FMO DATABASE

FMODB ID: YVQ82

Calculation Name: 4HN9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HN9

Chain ID: A

ChEMBL ID:

UniProt ID: C4Z2B5

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	316
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4415075.892831
FMO2-HF: Nuclear repulsion	4296267.068427
FMO2-HF: Total energy	-118808.824404
FMO2-MP2: Total energy	-119157.010071

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(A:39:SER)

Summations of interaction energy for fragment #1(A:39:SER)

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.
-27.019	-19.54	7.31	-6.699	-8.09	-0.004

Interaction energy analysis for fragmet #1(A:39:SER)

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 : -0.014

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	A	41	PHE	0	-0.019	-0.044	2.082	-8.522	-6.950	6.314	-3.292	-4.594	0.032
4	A	42	ASP	-1	-0.859	-0.921	2.565	-23.451	-17.682	0.997	-3.395	-3.371	-0.036
5	A	43	VAL	0	-0.013	-0.002	4.844	0.998	1.136	-0.001	-0.012	-0.125	0.000
6	A	44	MET	0	-0.085	-0.037	6.971	0.360	0.360	0.000	0.000	0.000	0.000
7	A	45	SER	0	-0.082	-0.032	7.791	0.046	0.046	0.000	0.000	0.000	0.000
8	A	46	GLN	0	-0.019	0.008	9.211	0.048	0.048	0.000	0.000	0.000	0.000
9	A	47	PHE	0	-0.010	-0.004	10.802	0.245	0.245	0.000	0.000	0.000	0.000
10	A	48	ASN	0	-0.021	-0.005	13.901	-0.063	-0.063	0.000	0.000	0.000	0.000
11	A	49	GLU	-1	-0.955	-0.989	16.047	-0.448	-0.448	0.000	0.000	0.000	0.000
12	A	50	ILE	0	-0.038	0.002	18.416	0.052	0.052	0.000	0.000	0.000	0.000
13	A	51	GLY	0	-0.001	-0.002	21.561	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	52	VAL	0	-0.039	-0.021	24.928	0.017	0.017	0.000	0.000	0.000	0.000
15	A	53	SER	0	-0.042	-0.020	27.973	0.000	0.000	0.000	0.000	0.000	0.000
16	A	54	TYR	0	-0.064	-0.012	30.323	0.003	0.003	0.000	0.000	0.000	0.000
17	A	55	PRO	0	0.027	-0.006	34.472	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	56	LEU	0	-0.021	0.007	30.869	0.000	0.000	0.000	0.000	0.000	0.000
19	A	57	THR	0	-0.014	-0.014	34.537	0.004	0.004	0.000	0.000	0.000	0.000
20	A	58	VAL	0	-0.028	-0.015	31.106	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	59	THR	0	-0.027	-0.017	33.322	0.005	0.005	0.000	0.000	0.000	0.000
22	A	60	ASP	-1	-0.743	-0.845	32.836	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	61	GLN	0	0.055	0.011	27.687	0.002	0.002	0.000	0.000	0.000	0.000
24	A	62	ALA	0	-0.104	-0.050	33.129	0.009	0.009	0.000	0.000	0.000	0.000
25	A	63	GLY	0	-0.021	-0.006	36.034	0.002	0.002	0.000	0.000	0.000	0.000
26	A	64	ARG	1	0.795	0.882	37.675	0.028	0.028	0.000	0.000	0.000	0.000
27	A	65	THR	0	-0.013	-0.010	37.385	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	66	VAL	0	0.016	0.014	36.132	0.001	0.001	0.000	0.000	0.000	0.000
29	A	67	THR	0	0.012	0.007	36.755	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	68	PHE	0	-0.027	-0.014	34.309	0.001	0.001	0.000	0.000	0.000	0.000
31	A	69	GLU	-1	-0.855	-0.948	36.538	-0.087	-0.087	0.000	0.000	0.000	0.000
32	A	70	LYS	1	0.923	0.965	34.794	0.109	0.109	0.000	0.000	0.000	0.000
33	A	71	ALA	0	0.015	0.015	30.446	0.007	0.007	0.000	0.000	0.000	0.000
34	A	72	PRO	0	-0.051	-0.022	31.466	0.003	0.003	0.000	0.000	0.000	0.000
35	A	73	GLU	-1	-0.910	-0.966	31.927	-0.174	-0.174	0.000	0.000	0.000	0.000
36	A	74	LYS	1	0.821	0.924	33.098	0.083	0.083	0.000	0.000	0.000	0.000
37	A	75	ILE	0	0.028	0.008	29.118	0.008	0.008	0.000	0.000	0.000	0.000
38	A	76	ALA	0	0.004	0.012	33.036	0.001	0.001	0.000	0.000	0.000	0.000
39	A	77	SER	0	0.004	-0.019	30.244	0.003	0.003	0.000	0.000	0.000	0.000
40	A	78	SER	0	-0.019	-0.017	32.567	0.004	0.004	0.000	0.000	0.000	0.000
41	A	79	TYR	0	-0.097	-0.099	30.012	0.007	0.007	0.000	0.000	0.000	0.000
42	A	80	TYR	0	0.037	0.016	26.829	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	81	ILE	0	0.023	0.030	24.816	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	82	SER	0	0.028	0.002	25.356	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	83	THR	0	-0.017	0.000	26.404	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	84	SER	0	-0.010	-0.001	22.172	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	85	LEU	0	0.006	0.005	21.773	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	86	LEU	0	0.003	-0.008	22.041	-0.027	-0.027	0.000	0.000	0.000	0.000
49	A	87	LEU	0	-0.034	-0.009	22.250	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	88	ALA	0	0.027	0.031	17.849	-0.033	-0.033	0.000	0.000	0.000	0.000
51	A	89	LEU	0	-0.043	-0.026	18.183	-0.055	-0.055	0.000	0.000	0.000	0.000
52	A	90	GLY	0	-0.009	-0.004	20.577	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	91	LEU	0	-0.027	-0.022	21.542	0.004	0.004	0.000	0.000	0.000	0.000
54	A	92	GLN	0	0.019	0.002	24.641	0.033	0.033	0.000	0.000	0.000	0.000
55	A	93	ASP	-1	-0.911	-0.957	26.575	-0.178	-0.178	0.000	0.000	0.000	0.000
56	A	94	LYS	1	0.899	0.960	28.083	0.191	0.191	0.000	0.000	0.000	0.000
57	A	95	LEU	0	-0.048	-0.007	27.862	0.013	0.013	0.000	0.000	0.000	0.000
58	A	96	VAL	0	0.006	-0.004	31.560	0.000	0.000	0.000	0.000	0.000	0.000
59	A	97	GLY	0	-0.004	-0.016	34.269	0.007	0.007	0.000	0.000	0.000	0.000
60	A	98	ILE	0	0.002	0.015	30.452	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	99	GLU	-1	-0.758	-0.847	30.901	-0.023	-0.023	0.000	0.000	0.000	0.000
62	A	100	ALA	0	-0.024	-0.012	34.747	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	101	LYS	1	0.916	0.940	34.834	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	102	ALA	0	0.111	0.087	32.027	0.005	0.005	0.000	0.000	0.000	0.000
65	A	103	ASN	0	0.020	-0.011	31.471	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	104	THR	0	-0.084	-0.056	32.401	0.004	0.004	0.000	0.000	0.000	0.000
67	A	105	ARG	1	0.967	0.998	27.484	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	106	ASN	0	0.033	0.006	25.309	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	107	ILE	0	0.041	0.037	20.113	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	108	TYR	0	-0.046	-0.060	23.880	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	109	LYS	1	0.851	0.929	26.521	0.009	0.009	0.000	0.000	0.000	0.000
72	A	110	LEU	0	-0.043	-0.004	21.605	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	111	ALA	0	0.021	0.022	21.234	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	112	ALA	0	-0.039	-0.016	22.686	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	113	PRO	0	0.050	0.025	26.015	0.011	0.011	0.000	0.000	0.000	0.000
76	A	114	ALA	0	-0.003	-0.004	29.070	0.011	0.011	0.000	0.000	0.000	0.000
77	A	115	ILE	0	0.044	0.022	27.650	0.006	0.006	0.000	0.000	0.000	0.000
78	A	116	VAL	0	-0.071	-0.037	30.729	0.009	0.009	0.000	0.000	0.000	0.000
79	A	117	SER	0	-0.089	-0.041	33.128	0.006	0.006	0.000	0.000	0.000	0.000
80	A	118	LEU	0	0.005	0.024	32.537	0.001	0.001	0.000	0.000	0.000	0.000
81	A	119	PRO	0	0.007	-0.001	36.377	0.007	0.007	0.000	0.000	0.000	0.000
82	A	120	ASN	0	0.039	0.024	37.429	0.000	0.000	0.000	0.000	0.000	0.000
83	A	121	MET	0	0.018	0.005	36.356	0.001	0.001	0.000	0.000	0.000	0.000
84	A	122	GLY	0	0.018	0.034	38.630	0.003	0.003	0.000	0.000	0.000	0.000
85	A	123	THR	0	-0.048	-0.050	36.349	0.003	0.003	0.000	0.000	0.000	0.000
86	A	124	ALA	0	0.035	-0.006	38.029	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	125	LYS	1	0.888	0.960	39.842	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	126	GLU	-1	-0.920	-0.962	41.991	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	127	PHE	0	0.016	0.011	38.624	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	128	ASN	0	-0.028	-0.017	41.669	0.003	0.003	0.000	0.000	0.000	0.000
91	A	129	THR	0	0.028	-0.011	43.304	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	130	GLU	-1	-0.877	-0.933	45.002	-0.037	-0.037	0.000	0.000	0.000	0.000
93	A	131	ALA	0	-0.016	-0.002	42.415	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	132	CYS	0	-0.050	-0.020	39.559	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	133	VAL	0	0.035	-0.001	41.863	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	134	ALA	0	-0.005	0.002	44.557	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	135	ALA	0	-0.008	0.007	39.258	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	136	THR	0	-0.083	-0.019	40.207	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	137	PRO	0	0.013	0.001	37.320	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	138	ASP	-1	-0.860	-0.929	35.956	-0.094	-0.094	0.000	0.000	0.000	0.000
101	A	139	VAL	0	-0.059	-0.037	32.463	0.001	0.001	0.000	0.000	0.000	0.000
102	A	140	VAL	0	0.020	0.014	35.214	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	141	PHE	0	0.018	0.003	29.968	0.004	0.004	0.000	0.000	0.000	0.000
104	A	142	LEU	0	-0.033	-0.019	33.222	0.004	0.004	0.000	0.000	0.000	0.000
105	A	143	PRO	0	0.071	0.058	33.242	0.002	0.002	0.000	0.000	0.000	0.000
106	A	144	MET	0	0.081	0.033	34.153	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	145	LYS	1	0.886	0.925	36.116	-0.038	-0.038	0.000	0.000	0.000	0.000
108	A	146	LEU	0	-0.017	-0.004	37.568	0.000	0.000	0.000	0.000	0.000	0.000
109	A	147	LYS	1	1.005	1.008	39.113	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	148	LYS	1	0.955	0.966	40.220	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	149	THR	0	0.017	0.014	41.357	0.000	0.000	0.000	0.000	0.000	0.000
112	A	150	ALA	0	0.035	0.013	39.832	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	151	ASP	-1	-0.899	-0.937	41.541	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	152	THR	0	-0.073	-0.042	45.096	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	153	LEU	0	0.000	-0.010	40.155	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	154	GLU	-1	-0.783	-0.893	40.663	-0.048	-0.048	0.000	0.000	0.000	0.000
117	A	155	SER	0	-0.065	-0.024	44.452	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	156	LEU	0	-0.095	-0.044	46.071	0.000	0.000	0.000	0.000	0.000	0.000
119	A	157	GLY	0	-0.011	0.006	45.681	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	158	ILE	0	-0.049	-0.018	40.145	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	159	LYS	1	0.953	0.985	37.858	0.076	0.076	0.000	0.000	0.000	0.000
122	A	160	ALA	0	0.010	0.012	37.399	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	161	VAL	0	-0.002	0.003	31.953	0.001	0.001	0.000	0.000	0.000	0.000
124	A	162	VAL	0	-0.051	-0.029	34.182	0.002	0.002	0.000	0.000	0.000	0.000
125	A	163	VAL	0	0.008	0.002	29.374	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	164	ASN	0	-0.031	-0.059	30.090	0.005	0.005	0.000	0.000	0.000	0.000
127	A	165	PRO	0	0.019	0.022	25.751	0.006	0.006	0.000	0.000	0.000	0.000
128	A	166	GLU	-1	-0.823	-0.907	27.150	0.061	0.061	0.000	0.000	0.000	0.000
129	A	167	ASP	-1	-0.843	-0.927	25.855	0.125	0.125	0.000	0.000	0.000	0.000
130	A	168	GLN	0	0.019	0.021	18.905	0.003	0.003	0.000	0.000	0.000	0.000
131	A	169	SER	0	0.027	0.024	22.237	-0.020	-0.020	0.000	0.000	0.000	0.000
132	A	170	LEU	0	0.025	0.021	23.976	-0.025	-0.025	0.000	0.000	0.000	0.000
133	A	171	LEU	0	-0.038	-0.016	20.102	-0.027	-0.027	0.000	0.000	0.000	0.000
134	A	172	GLU	-1	-0.845	-0.939	18.678	0.120	0.120	0.000	0.000	0.000	0.000
135	A	173	GLU	-1	-0.944	-0.978	21.607	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	174	CYS	0	-0.047	-0.021	24.906	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	175	ILE	0	0.003	0.002	18.721	-0.022	-0.022	0.000	0.000	0.000	0.000
138	A	176	THR	0	-0.028	-0.008	22.354	-0.038	-0.038	0.000	0.000	0.000	0.000
139	A	177	LEU	0	-0.058	-0.021	23.596	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	178	VAL	0	0.024	-0.003	25.025	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	179	GLY	0	0.053	0.038	23.313	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	180	LYS	1	0.938	0.970	24.153	0.087	0.087	0.000	0.000	0.000	0.000
143	A	181	ILE	0	0.008	0.000	27.018	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	182	THR	0	-0.052	-0.036	25.910	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	183	ASN	0	-0.011	0.002	26.780	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	184	ASN	0	0.000	0.000	21.764	-0.050	-0.050	0.000	0.000	0.000	0.000
147	A	185	ALA	0	0.026	0.002	21.351	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	186	GLY	0	0.081	0.051	18.600	0.000	0.000	0.000	0.000	0.000	0.000
149	A	187	ARG	1	0.911	0.952	16.585	0.340	0.340	0.000	0.000	0.000	0.000
150	A	188	ALA	0	0.014	-0.006	16.608	0.001	0.001	0.000	0.000	0.000	0.000
151	A	189	GLU	-1	-0.942	-0.971	15.511	-0.306	-0.306	0.000	0.000	0.000	0.000
152	A	190	ALA	0	0.043	0.030	12.488	0.026	0.026	0.000	0.000	0.000	0.000
153	A	191	LEU	0	0.004	0.018	12.756	0.046	0.046	0.000	0.000	0.000	0.000
154	A	192	ASN	0	-0.009	-0.028	14.523	0.123	0.123	0.000	0.000	0.000	0.000
155	A	193	ASN	0	-0.005	0.001	11.700	0.201	0.201	0.000	0.000	0.000	0.000
156	A	194	SER	0	0.010	0.002	10.044	0.082	0.082	0.000	0.000	0.000	0.000
157	A	195	ILE	0	-0.010	-0.001	11.044	0.231	0.231	0.000	0.000	0.000	0.000
158	A	196	LYS	1	0.929	0.958	13.824	0.088	0.088	0.000	0.000	0.000	0.000
159	A	197	THR	0	-0.006	-0.002	7.763	0.056	0.056	0.000	0.000	0.000	0.000
160	A	198	PHE	0	0.017	0.007	5.333	0.201	0.201	0.000	0.000	0.000	0.000
161	A	199	LEU	0	-0.019	-0.008	10.657	0.067	0.067	0.000	0.000	0.000	0.000
162	A	200	ALA	0	-0.058	-0.022	12.560	0.001	0.001	0.000	0.000	0.000	0.000
163	A	201	ASP	-1	-0.856	-0.938	7.480	1.942	1.942	0.000	0.000	0.000	0.000
164	A	202	ASN	0	-0.052	-0.026	10.936	0.091	0.091	0.000	0.000	0.000	0.000
165	A	203	LYS	1	0.897	0.943	13.306	-0.530	-0.530	0.000	0.000	0.000	0.000
166	A	204	THR	0	-0.065	-0.029	12.258	-0.030	-0.030	0.000	0.000	0.000	0.000
167	A	205	ASN	0	0.036	0.018	9.787	-0.025	-0.025	0.000	0.000	0.000	0.000
168	A	206	VAL	0	-0.044	-0.020	13.770	-0.066	-0.066	0.000	0.000	0.000	0.000
169	A	207	SER	0	-0.101	-0.028	17.175	-0.103	-0.103	0.000	0.000	0.000	0.000
170	A	208	GLY	0	0.000	-0.015	19.202	0.024	0.024	0.000	0.000	0.000	0.000
171	A	209	GLY	0	0.005	0.006	21.712	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	210	ASN	0	-0.018	-0.005	23.391	-0.033	-0.033	0.000	0.000	0.000	0.000
173	A	211	THR	0	0.021	0.004	24.170	0.021	0.021	0.000	0.000	0.000	0.000
174	A	212	PRO	0	0.026	0.019	24.787	-0.035	-0.035	0.000	0.000	0.000	0.000
175	A	213	SER	0	-0.077	-0.031	27.796	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	214	VAL	0	0.042	0.007	26.506	0.002	0.002	0.000	0.000	0.000	0.000
177	A	215	TYR	0	-0.006	-0.013	29.914	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	216	LEU	0	0.004	0.000	27.198	0.007	0.007	0.000	0.000	0.000	0.000
179	A	217	ALA	0	0.039	0.037	30.906	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	218	GLY	0	0.064	0.010	31.677	0.005	0.005	0.000	0.000	0.000	0.000
181	A	219	ASN	0	0.033	-0.006	32.004	0.005	0.005	0.000	0.000	0.000	0.000
182	A	220	SER	0	-0.024	-0.013	34.487	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	221	SER	0	0.033	0.006	37.672	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	222	VAL	0	0.095	0.052	35.958	0.004	0.004	0.000	0.000	0.000	0.000
185	A	223	LEU	0	0.004	0.018	37.458	0.007	0.007	0.000	0.000	0.000	0.000
186	A	224	SER	0	-0.042	0.018	36.870	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	225	THR	0	0.017	-0.027	34.166	0.010	0.010	0.000	0.000	0.000	0.000
188	A	226	ALA	0	0.030	-0.004	31.688	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	227	GLY	0	0.075	0.051	33.205	0.009	0.009	0.000	0.000	0.000	0.000
190	A	228	SER	0	-0.019	-0.025	31.473	0.003	0.003	0.000	0.000	0.000	0.000
191	A	229	LYS	1	0.866	0.946	31.426	-0.092	-0.092	0.000	0.000	0.000	0.000
192	A	230	MET	0	-0.020	0.018	31.002	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	231	TYR	0	0.027	0.011	21.335	0.014	0.014	0.000	0.000	0.000	0.000
194	A	232	GLN	0	0.100	0.034	25.717	0.022	0.022	0.000	0.000	0.000	0.000
195	A	233	ASN	0	0.020	0.023	25.828	0.023	0.023	0.000	0.000	0.000	0.000
196	A	234	THR	0	-0.019	-0.016	23.125	0.018	0.018	0.000	0.000	0.000	0.000
197	A	235	LEU	0	-0.027	-0.012	20.732	0.031	0.031	0.000	0.000	0.000	0.000
198	A	236	LEU	0	0.005	0.019	21.446	0.041	0.041	0.000	0.000	0.000	0.000
199	A	237	THR	0	-0.069	-0.037	23.072	0.028	0.028	0.000	0.000	0.000	0.000
200	A	238	ASN	0	-0.002	-0.009	18.578	0.024	0.024	0.000	0.000	0.000	0.000
201	A	239	ALA	0	0.000	0.011	18.148	0.072	0.072	0.000	0.000	0.000	0.000
202	A	240	GLY	0	0.059	0.035	19.614	0.015	0.015	0.000	0.000	0.000	0.000
203	A	241	GLY	0	0.047	0.025	21.657	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	242	LYS	1	0.851	0.924	24.978	-0.256	-0.256	0.000	0.000	0.000	0.000
205	A	243	ASN	0	0.005	-0.018	28.352	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	244	VAL	0	0.006	-0.009	30.685	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	245	ALA	0	0.000	0.011	33.864	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	246	SER	0	-0.031	-0.028	32.804	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	247	GLU	-1	-0.948	-0.976	34.462	0.124	0.124	0.000	0.000	0.000	0.000
210	A	248	LEU	0	-0.001	0.017	37.172	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	249	THR	0	-0.060	-0.031	37.512	0.002	0.002	0.000	0.000	0.000	0.000
212	A	250	ASP	-1	-0.868	-0.945	38.677	0.087	0.087	0.000	0.000	0.000	0.000
213	A	251	THR	0	-0.053	-0.042	36.772	0.006	0.006	0.000	0.000	0.000	0.000
214	A	252	TYR	0	-0.048	-0.024	33.643	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	253	TRP	0	-0.007	0.018	30.842	0.004	0.004	0.000	0.000	0.000	0.000
216	A	254	ALA	0	0.019	0.014	36.752	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	255	ASN	0	-0.042	-0.017	39.158	0.009	0.009	0.000	0.000	0.000	0.000
218	A	256	VAL	0	0.007	0.010	39.683	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	257	SER	0	0.031	0.012	42.422	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	258	TYR	0	0.018	-0.047	41.583	0.003	0.003	0.000	0.000	0.000	0.000
221	A	259	GLU	-1	-0.896	-0.957	43.166	0.091	0.091	0.000	0.000	0.000	0.000
222	A	260	GLN	0	-0.039	-0.009	40.970	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	261	ILE	0	-0.005	0.004	37.628	0.007	0.007	0.000	0.000	0.000	0.000
224	A	262	LEU	0	-0.048	-0.028	39.418	0.008	0.008	0.000	0.000	0.000	0.000
225	A	263	ALA	0	-0.055	-0.021	41.355	0.004	0.004	0.000	0.000	0.000	0.000
226	A	264	TRP	0	-0.003	-0.016	37.131	0.004	0.004	0.000	0.000	0.000	0.000
227	A	265	ASN	0	-0.037	0.007	37.229	0.010	0.010	0.000	0.000	0.000	0.000
228	A	266	PRO	0	0.012	0.019	32.980	0.008	0.008	0.000	0.000	0.000	0.000
229	A	267	ASP	-1	-0.833	-0.925	30.102	0.229	0.229	0.000	0.000	0.000	0.000
230	A	268	TYR	0	-0.007	-0.016	25.797	0.001	0.001	0.000	0.000	0.000	0.000
231	A	269	ILE	0	-0.013	-0.010	29.924	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	270	VAL	0	-0.011	-0.004	25.219	0.010	0.010	0.000	0.000	0.000	0.000
233	A	271	ILE	0	-0.024	-0.019	28.155	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	272	ALA	0	-0.003	-0.005	27.823	0.012	0.012	0.000	0.000	0.000	0.000
235	A	273	ALA	0	0.019	0.013	25.334	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	274	ASP	-1	-0.944	-0.979	27.277	0.076	0.076	0.000	0.000	0.000	0.000
237	A	275	ALA	0	-0.071	-0.018	30.420	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	276	THR	0	-0.056	-0.032	32.873	0.000	0.000	0.000	0.000	0.000	0.000
239	A	277	TYR	0	-0.021	0.001	34.241	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	278	THR	0	-0.023	-0.034	32.367	0.010	0.010	0.000	0.000	0.000	0.000
241	A	279	VAL	0	0.058	0.012	28.869	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	280	ASP	-1	-0.894	-0.943	32.182	0.123	0.123	0.000	0.000	0.000	0.000
243	A	281	ASP	-1	-0.858	-0.925	35.075	0.091	0.091	0.000	0.000	0.000	0.000
244	A	282	ILE	0	-0.020	-0.011	33.379	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	283	LEU	0	-0.063	-0.029	32.876	0.000	0.000	0.000	0.000	0.000	0.000
246	A	284	ASN	0	-0.038	-0.009	37.023	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	285	ASP	-1	-0.832	-0.877	39.833	0.090	0.090	0.000	0.000	0.000	0.000
248	A	286	ALA	0	0.020	-0.006	41.695	0.004	0.004	0.000	0.000	0.000	0.000
249	A	287	ASN	0	-0.045	-0.017	44.217	0.001	0.001	0.000	0.000	0.000	0.000
250	A	288	LEU	0	0.012	-0.004	37.947	0.002	0.002	0.000	0.000	0.000	0.000
251	A	289	ALA	0	-0.002	0.006	40.005	0.008	0.008	0.000	0.000	0.000	0.000
252	A	290	GLY	0	-0.036	-0.020	41.266	0.004	0.004	0.000	0.000	0.000	0.000
253	A	291	CYS	0	-0.041	0.003	37.289	0.006	0.006	0.000	0.000	0.000	0.000
254	A	292	ASN	0	0.023	-0.017	34.556	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	293	ALA	0	0.026	0.032	32.391	0.003	0.003	0.000	0.000	0.000	0.000
256	A	294	VAL	0	0.012	0.002	33.309	0.005	0.005	0.000	0.000	0.000	0.000
257	A	295	LYS	1	0.869	0.945	35.877	-0.138	-0.138	0.000	0.000	0.000	0.000
258	A	296	ASN	0	-0.052	-0.031	32.152	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	297	LYS	1	0.916	0.960	31.860	-0.141	-0.141	0.000	0.000	0.000	0.000
260	A	298	ASN	0	-0.003	0.021	28.524	0.017	0.017	0.000	0.000	0.000	0.000
261	A	299	VAL	0	-0.001	-0.012	29.681	0.000	0.000	0.000	0.000	0.000	0.000
262	A	300	VAL	0	0.003	0.007	24.494	0.000	0.000	0.000	0.000	0.000	0.000
263	A	301	LYS	1	0.849	0.922	26.217	-0.132	-0.132	0.000	0.000	0.000	0.000
264	A	302	LEU	0	-0.030	-0.002	21.983	0.016	0.016	0.000	0.000	0.000	0.000
265	A	303	PRO	0	0.027	0.017	20.359	-0.024	-0.024	0.000	0.000	0.000	0.000
266	A	304	ASN	0	0.025	0.005	23.485	0.000	0.000	0.000	0.000	0.000	0.000
267	A	305	ASN	0	-0.012	-0.009	20.929	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	306	ILE	0	-0.003	0.005	18.048	-0.022	-0.022	0.000	0.000	0.000	0.000
269	A	307	GLU	-1	-0.798	-0.893	20.185	0.008	0.008	0.000	0.000	0.000	0.000
270	A	308	ALA	0	0.017	0.029	22.247	0.022	0.022	0.000	0.000	0.000	0.000
271	A	309	TRP	0	-0.030	-0.024	17.596	0.023	0.023	0.000	0.000	0.000	0.000
272	A	310	ASP	-1	-0.830	-0.930	22.182	0.168	0.168	0.000	0.000	0.000	0.000
273	A	311	SER	0	-0.026	-0.016	24.693	-0.015	-0.015	0.000	0.000	0.000	0.000
274	A	312	PRO	0	-0.007	0.014	22.889	0.010	0.010	0.000	0.000	0.000	0.000
275	A	313	VAL	0	0.012	0.000	20.697	-0.025	-0.025	0.000	0.000	0.000	0.000
276	A	314	PRO	0	0.034	0.004	18.117	0.030	0.030	0.000	0.000	0.000	0.000
277	A	315	GLY	0	0.073	0.028	15.967	0.021	0.021	0.000	0.000	0.000	0.000
278	A	316	SER	0	-0.046	-0.023	16.975	0.056	0.056	0.000	0.000	0.000	0.000
279	A	317	PHE	0	0.034	0.018	11.291	0.024	0.024	0.000	0.000	0.000	0.000
280	A	318	LEU	0	0.014	0.003	12.298	0.101	0.101	0.000	0.000	0.000	0.000
281	A	319	GLY	0	0.039	0.021	15.592	0.027	0.027	0.000	0.000	0.000	0.000
282	A	320	SER	0	-0.017	-0.013	17.156	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	321	ILE	0	0.028	0.019	11.173	0.023	0.023	0.000	0.000	0.000	0.000
284	A	322	TYR	0	-0.017	-0.004	15.281	0.010	0.010	0.000	0.000	0.000	0.000
285	A	323	ILE	0	0.015	0.008	17.802	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	324	ALA	0	0.019	0.014	16.367	-0.019	-0.019	0.000	0.000	0.000	0.000
287	A	325	SER	0	-0.082	-0.049	16.187	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	326	VAL	0	-0.045	-0.015	17.801	-0.032	-0.032	0.000	0.000	0.000	0.000
289	A	327	LEU	0	-0.095	-0.046	21.415	-0.027	-0.027	0.000	0.000	0.000	0.000
290	A	328	HIS	0	-0.051	-0.026	18.426	-0.012	-0.012	0.000	0.000	0.000	0.000
291	A	329	PRO	0	0.026	0.028	17.729	0.090	0.090	0.000	0.000	0.000	0.000
292	A	330	GLU	-1	-0.948	-0.988	17.399	0.611	0.611	0.000	0.000	0.000	0.000
293	A	331	LYS	1	0.871	0.947	14.904	-0.653	-0.653	0.000	0.000	0.000	0.000
294	A	332	VAL	0	-0.019	0.000	12.882	0.213	0.213	0.000	0.000	0.000	0.000
295	A	333	THR	0	0.051	0.029	12.856	-0.097	-0.097	0.000	0.000	0.000	0.000
296	A	334	LYS	1	0.918	0.920	13.993	-0.297	-0.297	0.000	0.000	0.000	0.000
297	A	335	ASP	-1	-0.855	-0.922	12.622	0.551	0.551	0.000	0.000	0.000	0.000
298	A	336	PHE	0	-0.017	-0.005	6.515	-0.028	-0.028	0.000	0.000	0.000	0.000
299	A	337	TYR	0	0.058	0.015	10.132	0.035	0.035	0.000	0.000	0.000	0.000
300	A	338	GLU	-1	-0.847	-0.918	12.524	0.330	0.330	0.000	0.000	0.000	0.000
301	A	339	THR	0	-0.030	-0.010	6.868	-0.195	-0.195	0.000	0.000	0.000	0.000
302	A	340	CYS	0	-0.054	-0.027	8.584	-0.025	-0.025	0.000	0.000	0.000	0.000
303	A	341	VAL	0	-0.010	0.003	9.512	-0.224	-0.224	0.000	0.000	0.000	0.000
304	A	342	THR	0	-0.027	-0.013	11.003	-0.128	-0.128	0.000	0.000	0.000	0.000
305	A	343	LYS	1	0.983	0.987	5.355	1.594	1.594	0.000	0.000	0.000	0.000
306	A	344	PHE	0	0.028	0.031	9.176	-0.189	-0.189	0.000	0.000	0.000	0.000
307	A	345	TYR	0	-0.039	-0.066	11.302	-0.071	-0.071	0.000	0.000	0.000	0.000
308	A	346	GLU	-1	-0.879	-0.938	11.056	-0.536	-0.536	0.000	0.000	0.000	0.000
309	A	347	SER	0	-0.090	-0.053	9.635	-0.155	-0.155	0.000	0.000	0.000	0.000
310	A	348	PHE	0	-0.050	-0.021	11.166	-0.018	-0.018	0.000	0.000	0.000	0.000
311	A	349	TYR	0	-0.034	-0.048	15.158	0.033	0.033	0.000	0.000	0.000	0.000
312	A	350	GLY	0	-0.001	0.025	16.243	0.023	0.023	0.000	0.000	0.000	0.000
313	A	351	PHE	0	-0.046	-0.028	16.840	0.021	0.021	0.000	0.000	0.000	0.000
314	A	352	THR	0	0.021	0.007	14.891	-0.010	-0.010	0.000	0.000	0.000	0.000
315	A	353	PRO	0	-0.053	-0.011	14.721	0.026	0.026	0.000	0.000	0.000	0.000
316	A	354	ALA	0	0.006	0.008	17.315	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:39:SER)