FMO DATABASE

FMODB ID: KGNM3

Calculation Name: 4HH2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HH2

Chain ID: A

ChEMBL ID:

UniProt ID: Q3J179

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	373
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4381619.141145
FMO2-HF: Nuclear repulsion	4237608.417511
FMO2-HF: Total energy	-144010.723635
FMO2-MP2: Total energy	-144431.860097

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:6:SER)

Summations of interaction energy for fragment #1(A:6: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.
0.599	1.72	-0.006	-0.421	-0.695	0.002

Interaction energy analysis for fragmet #1(A:6:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.022

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	8	PRO	0	0.003	-0.004	3.865	-0.414	0.707	-0.006	-0.421	-0.695	0.002
4	A	9	SER	0	-0.006	0.004	6.182	0.549	0.549	0.000	0.000	0.000	0.000
5	A	10	LEU	0	-0.017	-0.011	8.966	-0.220	-0.220	0.000	0.000	0.000	0.000
6	A	11	ALA	0	0.030	0.017	12.118	0.058	0.058	0.000	0.000	0.000	0.000
7	A	12	PRO	0	0.033	0.001	15.822	0.044	0.044	0.000	0.000	0.000	0.000
8	A	13	ASP	-1	-0.850	-0.921	17.408	0.237	0.237	0.000	0.000	0.000	0.000
9	A	14	LEU	0	0.012	0.011	14.182	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	15	VAL	0	-0.040	-0.023	12.576	0.052	0.052	0.000	0.000	0.000	0.000
11	A	16	ARG	1	0.816	0.885	14.965	-0.203	-0.203	0.000	0.000	0.000	0.000
12	A	17	ASP	-1	-0.828	-0.917	18.452	0.242	0.242	0.000	0.000	0.000	0.000
13	A	18	LEU	0	-0.038	-0.005	12.014	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	19	ILE	0	-0.040	-0.021	15.034	0.035	0.035	0.000	0.000	0.000	0.000
15	A	20	ALA	0	-0.009	-0.011	16.805	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	21	THR	0	-0.080	-0.061	17.968	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	22	ALA	0	-0.036	-0.007	14.703	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	23	ALA	0	-0.058	-0.021	16.688	0.009	0.009	0.000	0.000	0.000	0.000
19	A	24	ASP	-1	-0.748	-0.856	19.683	0.255	0.255	0.000	0.000	0.000	0.000
20	A	25	ILE	0	0.008	-0.002	23.273	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	26	SER	0	-0.017	-0.013	21.030	0.039	0.039	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.005	0.010	23.087	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	28	LEU	0	-0.016	0.006	21.901	0.038	0.038	0.000	0.000	0.000	0.000
24	A	29	VAL	0	0.025	0.015	24.655	-0.030	-0.030	0.000	0.000	0.000	0.000
25	A	30	SER	0	0.002	-0.006	26.452	0.022	0.022	0.000	0.000	0.000	0.000
26	A	31	GLN	0	0.010	-0.010	27.860	0.014	0.014	0.000	0.000	0.000	0.000
27	A	32	GLU	-1	-0.888	-0.941	28.972	0.194	0.194	0.000	0.000	0.000	0.000
28	A	33	GLY	0	-0.014	0.009	31.061	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	34	VAL	0	-0.039	-0.017	31.813	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	35	VAL	0	0.003	0.007	29.154	0.020	0.020	0.000	0.000	0.000	0.000
31	A	36	ARG	1	0.792	0.866	24.325	-0.302	-0.302	0.000	0.000	0.000	0.000
32	A	37	GLU	-1	-0.810	-0.884	23.788	0.266	0.266	0.000	0.000	0.000	0.000
33	A	38	VAL	0	-0.018	-0.017	26.779	0.019	0.019	0.000	0.000	0.000	0.000
34	A	39	MET	0	-0.038	-0.003	21.003	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.013	0.003	24.077	0.015	0.015	0.000	0.000	0.000	0.000
36	A	41	ASN	0	0.033	0.016	21.245	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	42	PRO	0	-0.041	-0.035	23.236	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	43	HIS	0	-0.050	-0.013	21.831	-0.032	-0.032	0.000	0.000	0.000	0.000
39	A	44	HIS	0	-0.038	-0.026	25.140	0.001	0.001	0.000	0.000	0.000	0.000
40	A	45	PRO	0	-0.018	-0.012	27.085	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	46	SER	0	0.043	0.028	30.478	0.012	0.012	0.000	0.000	0.000	0.000
42	A	47	PHE	0	0.039	0.019	27.470	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	48	GLY	0	0.031	0.033	32.735	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	49	GLN	0	-0.006	-0.006	33.711	0.012	0.012	0.000	0.000	0.000	0.000
45	A	50	LEU	0	0.002	-0.011	30.584	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	51	SER	0	0.059	0.038	32.370	0.006	0.006	0.000	0.000	0.000	0.000
47	A	52	GLU	-1	-0.967	-0.986	33.298	0.107	0.107	0.000	0.000	0.000	0.000
48	A	53	TRP	0	-0.024	-0.024	30.211	0.003	0.003	0.000	0.000	0.000	0.000
49	A	54	GLU	-1	-0.889	-0.939	29.387	0.191	0.191	0.000	0.000	0.000	0.000
50	A	55	GLY	0	-0.018	-0.008	32.868	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	56	ARG	1	0.802	0.894	34.351	-0.132	-0.132	0.000	0.000	0.000	0.000
52	A	57	PRO	0	-0.002	-0.003	34.204	0.013	0.013	0.000	0.000	0.000	0.000
53	A	58	LEU	0	0.019	0.004	29.583	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	59	GLU	-1	-0.988	-1.020	33.393	0.139	0.139	0.000	0.000	0.000	0.000
55	A	60	GLU	-1	-0.797	-0.885	36.447	0.116	0.116	0.000	0.000	0.000	0.000
56	A	61	VAL	0	-0.013	0.008	33.467	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	62	LEU	0	-0.016	-0.007	31.710	0.010	0.010	0.000	0.000	0.000	0.000
58	A	63	THR	0	0.084	0.052	35.847	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	64	ALA	0	0.037	0.002	37.486	0.007	0.007	0.000	0.000	0.000	0.000
60	A	65	GLU	-1	-0.769	-0.855	36.160	0.158	0.158	0.000	0.000	0.000	0.000
61	A	66	SER	0	0.013	-0.009	33.484	0.011	0.011	0.000	0.000	0.000	0.000
62	A	67	VAL	0	0.015	0.027	33.478	0.014	0.014	0.000	0.000	0.000	0.000
63	A	68	ALA	0	-0.018	-0.007	34.724	0.008	0.008	0.000	0.000	0.000	0.000
64	A	69	LYS	1	0.791	0.882	31.892	-0.165	-0.165	0.000	0.000	0.000	0.000
65	A	70	PHE	0	0.063	0.020	27.100	0.012	0.012	0.000	0.000	0.000	0.000
66	A	71	ARG	1	0.970	1.000	30.033	-0.151	-0.151	0.000	0.000	0.000	0.000
67	A	72	LEU	0	-0.024	-0.011	31.579	0.007	0.007	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.849	0.926	27.327	-0.230	-0.230	0.000	0.000	0.000	0.000
69	A	74	SER	0	0.001	-0.020	26.355	0.020	0.020	0.000	0.000	0.000	0.000
70	A	75	GLU	-1	-0.835	-0.902	26.788	0.261	0.261	0.000	0.000	0.000	0.000
71	A	76	GLY	0	-0.015	-0.008	28.010	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	77	LEU	0	-0.052	0.001	20.538	0.015	0.015	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.810	-0.889	22.339	0.316	0.316	0.000	0.000	0.000	0.000
74	A	79	PRO	0	0.029	0.019	19.024	0.047	0.047	0.000	0.000	0.000	0.000
75	A	80	GLY	0	-0.030	-0.018	15.307	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	81	ARG	1	0.888	0.943	15.940	-0.390	-0.390	0.000	0.000	0.000	0.000
77	A	82	GLY	0	0.004	0.011	16.944	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	83	SER	0	-0.035	-0.006	16.621	0.009	0.009	0.000	0.000	0.000	0.000
79	A	84	VAL	0	0.001	0.005	19.149	-0.028	-0.028	0.000	0.000	0.000	0.000
80	A	85	ALA	0	0.000	0.014	22.480	0.000	0.000	0.000	0.000	0.000	0.000
81	A	86	VAL	0	-0.032	-0.025	23.719	-0.025	-0.025	0.000	0.000	0.000	0.000
82	A	87	GLU	-1	-0.890	-0.941	26.780	0.215	0.215	0.000	0.000	0.000	0.000
83	A	88	LEU	0	-0.049	-0.021	28.491	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	89	ASN	0	-0.008	-0.020	31.362	0.002	0.002	0.000	0.000	0.000	0.000
85	A	90	HIS	0	0.021	0.015	29.998	0.015	0.015	0.000	0.000	0.000	0.000
86	A	91	ILE	0	0.028	0.015	34.265	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	92	ASP	-1	-0.818	-0.909	36.452	0.117	0.117	0.000	0.000	0.000	0.000
88	A	93	PRO	0	0.006	-0.003	36.534	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.846	0.941	39.766	-0.088	-0.088	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.028	-0.020	41.282	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	96	PHE	0	-0.048	-0.015	39.897	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.900	-0.952	38.014	0.124	0.124	0.000	0.000	0.000	0.000
93	A	98	PHE	0	-0.034	-0.040	30.695	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	99	PRO	0	0.000	0.023	32.460	0.008	0.008	0.000	0.000	0.000	0.000
95	A	100	ILE	0	0.000	-0.004	26.460	0.002	0.002	0.000	0.000	0.000	0.000
96	A	101	ARG	1	0.921	0.974	22.142	-0.292	-0.292	0.000	0.000	0.000	0.000
97	A	102	TYR	0	0.017	-0.020	23.471	0.025	0.025	0.000	0.000	0.000	0.000
98	A	103	ILE	0	-0.049	-0.029	18.193	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.002	0.008	20.399	0.028	0.028	0.000	0.000	0.000	0.000
100	A	105	HIS	0	0.026	-0.016	15.855	0.101	0.101	0.000	0.000	0.000	0.000
101	A	106	ARG	1	0.785	0.893	19.615	-0.330	-0.330	0.000	0.000	0.000	0.000
102	A	107	LEU	0	0.001	-0.006	17.639	0.072	0.072	0.000	0.000	0.000	0.000
103	A	108	PRO	0	-0.017	-0.036	16.360	-0.048	-0.048	0.000	0.000	0.000	0.000
104	A	109	ALA	0	-0.044	-0.011	19.688	-0.038	-0.038	0.000	0.000	0.000	0.000
105	A	110	ASP	-1	-0.721	-0.825	21.489	0.313	0.313	0.000	0.000	0.000	0.000
106	A	111	ARG	1	0.807	0.883	23.477	-0.318	-0.318	0.000	0.000	0.000	0.000
107	A	112	SER	0	-0.047	-0.046	23.194	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	113	ILE	0	0.007	-0.007	23.034	0.039	0.039	0.000	0.000	0.000	0.000
109	A	114	LEU	0	0.022	0.020	17.400	-0.020	-0.020	0.000	0.000	0.000	0.000
110	A	115	MET	0	-0.057	-0.019	21.366	0.013	0.013	0.000	0.000	0.000	0.000
111	A	116	LEU	0	0.030	0.013	16.066	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	117	GLY	0	0.040	0.014	20.402	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	118	ARG	1	0.812	0.897	18.811	-0.343	-0.343	0.000	0.000	0.000	0.000
114	A	119	ASP	-1	-0.766	-0.861	24.192	0.155	0.155	0.000	0.000	0.000	0.000
115	A	120	LEU	0	-0.013	-0.004	27.636	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	121	ARG	1	0.805	0.868	30.268	-0.162	-0.162	0.000	0.000	0.000	0.000
117	A	122	PRO	0	0.049	0.024	30.432	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	123	ILE	0	-0.013	-0.010	28.424	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	124	ALA	0	0.010	0.002	33.040	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	125	GLU	-1	-0.909	-0.951	35.928	0.084	0.084	0.000	0.000	0.000	0.000
121	A	126	VAL	0	0.034	0.008	35.319	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	127	GLN	0	-0.028	-0.006	36.809	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.030	-0.025	38.652	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	129	GLN	0	-0.030	-0.011	39.497	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.008	0.003	37.597	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	131	VAL	0	-0.001	0.011	42.022	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	132	ALA	0	0.002	-0.001	44.468	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	133	ALA	0	-0.009	-0.005	44.463	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	134	GLN	0	-0.024	-0.027	43.301	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.015	-0.003	47.127	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	136	ALA	0	-0.029	-0.006	49.884	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	137	MET	0	0.024	0.001	46.374	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	138	GLU	-1	-0.897	-0.938	50.384	0.048	0.048	0.000	0.000	0.000	0.000
134	A	139	ARG	1	0.851	0.915	52.789	-0.043	-0.043	0.000	0.000	0.000	0.000
135	A	140	ASP	-1	-0.857	-0.902	53.741	0.037	0.037	0.000	0.000	0.000	0.000
136	A	141	TYR	0	-0.002	0.003	53.844	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	142	GLU	-1	-0.939	-0.971	55.812	0.037	0.037	0.000	0.000	0.000	0.000
138	A	143	THR	0	-0.014	-0.027	58.572	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	144	GLN	0	-0.035	-0.016	56.676	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	145	ARG	1	0.896	0.956	58.501	-0.032	-0.032	0.000	0.000	0.000	0.000
141	A	146	GLU	-1	-0.759	-0.824	61.270	0.026	0.026	0.000	0.000	0.000	0.000
142	A	147	MET	0	-0.019	-0.012	63.756	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	148	GLU	-1	-0.827	-0.903	61.934	0.022	0.022	0.000	0.000	0.000	0.000
144	A	149	THR	0	-0.048	-0.049	64.551	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	150	ARG	1	0.791	0.856	66.910	-0.026	-0.026	0.000	0.000	0.000	0.000
146	A	151	TYR	0	-0.050	-0.042	67.258	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	152	ARG	1	0.804	0.872	64.493	-0.021	-0.021	0.000	0.000	0.000	0.000
148	A	153	VAL	0	-0.010	0.006	70.126	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	154	VAL	0	-0.013	-0.015	72.737	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	155	LEU	0	-0.045	-0.012	71.862	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	156	ASP	-1	-0.845	-0.938	74.499	0.015	0.015	0.000	0.000	0.000	0.000
152	A	157	VAL	0	-0.006	0.007	76.256	0.000	0.000	0.000	0.000	0.000	0.000
153	A	158	SER	0	-0.056	-0.016	78.060	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	159	ARG	1	0.973	0.969	79.965	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	160	ASP	-1	-0.851	-0.891	81.377	0.012	0.012	0.000	0.000	0.000	0.000
156	A	161	PRO	0	0.027	0.013	80.985	0.000	0.000	0.000	0.000	0.000	0.000
157	A	162	MET	0	-0.033	-0.004	77.096	0.000	0.000	0.000	0.000	0.000	0.000
158	A	163	VAL	0	-0.006	-0.017	75.090	0.000	0.000	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.029	0.002	69.109	0.000	0.000	0.000	0.000	0.000	0.000
160	A	165	VAL	0	0.030	0.000	71.129	0.000	0.000	0.000	0.000	0.000	0.000
161	A	166	SER	0	0.013	0.005	65.598	0.000	0.000	0.000	0.000	0.000	0.000
162	A	167	MET	0	-0.005	-0.015	68.362	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	168	SER	0	-0.041	-0.009	63.990	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	169	THR	0	-0.036	-0.028	64.386	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	170	GLY	0	-0.005	0.013	67.210	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	171	ARG	1	0.873	0.926	67.263	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	172	ILE	0	0.001	0.008	69.951	0.001	0.001	0.000	0.000	0.000	0.000
168	A	173	VAL	0	-0.026	-0.020	65.693	0.000	0.000	0.000	0.000	0.000	0.000
169	A	174	ASP	-1	-0.753	-0.857	68.082	0.018	0.018	0.000	0.000	0.000	0.000
170	A	175	LEU	0	-0.018	0.004	70.732	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	176	ASN	0	0.010	0.022	74.016	0.000	0.000	0.000	0.000	0.000	0.000
172	A	177	SER	0	0.029	-0.009	76.720	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	178	ALA	0	0.013	0.015	79.133	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	179	ALA	0	0.010	0.001	78.689	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	180	GLY	0	0.000	0.005	79.500	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	181	LEU	0	0.016	0.015	80.081	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	182	LEU	0	-0.001	0.002	83.666	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	183	LEU	0	-0.001	-0.018	79.105	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	184	GLY	0	-0.027	-0.016	82.253	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	185	GLY	0	-0.043	-0.032	79.017	0.000	0.000	0.000	0.000	0.000	0.000
181	A	186	VAL	0	0.035	0.020	75.147	0.000	0.000	0.000	0.000	0.000	0.000
182	A	187	ARG	1	0.886	0.921	69.571	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	188	GLN	0	0.002	-0.021	68.358	0.000	0.000	0.000	0.000	0.000	0.000
184	A	189	ASP	-1	-0.814	-0.881	71.465	0.010	0.010	0.000	0.000	0.000	0.000
185	A	190	LEU	0	-0.036	-0.013	73.851	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	191	LEU	0	-0.009	0.007	66.951	0.000	0.000	0.000	0.000	0.000	0.000
187	A	192	GLY	0	0.023	0.020	68.409	0.000	0.000	0.000	0.000	0.000	0.000
188	A	193	ALA	0	-0.018	-0.005	69.076	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	194	ALA	0	-0.006	-0.005	72.257	0.000	0.000	0.000	0.000	0.000	0.000
190	A	195	ILE	0	0.074	0.027	73.244	0.000	0.000	0.000	0.000	0.000	0.000
191	A	196	ALA	0	-0.027	-0.018	75.899	0.000	0.000	0.000	0.000	0.000	0.000
192	A	197	GLN	0	-0.051	-0.024	74.586	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	198	GLU	-1	-0.784	-0.849	76.948	0.007	0.007	0.000	0.000	0.000	0.000
194	A	199	PHE	0	0.029	0.007	79.387	0.000	0.000	0.000	0.000	0.000	0.000
195	A	200	GLU	-1	-0.919	-0.959	81.858	0.004	0.004	0.000	0.000	0.000	0.000
196	A	201	GLY	0	0.069	0.027	83.844	0.000	0.000	0.000	0.000	0.000	0.000
197	A	202	ARG	1	0.919	0.967	86.745	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	203	ARG	1	0.671	0.771	84.932	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	204	ARG	1	0.992	0.993	79.628	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	205	GLY	0	0.083	0.054	79.778	0.000	0.000	0.000	0.000	0.000	0.000
201	A	206	GLU	-1	-0.808	-0.904	80.316	0.003	0.003	0.000	0.000	0.000	0.000
202	A	207	PHE	0	0.107	0.045	77.969	0.000	0.000	0.000	0.000	0.000	0.000
203	A	208	MET	0	0.015	-0.007	73.704	0.001	0.001	0.000	0.000	0.000	0.000
204	A	209	GLU	-1	-0.790	-0.842	78.081	0.002	0.002	0.000	0.000	0.000	0.000
205	A	210	THR	0	0.029	0.019	80.331	0.000	0.000	0.000	0.000	0.000	0.000
206	A	211	MET	0	-0.016	0.001	73.402	0.000	0.000	0.000	0.000	0.000	0.000
207	A	212	THR	0	-0.030	-0.023	75.671	0.000	0.000	0.000	0.000	0.000	0.000
208	A	213	ASN	0	-0.031	-0.024	76.768	0.000	0.000	0.000	0.000	0.000	0.000
209	A	214	LEU	0	0.014	0.025	75.928	0.000	0.000	0.000	0.000	0.000	0.000
210	A	215	ALA	0	-0.022	-0.009	72.451	0.001	0.001	0.000	0.000	0.000	0.000
211	A	216	ALA	0	-0.033	-0.013	72.986	0.000	0.000	0.000	0.000	0.000	0.000
212	A	217	THR	0	-0.026	-0.017	75.534	0.000	0.000	0.000	0.000	0.000	0.000
213	A	218	GLU	-1	-0.784	-0.844	71.997	0.010	0.010	0.000	0.000	0.000	0.000
214	A	219	SER	0	-0.006	-0.020	75.822	0.001	0.001	0.000	0.000	0.000	0.000
215	A	220	ALA	0	0.024	-0.003	79.356	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	221	ALA	0	0.011	0.018	82.299	0.000	0.000	0.000	0.000	0.000	0.000
217	A	222	PRO	0	0.002	0.001	84.878	0.000	0.000	0.000	0.000	0.000	0.000
218	A	223	VAL	0	-0.033	-0.019	84.342	0.000	0.000	0.000	0.000	0.000	0.000
219	A	224	GLU	-1	-0.835	-0.902	86.579	0.005	0.005	0.000	0.000	0.000	0.000
220	A	225	VAL	0	-0.062	-0.028	83.787	0.000	0.000	0.000	0.000	0.000	0.000
221	A	226	LEU	0	-0.047	-0.017	86.148	0.000	0.000	0.000	0.000	0.000	0.000
222	A	227	ALA	0	0.015	0.020	83.972	0.000	0.000	0.000	0.000	0.000	0.000
223	A	228	ARG	1	0.828	0.906	78.568	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	229	ARG	1	0.730	0.836	75.412	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	230	SER	0	0.036	0.021	83.623	0.000	0.000	0.000	0.000	0.000	0.000
226	A	231	GLN	0	-0.045	-0.010	86.237	0.000	0.000	0.000	0.000	0.000	0.000
227	A	232	LYS	1	0.875	0.945	88.067	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	233	ARG	1	0.844	0.910	88.514	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.015	0.002	84.749	0.000	0.000	0.000	0.000	0.000	0.000
230	A	235	LEU	0	0.016	0.008	88.072	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	236	VAL	0	-0.008	0.009	81.310	0.000	0.000	0.000	0.000	0.000	0.000
232	A	237	VAL	0	0.049	0.009	83.509	0.000	0.000	0.000	0.000	0.000	0.000
233	A	238	PRO	0	-0.017	0.000	79.174	0.001	0.001	0.000	0.000	0.000	0.000
234	A	239	ARG	1	0.864	0.926	76.710	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	240	VAL	0	-0.012	-0.002	71.790	0.000	0.000	0.000	0.000	0.000	0.000
236	A	241	PHE	0	0.020	0.015	69.264	0.000	0.000	0.000	0.000	0.000	0.000
237	A	242	ARG	1	0.760	0.835	66.453	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	243	ALA	0	0.044	0.021	65.277	0.001	0.001	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.002	-0.004	59.794	0.000	0.000	0.000	0.000	0.000	0.000
240	A	245	GLY	0	0.008	0.013	60.281	0.000	0.000	0.000	0.000	0.000	0.000
241	A	246	GLU	-1	-0.886	-0.921	62.390	0.012	0.012	0.000	0.000	0.000	0.000
242	A	247	ARG	1	0.810	0.875	64.072	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	248	LEU	0	0.009	0.015	66.300	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	249	LEU	0	0.017	-0.001	69.871	0.000	0.000	0.000	0.000	0.000	0.000
245	A	250	LEU	0	-0.007	-0.005	73.499	0.000	0.000	0.000	0.000	0.000	0.000
246	A	251	CYS	0	-0.060	-0.025	75.533	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	252	GLN	0	0.013	-0.002	78.751	0.000	0.000	0.000	0.000	0.000	0.000
248	A	253	ILE	0	-0.043	-0.036	80.643	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	254	ASP	-1	-0.837	-0.899	84.357	0.010	0.010	0.000	0.000	0.000	0.000
250	A	255	PRO	0	-0.028	-0.026	88.141	0.000	0.000	0.000	0.000	0.000	0.000
251	A	256	ALA	0	-0.023	-0.021	90.357	0.000	0.000	0.000	0.000	0.000	0.000
252	A	257	ASP	-1	-0.870	-0.932	93.059	0.006	0.006	0.000	0.000	0.000	0.000
253	A	258	ALA	0	-0.008	-0.001	94.940	0.000	0.000	0.000	0.000	0.000	0.000
254	A	259	THR	0	-0.056	-0.040	95.885	0.000	0.000	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.028	-0.017	92.153	0.000	0.000	0.000	0.000	0.000	0.000
256	A	261	PRO	0	0.019	0.000	93.333	0.000	0.000	0.000	0.000	0.000	0.000
257	A	262	VAL	0	-0.055	-0.030	87.419	0.000	0.000	0.000	0.000	0.000	0.000
258	A	263	GLY	0	0.031	0.032	88.878	0.000	0.000	0.000	0.000	0.000	0.000
259	A	264	ASP	-1	-0.797	-0.882	85.639	0.012	0.012	0.000	0.000	0.000	0.000
260	A	265	GLU	-1	-0.874	-0.947	83.276	0.012	0.012	0.000	0.000	0.000	0.000
261	A	266	LEU	0	-0.031	-0.007	86.606	0.000	0.000	0.000	0.000	0.000	0.000
262	A	267	SER	0	-0.035	-0.048	88.192	0.000	0.000	0.000	0.000	0.000	0.000
263	A	268	GLU	-1	-0.922	-0.959	89.888	0.009	0.009	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.064	-0.043	86.882	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	270	LEU	0	-0.040	-0.015	91.118	0.000	0.000	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.012	0.014	93.698	0.000	0.000	0.000	0.000	0.000	0.000
267	A	272	ARG	1	0.782	0.839	91.934	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	273	LEU	0	-0.016	-0.007	93.475	0.000	0.000	0.000	0.000	0.000	0.000
269	A	274	TYR	0	-0.057	-0.042	95.878	0.000	0.000	0.000	0.000	0.000	0.000
270	A	275	HIS	0	-0.061	-0.058	98.987	0.000	0.000	0.000	0.000	0.000	0.000
271	A	276	GLU	-1	-0.837	-0.867	96.718	0.009	0.009	0.000	0.000	0.000	0.000
272	A	277	GLY	0	-0.017	0.011	97.968	0.000	0.000	0.000	0.000	0.000	0.000
273	A	278	VAL	0	-0.030	-0.026	98.813	0.000	0.000	0.000	0.000	0.000	0.000
274	A	279	ASP	-1	-0.797	-0.848	99.058	0.011	0.011	0.000	0.000	0.000	0.000
275	A	280	GLY	0	0.036	0.020	101.996	0.000	0.000	0.000	0.000	0.000	0.000
276	A	281	ILE	0	-0.032	-0.028	100.174	0.000	0.000	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.022	-0.012	104.012	0.000	0.000	0.000	0.000	0.000	0.000
278	A	283	PHE	0	-0.009	-0.001	100.807	0.000	0.000	0.000	0.000	0.000	0.000
279	A	284	SER	0	-0.006	-0.017	106.778	0.000	0.000	0.000	0.000	0.000	0.000
280	A	285	ASP	-1	-0.763	-0.840	108.719	0.009	0.009	0.000	0.000	0.000	0.000
281	A	286	ALA	0	0.031	0.004	110.853	0.000	0.000	0.000	0.000	0.000	0.000
282	A	287	ASP	-1	-0.926	-0.966	111.847	0.009	0.009	0.000	0.000	0.000	0.000
283	A	288	GLY	0	-0.006	-0.015	113.210	0.000	0.000	0.000	0.000	0.000	0.000
284	A	289	THR	0	-0.091	-0.031	114.135	0.000	0.000	0.000	0.000	0.000	0.000
285	A	290	ILE	0	0.037	0.018	110.735	0.000	0.000	0.000	0.000	0.000	0.000
286	A	291	ARG	1	1.000	1.006	103.327	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	292	GLY	0	-0.046	-0.043	107.736	0.000	0.000	0.000	0.000	0.000	0.000
288	A	293	ALA	0	0.037	0.033	107.075	0.000	0.000	0.000	0.000	0.000	0.000
289	A	294	ASN	0	0.052	0.038	102.187	0.000	0.000	0.000	0.000	0.000	0.000
290	A	295	GLU	-1	-0.784	-0.888	104.275	0.008	0.008	0.000	0.000	0.000	0.000
291	A	296	ALA	0	0.011	0.029	103.720	0.000	0.000	0.000	0.000	0.000	0.000
292	A	297	PHE	0	0.050	0.002	105.833	0.000	0.000	0.000	0.000	0.000	0.000
293	A	298	LEU	0	-0.052	-0.012	108.299	0.000	0.000	0.000	0.000	0.000	0.000
294	A	299	ASN	0	-0.030	-0.024	108.613	0.000	0.000	0.000	0.000	0.000	0.000
295	A	300	MET	0	-0.067	-0.010	105.957	0.000	0.000	0.000	0.000	0.000	0.000
296	A	301	THR	0	-0.016	-0.021	110.846	0.000	0.000	0.000	0.000	0.000	0.000
297	A	302	ASP	-1	-0.857	-0.935	114.240	0.007	0.007	0.000	0.000	0.000	0.000
298	A	303	SER	0	-0.026	-0.016	113.524	0.000	0.000	0.000	0.000	0.000	0.000
299	A	304	SER	0	-0.010	-0.010	114.115	0.000	0.000	0.000	0.000	0.000	0.000
300	A	305	SER	0	0.007	-0.008	113.090	0.000	0.000	0.000	0.000	0.000	0.000
301	A	306	LEU	0	0.046	0.024	107.925	0.000	0.000	0.000	0.000	0.000	0.000
302	A	307	ALA	0	-0.035	-0.031	111.917	0.000	0.000	0.000	0.000	0.000	0.000
303	A	308	ALA	0	-0.022	0.002	114.746	0.000	0.000	0.000	0.000	0.000	0.000
304	A	309	ILE	0	0.019	0.006	111.838	0.000	0.000	0.000	0.000	0.000	0.000
305	A	310	ARG	1	0.879	0.941	108.328	-0.008	-0.008	0.000	0.000	0.000	0.000
306	A	311	GLY	0	-0.025	-0.004	114.237	0.000	0.000	0.000	0.000	0.000	0.000
307	A	312	ARG	1	0.811	0.898	116.581	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	313	SER	0	0.018	0.012	116.176	0.000	0.000	0.000	0.000	0.000	0.000
309	A	314	ILE	0	0.045	0.007	110.783	0.000	0.000	0.000	0.000	0.000	0.000
310	A	315	ALA	0	-0.066	-0.037	114.839	0.000	0.000	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.804	-0.897	118.137	0.007	0.007	0.000	0.000	0.000	0.000
312	A	317	PHE	0	0.007	0.020	114.744	0.000	0.000	0.000	0.000	0.000	0.000
313	A	318	LEU	0	0.001	0.010	112.145	0.000	0.000	0.000	0.000	0.000	0.000
314	A	319	ALA	0	0.034	0.018	116.200	0.000	0.000	0.000	0.000	0.000	0.000
315	A	320	ARG	1	0.777	0.874	113.341	-0.010	-0.010	0.000	0.000	0.000	0.000
316	A	321	GLY	0	0.048	0.022	119.001	0.000	0.000	0.000	0.000	0.000	0.000
317	A	322	SER	0	-0.013	-0.021	117.884	0.000	0.000	0.000	0.000	0.000	0.000
318	A	323	VAL	0	0.005	0.008	117.548	0.000	0.000	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.714	-0.807	114.351	0.010	0.010	0.000	0.000	0.000	0.000
320	A	325	LEU	0	0.002	0.020	113.535	0.000	0.000	0.000	0.000	0.000	0.000
321	A	326	ARG	1	0.848	0.900	113.426	-0.010	-0.010	0.000	0.000	0.000	0.000
322	A	327	VAL	0	0.003	0.009	111.739	0.000	0.000	0.000	0.000	0.000	0.000
323	A	328	LEU	0	0.013	0.023	108.369	0.000	0.000	0.000	0.000	0.000	0.000
324	A	329	ILE	0	0.018	0.014	108.858	0.000	0.000	0.000	0.000	0.000	0.000
325	A	330	ASP	-1	-0.839	-0.909	109.166	0.011	0.011	0.000	0.000	0.000	0.000
326	A	331	SER	0	-0.042	-0.025	107.448	0.000	0.000	0.000	0.000	0.000	0.000
327	A	332	VAL	0	-0.020	-0.008	104.463	0.000	0.000	0.000	0.000	0.000	0.000
328	A	333	ARG	1	0.839	0.923	104.563	-0.011	-0.011	0.000	0.000	0.000	0.000
329	A	334	ARG	1	0.853	0.941	105.923	-0.012	-0.012	0.000	0.000	0.000	0.000
330	A	335	THR	0	0.012	0.002	100.986	0.000	0.000	0.000	0.000	0.000	0.000
331	A	336	GLY	0	0.029	0.040	100.433	0.000	0.000	0.000	0.000	0.000	0.000
332	A	337	GLN	0	-0.041	-0.035	96.372	0.000	0.000	0.000	0.000	0.000	0.000
333	A	338	LEU	0	-0.007	-0.008	101.415	0.000	0.000	0.000	0.000	0.000	0.000
334	A	339	ARG	1	0.945	0.967	98.154	-0.014	-0.014	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.015	-0.009	101.245	0.000	0.000	0.000	0.000	0.000	0.000
336	A	341	TYR	0	-0.054	-0.048	104.052	0.000	0.000	0.000	0.000	0.000	0.000
337	A	342	ALA	0	0.067	0.050	107.875	0.000	0.000	0.000	0.000	0.000	0.000
338	A	343	THR	0	-0.074	-0.066	110.065	0.000	0.000	0.000	0.000	0.000	0.000
339	A	344	ARG	1	0.895	0.941	113.111	-0.009	-0.009	0.000	0.000	0.000	0.000
340	A	345	LEU	0	0.029	0.024	110.689	0.000	0.000	0.000	0.000	0.000	0.000
341	A	346	THR	0	-0.087	-0.061	115.024	0.000	0.000	0.000	0.000	0.000	0.000
342	A	347	THR	0	0.009	-0.010	116.517	0.000	0.000	0.000	0.000	0.000	0.000
343	A	348	ASP	-1	-0.867	-0.910	118.806	0.007	0.007	0.000	0.000	0.000	0.000
344	A	349	PHE	0	-0.084	-0.044	120.526	0.000	0.000	0.000	0.000	0.000	0.000
345	A	350	ALA	0	0.010	0.025	118.095	0.000	0.000	0.000	0.000	0.000	0.000
346	A	351	GLY	0	-0.022	-0.017	119.922	0.000	0.000	0.000	0.000	0.000	0.000
347	A	352	GLN	0	0.001	0.010	118.069	0.000	0.000	0.000	0.000	0.000	0.000
348	A	353	ILE	0	0.052	0.042	111.628	0.000	0.000	0.000	0.000	0.000	0.000
349	A	354	ALA	0	-0.023	-0.010	112.288	0.000	0.000	0.000	0.000	0.000	0.000
350	A	355	ALA	0	0.025	0.007	109.351	0.000	0.000	0.000	0.000	0.000	0.000
351	A	356	GLU	-1	-0.920	-0.954	104.858	0.012	0.012	0.000	0.000	0.000	0.000
352	A	357	ILE	0	-0.017	-0.010	105.954	0.000	0.000	0.000	0.000	0.000	0.000
353	A	358	SER	0	-0.025	-0.001	101.525	0.000	0.000	0.000	0.000	0.000	0.000
354	A	359	ALA	0	0.030	0.005	103.213	0.000	0.000	0.000	0.000	0.000	0.000
355	A	360	THR	0	-0.033	-0.036	98.899	0.001	0.001	0.000	0.000	0.000	0.000
356	A	361	TRP	0	-0.023	-0.025	102.134	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	362	LEU	0	-0.023	-0.010	98.652	0.000	0.000	0.000	0.000	0.000	0.000
358	A	363	ASP	-1	-0.872	-0.934	101.556	0.011	0.011	0.000	0.000	0.000	0.000
359	A	364	ASP	-1	-0.763	-0.885	101.395	0.011	0.011	0.000	0.000	0.000	0.000
360	A	365	ARG	1	0.878	0.934	99.905	-0.012	-0.012	0.000	0.000	0.000	0.000
361	A	366	GLU	-1	-0.988	-0.982	105.194	0.010	0.010	0.000	0.000	0.000	0.000
362	A	367	ARG	1	0.760	0.834	106.158	-0.009	-0.009	0.000	0.000	0.000	0.000
363	A	368	PRO	0	-0.006	0.011	105.178	0.000	0.000	0.000	0.000	0.000	0.000
364	A	369	LEU	0	-0.060	-0.025	103.635	0.000	0.000	0.000	0.000	0.000	0.000
365	A	370	LEU	0	-0.031	-0.001	104.919	0.000	0.000	0.000	0.000	0.000	0.000
366	A	371	VAL	0	-0.003	-0.010	101.121	0.000	0.000	0.000	0.000	0.000	0.000
367	A	372	LEU	0	-0.016	-0.017	104.277	0.000	0.000	0.000	0.000	0.000	0.000
368	A	373	VAL	0	0.022	0.008	99.963	0.000	0.000	0.000	0.000	0.000	0.000
369	A	374	VAL	0	-0.026	-0.017	103.280	0.000	0.000	0.000	0.000	0.000	0.000
370	A	375	ARG	1	0.815	0.868	97.457	-0.012	-0.012	0.000	0.000	0.000	0.000
371	A	376	ASP	-1	-0.799	-0.907	105.421	0.009	0.009	0.000	0.000	0.000	0.000
372	A	377	THR	0	-0.076	-0.043	106.270	0.000	0.000	0.000	0.000	0.000	0.000
373	A	378	SER	0	-0.039	-0.012	108.068	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:SER)