	0.000	0.000
322	I	330	ALA	0	0.017	0.023	11.648	0.020	0.020	0.000	0.000	0.000	0.000
323	I	331	GLN	0	0.029	-0.004	14.492	-0.002	-0.002	0.000	0.000	0.000	0.000
324	I	332	PHE	0	-0.027	-0.005	18.137	0.007	0.007	0.000	0.000	0.000	0.000
325	I	333	SER	0	0.039	-0.006	21.245	-0.006	-0.006	0.000	0.000	0.000	0.000
326	I	334	LEU	0	-0.018	0.003	24.619	-0.006	-0.006	0.000	0.000	0.000	0.000
327	I	335	SER	0	-0.034	-0.013	27.550	-0.004	-0.004	0.000	0.000	0.000	0.000
328	I	336	ASP	-1	-0.933	-0.955	28.170	0.011	0.011	0.000	0.000	0.000	0.000
329	I	337	VAL	0	-0.037	-0.022	27.588	-0.003	-0.003	0.000	0.000	0.000	0.000
330	I	338	ASP	-1	-0.851	-0.924	28.238	-0.025	-0.025	0.000	0.000	0.000	0.000
331	I	339	PRO	0	-0.013	-0.010	24.080	0.000	0.000	0.000	0.000	0.000	0.000
332	I	340	ILE	0	-0.086	-0.039	18.770	-0.007	-0.007	0.000	0.000	0.000	0.000
333	I	341	THR	0	-0.055	-0.050	20.510	-0.006	-0.006	0.000	0.000	0.000	0.000
334	I	342	ALA	0	0.001	0.012	16.182	-0.004	-0.004	0.000	0.000	0.000	0.000
335	I	343	GLN	0	0.001	0.010	12.441	-0.010	-0.010	0.000	0.000	0.000	0.000
336	I	344	VAL	0	-0.009	-0.016	13.609	-0.014	-0.014	0.000	0.000	0.000	0.000
337	I	345	LYS	1	0.883	0.956	11.489	-0.253	-0.253	0.000	0.000	0.000	0.000
338	I	346	GLN	0	0.022	-0.002	15.953	0.037	0.037	0.000	0.000	0.000	0.000
339	I	347	MET	0	-0.040	-0.018	15.016	0.025	0.025	0.000	0.000	0.000	0.000
340	I	348	PRO	0	0.036	0.019	20.068	-0.007	-0.007	0.000	0.000	0.000	0.000
341	I	349	THR	0	0.006	-0.001	22.573	-0.002	-0.002	0.000	0.000	0.000	0.000
342	I	350	LEU	0	0.041	0.023	20.764	0.009	0.009	0.000	0.000	0.000	0.000
343	I	351	GLU	-1	-0.770	-0.892	20.038	0.297	0.297	0.000	0.000	0.000	0.000
344	I	352	GLN	0	0.018	0.011	19.202	0.030	0.030	0.000	0.000	0.000	0.000
345	I	353	LEU	0	0.053	0.028	15.327	0.039	0.039	0.000	0.000	0.000	0.000
346	I	354	LYS	1	0.777	0.860	15.242	-0.225	-0.225	0.000	0.000	0.000	0.000
347	I	355	SER	0	-0.021	-0.024	15.053	0.078	0.078	0.000	0.000	0.000	0.000
348	I	356	TRP	0	-0.002	0.019	10.092	0.105	0.105	0.000	0.000	0.000	0.000
349	I	357	VAL	0	-0.031	-0.020	10.771	0.125	0.125	0.000	0.000	0.000	0.000
350	I	358	ARG	1	0.825	0.891	10.171	-0.216	-0.216	0.000	0.000	0.000	0.000
351	I	359	ASN	0	-0.025	-0.012	9.222	0.055	0.055	0.000	0.000	0.000	0.000
352	I	360	ASN	0	0.013	0.005	3.561	0.789	1.508	0.014	-0.170	-0.563	0.000
353	I	361	GLY	0	0.052	0.034	6.261	0.137	0.137	0.000	0.000	0.000	0.000
354	I	362	GLU	-1	-0.931	-0.964	6.520	1.547	1.547	0.000	0.000	0.000	0.000
355	I	363	ALA	0	-0.032	-0.018	10.101	-0.172	-0.172	0.000	0.000	0.000	0.000

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