FMO DATABASE

FMODB ID: 8512Y

Calculation Name: 4H0O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4H0O

Chain ID: A

ChEMBL ID:

UniProt ID: C4M1C3

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	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	383
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6258881.749206
FMO2-HF: Nuclear repulsion	6108870.187052
FMO2-HF: Total energy	-150011.562154
FMO2-MP2: Total energy	-150442.472568

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-6.772	-1.505	2.316	-3.158	-4.423	0.01

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.020

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	4	VAL	0	-0.002	0.000	3.815	-0.260	2.399	-0.023	-1.434	-1.201	0.006
4	A	5	LEU	0	0.000	0.009	6.685	-0.322	-0.322	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.001	0.006	9.847	0.151	0.151	0.000	0.000	0.000	0.000
6	A	7	PHE	0	0.001	-0.008	13.024	-0.050	-0.050	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.065	-0.042	16.341	0.030	0.030	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.006	-0.009	19.633	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.073	0.045	22.622	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.053	-0.031	25.962	0.009	0.009	0.000	0.000	0.000	0.000
11	A	12	SER	0	0.020	0.003	29.378	0.005	0.005	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.040	-0.020	25.506	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.009	0.017	19.744	0.009	0.009	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.009	0.002	19.917	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	16	TYR	0	0.043	0.020	14.006	0.044	0.044	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.875	0.904	13.440	0.264	0.264	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.015	-0.002	7.939	0.065	0.065	0.000	0.000	0.000	0.000
18	A	19	PHE	0	0.005	-0.003	7.954	0.048	0.048	0.000	0.000	0.000	0.000
19	A	20	CYS	0	0.008	-0.008	3.507	-1.599	-1.205	0.063	-0.183	-0.274	-0.002
20	A	21	SER	0	0.032	0.017	4.107	0.785	0.969	-0.001	-0.015	-0.167	0.000
21	A	22	ASP	-1	-0.852	-0.898	5.789	-0.608	-0.608	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.030	-0.014	7.983	0.511	0.511	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.004	-0.003	8.818	-0.254	-0.254	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.000	0.017	7.587	0.085	0.085	0.000	0.000	0.000	0.000
25	A	26	CYS	0	-0.025	0.011	10.821	0.196	0.196	0.000	0.000	0.000	0.000
26	A	27	SER	0	0.004	-0.002	13.276	-0.027	-0.027	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.068	0.030	16.009	0.025	0.025	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.890	0.951	19.388	0.107	0.107	0.000	0.000	0.000	0.000
29	A	30	SER	0	0.037	0.029	21.956	0.007	0.007	0.000	0.000	0.000	0.000
30	A	31	ASN	0	-0.023	-0.014	24.551	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	40	LYS	1	0.879	0.916	33.415	0.039	0.039	0.000	0.000	0.000	0.000
32	A	41	PRO	0	-0.080	-0.041	30.394	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	42	PHE	0	0.020	0.013	27.121	0.002	0.002	0.000	0.000	0.000	0.000
34	A	43	ILE	0	-0.005	0.001	21.887	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	44	GLU	-1	-0.831	-0.906	23.275	-0.139	-0.139	0.000	0.000	0.000	0.000
36	A	45	HIS	1	0.847	0.910	18.240	0.143	0.143	0.000	0.000	0.000	0.000
37	A	46	HIS	0	0.048	0.026	18.253	0.013	0.013	0.000	0.000	0.000	0.000
38	A	47	LEU	0	0.042	0.007	13.679	-0.063	-0.063	0.000	0.000	0.000	0.000
39	A	48	ASN	0	0.016	0.003	15.020	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	49	GLY	0	0.037	0.032	17.120	0.023	0.023	0.000	0.000	0.000	0.000
41	A	50	GLN	0	-0.040	-0.006	19.803	0.025	0.025	0.000	0.000	0.000	0.000
42	A	51	ILE	0	0.009	-0.010	20.973	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	52	ILE	0	-0.023	-0.003	20.604	0.018	0.018	0.000	0.000	0.000	0.000
44	A	53	LYS	1	0.851	0.916	23.607	0.118	0.118	0.000	0.000	0.000	0.000
45	A	54	ILE	0	0.005	-0.002	23.040	0.006	0.006	0.000	0.000	0.000	0.000
46	A	55	GLU	-1	-0.795	-0.882	27.234	-0.042	-0.042	0.000	0.000	0.000	0.000
47	A	56	THR	0	-0.017	-0.012	26.628	0.001	0.001	0.000	0.000	0.000	0.000
48	A	57	PRO	0	0.013	0.023	29.780	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	58	ILE	0	0.027	-0.016	30.612	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	59	LEU	0	-0.031	0.011	25.478	0.005	0.005	0.000	0.000	0.000	0.000
51	A	60	ASN	0	0.038	0.011	26.954	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	61	HIS	0	0.051	-0.002	23.738	0.005	0.005	0.000	0.000	0.000	0.000
53	A	62	PRO	0	0.023	0.008	22.210	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	63	GLN	0	0.043	0.021	22.378	0.003	0.003	0.000	0.000	0.000	0.000
55	A	64	ALA	0	0.022	0.012	22.956	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	65	ALA	0	0.011	0.001	18.447	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	66	LYS	1	0.861	0.943	18.127	-0.075	-0.075	0.000	0.000	0.000	0.000
58	A	67	LEU	0	0.013	-0.003	19.143	0.000	0.000	0.000	0.000	0.000	0.000
59	A	68	ILE	0	-0.037	-0.008	15.629	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	69	ILE	0	0.005	-0.001	13.173	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	70	GLN	0	-0.076	-0.044	15.290	0.012	0.012	0.000	0.000	0.000	0.000
62	A	71	PHE	0	0.037	0.008	16.392	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	72	LEU	0	-0.007	-0.004	11.767	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	73	LYS	1	0.867	0.930	13.311	-0.153	-0.153	0.000	0.000	0.000	0.000
65	A	74	GLU	-1	-0.883	-0.920	14.544	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	75	ASN	0	-0.080	-0.048	14.710	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	76	HIS	0	-0.015	0.000	12.289	-0.020	-0.020	0.000	0.000	0.000	0.000
68	A	77	ILE	0	-0.020	-0.004	8.761	-0.059	-0.059	0.000	0.000	0.000	0.000
69	A	78	SER	0	0.002	0.003	6.110	0.120	0.120	0.000	0.000	0.000	0.000
70	A	79	ILE	0	-0.023	-0.016	5.680	-0.407	-0.407	0.000	0.000	0.000	0.000
71	A	80	ALA	0	0.008	0.012	2.407	-0.468	-0.219	1.313	-0.638	-0.925	-0.002
72	A	81	PHE	0	0.006	-0.002	2.535	-2.649	-1.436	0.960	-0.697	-1.475	0.009
73	A	82	VAL	0	-0.004	0.003	6.627	-0.507	-0.507	0.000	0.000	0.000	0.000
74	A	83	GLY	0	0.016	0.007	10.173	0.074	0.074	0.000	0.000	0.000	0.000
75	A	84	HIS	0	-0.007	-0.023	12.516	-0.121	-0.121	0.000	0.000	0.000	0.000
76	A	85	ARG	1	0.873	0.940	16.302	0.063	0.063	0.000	0.000	0.000	0.000
77	A	86	PHE	0	-0.011	0.004	19.369	0.002	0.002	0.000	0.000	0.000	0.000
78	A	87	VAL	0	0.002	-0.001	22.363	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	88	HIS	0	0.045	0.007	25.455	0.001	0.001	0.000	0.000	0.000	0.000
80	A	89	GLY	0	0.067	0.033	25.578	0.007	0.007	0.000	0.000	0.000	0.000
81	A	90	GLY	0	0.054	0.015	26.395	0.007	0.007	0.000	0.000	0.000	0.000
82	A	91	SER	0	-0.019	-0.011	29.226	0.001	0.001	0.000	0.000	0.000	0.000
83	A	92	TYR	0	0.035	0.030	24.299	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	93	PHE	0	0.005	-0.002	21.526	0.004	0.004	0.000	0.000	0.000	0.000
85	A	94	LYS	1	0.874	0.939	25.353	-0.075	-0.075	0.000	0.000	0.000	0.000
86	A	95	LYS	1	0.954	0.977	19.801	-0.116	-0.116	0.000	0.000	0.000	0.000
87	A	96	SER	0	0.034	0.018	17.307	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	97	ALA	0	0.005	0.006	17.217	0.004	0.004	0.000	0.000	0.000	0.000
89	A	98	VAL	0	0.014	0.001	12.420	0.009	0.009	0.000	0.000	0.000	0.000
90	A	99	ILE	0	-0.034	-0.035	14.569	-0.050	-0.050	0.000	0.000	0.000	0.000
91	A	100	ASP	-1	-0.775	-0.884	16.290	0.280	0.280	0.000	0.000	0.000	0.000
92	A	101	GLU	-1	-0.884	-0.951	18.879	0.233	0.233	0.000	0.000	0.000	0.000
93	A	102	VAL	0	-0.036	-0.017	22.427	-0.027	-0.027	0.000	0.000	0.000	0.000
94	A	103	VAL	0	-0.042	-0.020	19.130	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	104	LEU	0	0.002	-0.009	19.711	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	105	LYS	1	0.860	0.927	22.944	-0.123	-0.123	0.000	0.000	0.000	0.000
97	A	106	GLU	-1	-0.843	-0.920	25.258	0.082	0.082	0.000	0.000	0.000	0.000
98	A	107	LEU	0	-0.028	-0.014	20.577	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	108	LYS	1	0.823	0.906	25.309	-0.114	-0.114	0.000	0.000	0.000	0.000
100	A	109	GLU	-1	-0.894	-0.942	27.903	0.057	0.057	0.000	0.000	0.000	0.000
101	A	110	CYS	0	-0.089	-0.044	27.441	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	111	LEU	0	-0.036	-0.009	27.026	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	112	PRO	0	0.005	-0.007	30.390	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	113	LEU	0	-0.017	0.013	30.355	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	114	ALA	0	-0.021	-0.020	29.711	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	115	PRO	0	0.045	0.021	30.658	0.000	0.000	0.000	0.000	0.000	0.000
107	A	116	ILE	0	-0.035	-0.015	31.626	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	117	HIS	0	-0.030	-0.019	27.274	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	118	ASN	0	-0.011	-0.019	26.199	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	119	PRO	0	0.031	0.032	25.926	0.009	0.009	0.000	0.000	0.000	0.000
111	A	120	SER	0	0.029	0.013	26.069	0.009	0.009	0.000	0.000	0.000	0.000
112	A	121	SER	0	-0.028	-0.026	21.898	0.008	0.008	0.000	0.000	0.000	0.000
113	A	122	PHE	0	0.038	0.003	21.537	0.013	0.013	0.000	0.000	0.000	0.000
114	A	123	GLY	0	0.017	0.015	22.567	0.014	0.014	0.000	0.000	0.000	0.000
115	A	124	VAL	0	-0.034	-0.031	18.133	0.008	0.008	0.000	0.000	0.000	0.000
116	A	125	ILE	0	0.024	0.019	17.805	0.017	0.017	0.000	0.000	0.000	0.000
117	A	126	GLU	-1	-0.804	-0.892	18.121	0.140	0.140	0.000	0.000	0.000	0.000
118	A	127	ILE	0	-0.071	-0.029	19.248	0.015	0.015	0.000	0.000	0.000	0.000
119	A	128	SER	0	0.017	-0.018	14.019	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	129	MET	0	-0.010	0.010	14.873	0.057	0.057	0.000	0.000	0.000	0.000
121	A	130	LYS	1	0.928	0.975	16.350	-0.114	-0.114	0.000	0.000	0.000	0.000
122	A	131	GLU	-1	-0.884	-0.953	16.574	0.107	0.107	0.000	0.000	0.000	0.000
123	A	132	LEU	0	-0.009	-0.002	10.420	-0.019	-0.019	0.000	0.000	0.000	0.000
124	A	133	PRO	0	0.047	0.032	12.610	0.077	0.077	0.000	0.000	0.000	0.000
125	A	134	THR	0	-0.008	-0.003	10.353	0.008	0.008	0.000	0.000	0.000	0.000
126	A	135	THR	0	-0.069	-0.016	7.958	0.134	0.134	0.000	0.000	0.000	0.000
127	A	136	ARG	1	0.972	0.995	7.801	-1.119	-1.119	0.000	0.000	0.000	0.000
128	A	137	GLN	0	0.051	0.031	9.096	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	138	TYR	0	-0.043	-0.014	9.656	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	139	VAL	0	0.027	0.007	13.502	-0.046	-0.046	0.000	0.000	0.000	0.000
131	A	140	ALA	0	-0.008	-0.018	16.165	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	141	ILE	0	0.014	-0.002	17.829	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	142	ASP	-1	-0.820	-0.916	21.561	-0.047	-0.047	0.000	0.000	0.000	0.000
134	A	143	THR	0	-0.007	0.002	24.112	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	144	ALA	0	-0.028	0.006	22.799	0.000	0.000	0.000	0.000	0.000	0.000
136	A	145	PHE	0	0.022	0.013	23.970	0.001	0.001	0.000	0.000	0.000	0.000
137	A	146	HIS	1	0.801	0.871	25.370	0.018	0.018	0.000	0.000	0.000	0.000
138	A	147	SER	0	-0.006	0.001	26.363	0.001	0.001	0.000	0.000	0.000	0.000
139	A	148	THR	0	-0.051	-0.041	28.051	0.003	0.003	0.000	0.000	0.000	0.000
140	A	149	ILE	0	-0.080	-0.014	30.742	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	150	SER	0	0.052	0.030	33.806	0.006	0.006	0.000	0.000	0.000	0.000
142	A	151	GLN	0	0.015	-0.007	36.903	0.000	0.000	0.000	0.000	0.000	0.000
143	A	152	ALA	0	-0.003	0.010	39.185	0.000	0.000	0.000	0.000	0.000	0.000
144	A	153	GLU	-1	-0.825	-0.914	37.982	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	154	ARG	1	0.801	0.894	34.133	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	155	THR	0	-0.020	-0.023	38.494	0.002	0.002	0.000	0.000	0.000	0.000
147	A	156	TYR	0	0.030	0.021	39.820	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	157	ALA	0	0.010	0.010	44.433	0.002	0.002	0.000	0.000	0.000	0.000
149	A	158	ILE	0	-0.015	-0.007	44.841	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	159	PRO	0	0.044	0.027	48.118	0.001	0.001	0.000	0.000	0.000	0.000
151	A	160	GLN	0	0.001	-0.006	44.035	0.001	0.001	0.000	0.000	0.000	0.000
152	A	161	PRO	0	0.006	-0.006	46.170	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	162	TYR	0	0.041	-0.003	44.889	0.002	0.002	0.000	0.000	0.000	0.000
154	A	163	GLN	0	-0.047	-0.021	43.961	0.001	0.001	0.000	0.000	0.000	0.000
155	A	164	SER	0	0.041	0.007	41.051	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	165	GLN	0	-0.033	0.004	39.764	0.001	0.001	0.000	0.000	0.000	0.000
157	A	166	TYR	0	-0.049	-0.021	39.449	0.000	0.000	0.000	0.000	0.000	0.000
158	A	167	LEU	0	0.024	0.027	37.143	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	168	LYS	1	0.838	0.920	35.348	0.013	0.013	0.000	0.000	0.000	0.000
160	A	169	PHE	0	-0.049	-0.029	31.143	0.004	0.004	0.000	0.000	0.000	0.000
161	A	170	GLY	0	0.032	0.026	31.575	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	171	PHE	0	0.021	-0.022	28.632	0.004	0.004	0.000	0.000	0.000	0.000
163	A	172	HIS	0	0.034	0.047	26.418	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	173	GLY	0	0.036	0.020	25.392	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	174	LEU	0	0.036	0.013	18.867	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	175	SER	0	-0.023	0.002	21.666	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	176	TYR	0	0.008	-0.023	23.621	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	177	GLU	-1	-0.844	-0.905	20.430	-0.033	-0.033	0.000	0.000	0.000	0.000
169	A	178	TYR	0	-0.022	-0.013	16.232	-0.021	-0.021	0.000	0.000	0.000	0.000
170	A	179	VAL	0	0.034	0.014	20.495	-0.018	-0.018	0.000	0.000	0.000	0.000
171	A	180	ILE	0	0.015	0.021	23.508	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	181	ASN	0	-0.006	-0.005	17.112	0.022	0.022	0.000	0.000	0.000	0.000
173	A	182	SER	0	-0.059	-0.035	20.368	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	183	LEU	0	0.022	-0.001	21.227	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	184	LYS	1	0.857	0.932	20.281	0.133	0.133	0.000	0.000	0.000	0.000
176	A	185	ASN	0	-0.004	0.004	19.920	0.016	0.016	0.000	0.000	0.000	0.000
177	A	186	VAL	0	-0.044	-0.008	24.229	0.004	0.004	0.000	0.000	0.000	0.000
178	A	187	ILE	0	0.007	0.002	27.198	0.011	0.011	0.000	0.000	0.000	0.000
179	A	188	ASP	-1	-0.741	-0.833	27.763	-0.074	-0.074	0.000	0.000	0.000	0.000
180	A	189	VAL	0	-0.018	-0.027	25.492	0.007	0.007	0.000	0.000	0.000	0.000
181	A	190	SER	0	-0.116	-0.066	28.200	0.009	0.009	0.000	0.000	0.000	0.000
182	A	191	HIS	0	-0.083	-0.049	29.748	0.014	0.014	0.000	0.000	0.000	0.000
183	A	192	SER	0	-0.008	-0.001	31.141	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	193	LYS	1	0.842	0.928	33.691	0.036	0.036	0.000	0.000	0.000	0.000
185	A	194	ILE	0	0.023	0.010	29.633	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	195	ILE	0	0.004	0.015	33.441	0.005	0.005	0.000	0.000	0.000	0.000
187	A	196	ALA	0	-0.010	0.010	29.748	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	197	CYS	0	-0.003	-0.040	31.827	0.008	0.008	0.000	0.000	0.000	0.000
189	A	198	HIS	1	0.859	0.932	26.344	0.078	0.078	0.000	0.000	0.000	0.000
190	A	199	LEU	0	0.001	-0.007	30.797	0.008	0.008	0.000	0.000	0.000	0.000
191	A	200	GLY	0	0.104	0.048	30.914	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	201	THR	0	-0.019	0.001	31.354	0.008	0.008	0.000	0.000	0.000	0.000
193	A	202	GLY	0	-0.029	-0.008	31.777	0.000	0.000	0.000	0.000	0.000	0.000
194	A	203	GLY	0	-0.046	-0.038	32.083	0.004	0.004	0.000	0.000	0.000	0.000
195	A	204	SER	0	0.028	-0.010	32.334	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	205	SER	0	-0.048	-0.038	31.458	0.005	0.005	0.000	0.000	0.000	0.000
197	A	206	CYS	0	0.030	0.050	33.389	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	207	CYS	0	-0.063	-0.026	31.138	0.007	0.007	0.000	0.000	0.000	0.000
199	A	208	GLY	0	0.069	0.042	33.255	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	209	ILE	0	-0.022	-0.032	28.359	0.005	0.005	0.000	0.000	0.000	0.000
201	A	210	VAL	0	0.046	0.023	32.199	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	211	ASN	0	-0.008	-0.004	31.205	0.001	0.001	0.000	0.000	0.000	0.000
203	A	212	GLY	0	0.006	0.010	27.294	0.000	0.000	0.000	0.000	0.000	0.000
204	A	213	LYS	1	0.927	0.956	26.768	0.011	0.011	0.000	0.000	0.000	0.000
205	A	214	SER	0	0.057	0.045	28.788	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	215	PHE	0	-0.005	0.014	30.636	0.005	0.005	0.000	0.000	0.000	0.000
207	A	216	ASP	-1	-0.699	-0.821	34.350	-0.013	-0.013	0.000	0.000	0.000	0.000
208	A	217	THR	0	-0.083	-0.032	32.471	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	218	SER	0	0.069	0.037	34.926	0.002	0.002	0.000	0.000	0.000	0.000
210	A	219	MET	0	-0.096	-0.012	33.311	0.002	0.002	0.000	0.000	0.000	0.000
211	A	220	GLY	0	0.113	0.042	35.994	0.001	0.001	0.000	0.000	0.000	0.000
212	A	221	ASN	0	-0.059	-0.022	35.461	0.001	0.001	0.000	0.000	0.000	0.000
213	A	222	SER	0	0.059	0.028	35.680	0.001	0.001	0.000	0.000	0.000	0.000
214	A	223	THR	0	-0.020	-0.027	32.025	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	224	LEU	0	-0.002	0.002	35.230	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	225	ALA	0	-0.017	0.006	38.454	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	226	GLY	0	0.068	0.022	38.250	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	227	LEU	0	-0.056	-0.015	36.326	0.000	0.000	0.000	0.000	0.000	0.000
219	A	228	VAL	0	0.015	0.021	40.080	0.002	0.002	0.000	0.000	0.000	0.000
220	A	229	MET	0	-0.024	0.016	36.763	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	230	SER	0	0.073	0.037	36.703	0.001	0.001	0.000	0.000	0.000	0.000
222	A	231	THR	0	-0.023	-0.020	38.972	0.000	0.000	0.000	0.000	0.000	0.000
223	A	232	ARG	1	0.876	0.938	33.042	0.033	0.033	0.000	0.000	0.000	0.000
224	A	233	CYS	0	-0.020	-0.020	40.897	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	234	GLY	0	0.009	0.030	41.122	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	235	ASP	-1	-0.879	-0.950	42.128	-0.017	-0.017	0.000	0.000	0.000	0.000
227	A	236	ILE	0	-0.050	-0.027	44.344	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	237	ASP	-1	-0.826	-0.895	47.860	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	238	PRO	0	0.014	-0.014	48.548	0.000	0.000	0.000	0.000	0.000	0.000
230	A	239	THR	0	-0.022	-0.028	50.138	0.001	0.001	0.000	0.000	0.000	0.000
231	A	240	ILE	0	0.060	0.039	51.323	0.000	0.000	0.000	0.000	0.000	0.000
232	A	241	PRO	0	-0.033	-0.025	47.942	0.000	0.000	0.000	0.000	0.000	0.000
233	A	242	ILE	0	-0.015	-0.010	50.245	0.001	0.001	0.000	0.000	0.000	0.000
234	A	243	ASP	-1	-0.867	-0.932	52.963	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	244	MET	0	-0.037	-0.024	49.646	0.000	0.000	0.000	0.000	0.000	0.000
236	A	245	ILE	0	-0.032	-0.012	49.005	0.000	0.000	0.000	0.000	0.000	0.000
237	A	246	GLN	0	-0.025	-0.006	53.132	0.000	0.000	0.000	0.000	0.000	0.000
238	A	247	GLN	0	-0.054	-0.010	55.922	0.000	0.000	0.000	0.000	0.000	0.000
239	A	248	VAL	0	-0.047	-0.033	51.787	0.000	0.000	0.000	0.000	0.000	0.000
240	A	249	GLY	0	0.022	0.022	52.519	0.000	0.000	0.000	0.000	0.000	0.000
241	A	250	ILE	0	0.021	-0.013	46.600	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	251	GLU	-1	-0.881	-0.950	43.975	0.001	0.001	0.000	0.000	0.000	0.000
243	A	252	LYS	1	0.870	0.939	45.867	0.011	0.011	0.000	0.000	0.000	0.000
244	A	253	VAL	0	0.048	0.026	47.532	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	254	VAL	0	0.032	0.023	41.907	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	255	ASP	-1	-0.780	-0.871	43.019	-0.018	-0.018	0.000	0.000	0.000	0.000
247	A	256	ILE	0	0.002	-0.006	43.766	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	257	LEU	0	0.030	0.031	44.269	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	258	ASN	0	-0.035	-0.036	39.254	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	259	LYS	1	0.896	0.945	37.745	0.020	0.020	0.000	0.000	0.000	0.000
251	A	260	LYS	1	0.820	0.902	41.623	0.017	0.017	0.000	0.000	0.000	0.000
252	A	261	SER	0	0.055	0.017	43.712	0.001	0.001	0.000	0.000	0.000	0.000
253	A	262	GLY	0	-0.028	0.003	42.554	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	263	LEU	0	0.004	-0.017	39.878	0.001	0.001	0.000	0.000	0.000	0.000
255	A	264	LEU	0	-0.009	0.011	42.697	0.000	0.000	0.000	0.000	0.000	0.000
256	A	265	GLY	0	-0.034	-0.018	44.622	0.001	0.001	0.000	0.000	0.000	0.000
257	A	266	VAL	0	-0.025	-0.002	47.115	0.001	0.001	0.000	0.000	0.000	0.000
258	A	267	SER	0	0.025	-0.013	45.871	0.000	0.000	0.000	0.000	0.000	0.000
259	A	268	GLU	-1	-0.924	-0.935	48.482	-0.025	-0.025	0.000	0.000	0.000	0.000
260	A	269	LEU	0	-0.019	-0.011	46.531	0.000	0.000	0.000	0.000	0.000	0.000
261	A	270	SER	0	0.008	-0.033	41.857	0.000	0.000	0.000	0.000	0.000	0.000
262	A	271	SER	0	-0.021	-0.011	39.043	0.002	0.002	0.000	0.000	0.000	0.000
263	A	272	ASP	-1	-0.836	-0.895	36.579	-0.074	-0.074	0.000	0.000	0.000	0.000
264	A	273	MET	0	0.026	0.008	38.672	0.003	0.003	0.000	0.000	0.000	0.000
265	A	274	ARG	1	0.824	0.886	32.781	0.089	0.089	0.000	0.000	0.000	0.000
266	A	275	ASP	-1	-0.810	-0.870	40.239	-0.057	-0.057	0.000	0.000	0.000	0.000
267	A	276	ILE	0	-0.056	-0.034	42.917	0.003	0.003	0.000	0.000	0.000	0.000
268	A	277	LEU	0	-0.006	-0.012	41.532	0.002	0.002	0.000	0.000	0.000	0.000
269	A	278	HIS	0	0.057	0.037	44.086	0.000	0.000	0.000	0.000	0.000	0.000
270	A	279	GLU	-1	-0.782	-0.886	45.810	-0.038	-0.038	0.000	0.000	0.000	0.000
271	A	280	ILE	0	-0.103	-0.051	47.128	0.003	0.003	0.000	0.000	0.000	0.000
272	A	281	GLU	-1	-0.891	-0.944	45.532	-0.055	-0.055	0.000	0.000	0.000	0.000
273	A	282	THR	0	-0.088	-0.064	48.606	0.001	0.001	0.000	0.000	0.000	0.000
274	A	283	ARG	1	0.813	0.960	51.293	0.041	0.041	0.000	0.000	0.000	0.000
275	A	284	GLY	0	0.092	0.036	53.198	0.000	0.000	0.000	0.000	0.000	0.000
276	A	285	PRO	0	-0.075	-0.049	53.013	0.002	0.002	0.000	0.000	0.000	0.000
277	A	286	LYS	1	0.866	0.917	51.445	0.030	0.030	0.000	0.000	0.000	0.000
278	A	287	ALA	0	0.067	0.044	51.618	0.000	0.000	0.000	0.000	0.000	0.000
279	A	288	LYS	1	0.964	0.977	52.252	0.026	0.026	0.000	0.000	0.000	0.000
280	A	289	THR	0	0.041	0.010	51.674	0.000	0.000	0.000	0.000	0.000	0.000
281	A	290	CYS	0	-0.015	0.006	48.343	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	291	GLN	0	-0.037	-0.020	48.391	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	292	LEU	0	-0.006	0.008	49.995	0.000	0.000	0.000	0.000	0.000	0.000
284	A	293	ALA	0	0.004	-0.006	46.296	0.000	0.000	0.000	0.000	0.000	0.000
285	A	294	PHE	0	0.015	0.003	42.897	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	295	ASP	-1	-0.843	-0.927	45.908	-0.037	-0.037	0.000	0.000	0.000	0.000
287	A	296	VAL	0	-0.050	-0.040	46.905	0.001	0.001	0.000	0.000	0.000	0.000
288	A	297	TYR	0	0.045	0.017	37.362	0.000	0.000	0.000	0.000	0.000	0.000
289	A	298	ILE	0	0.031	0.015	42.200	0.000	0.000	0.000	0.000	0.000	0.000
290	A	299	LYS	1	0.869	0.950	44.366	0.029	0.029	0.000	0.000	0.000	0.000
291	A	300	GLN	0	0.008	0.000	42.759	0.001	0.001	0.000	0.000	0.000	0.000
292	A	301	LEU	0	0.018	0.027	37.734	0.001	0.001	0.000	0.000	0.000	0.000
293	A	302	ALA	0	0.048	0.014	41.387	0.000	0.000	0.000	0.000	0.000	0.000
294	A	303	LYS	1	0.863	0.929	43.621	0.025	0.025	0.000	0.000	0.000	0.000
295	A	304	THR	0	-0.024	-0.031	39.012	0.003	0.003	0.000	0.000	0.000	0.000
296	A	305	ILE	0	-0.014	-0.014	37.786	0.001	0.001	0.000	0.000	0.000	0.000
297	A	306	GLY	0	0.029	0.015	40.683	0.001	0.001	0.000	0.000	0.000	0.000
298	A	307	GLY	0	0.007	0.000	43.717	0.001	0.001	0.000	0.000	0.000	0.000
299	A	308	LEU	0	-0.001	-0.010	36.607	0.001	0.001	0.000	0.000	0.000	0.000
300	A	309	MET	0	-0.010	-0.006	40.018	0.000	0.000	0.000	0.000	0.000	0.000
301	A	310	VAL	0	-0.033	-0.017	41.259	0.001	0.001	0.000	0.000	0.000	0.000
302	A	311	GLH	0	-0.086	-0.066	40.087	0.003	0.003	0.000	0.000	0.000	0.000
303	A	312	ILE	0	-0.022	0.006	36.375	0.002	0.002	0.000	0.000	0.000	0.000
304	A	313	GLY	0	0.008	0.020	39.417	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	314	GLY	0	-0.019	-0.028	41.276	0.000	0.000	0.000	0.000	0.000	0.000
306	A	315	LEU	0	-0.055	-0.043	36.829	0.000	0.000	0.000	0.000	0.000	0.000
307	A	316	ASP	-1	-0.825	-0.894	35.481	-0.050	-0.050	0.000	0.000	0.000	0.000
308	A	317	LEU	0	-0.036	-0.028	30.465	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	318	LEU	0	0.002	0.008	34.415	0.003	0.003	0.000	0.000	0.000	0.000
310	A	319	VAL	0	0.008	-0.010	28.488	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	320	PHE	0	-0.001	0.005	31.702	0.007	0.007	0.000	0.000	0.000	0.000
312	A	321	THR	0	0.004	-0.041	26.256	-0.009	-0.009	0.000	0.000	0.000	0.000
313	A	322	ASP	-1	-0.837	-0.923	27.099	-0.090	-0.090	0.000	0.000	0.000	0.000
314	A	323	GLN	0	-0.015	-0.023	28.204	0.002	0.002	0.000	0.000	0.000	0.000
315	A	324	MET	0	-0.008	-0.017	30.143	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	325	GLY	0	-0.022	-0.003	32.040	0.002	0.002	0.000	0.000	0.000	0.000
317	A	326	LEU	0	-0.063	-0.017	26.510	0.000	0.000	0.000	0.000	0.000	0.000
318	A	327	GLU	-1	-0.856	-0.920	30.137	-0.124	-0.124	0.000	0.000	0.000	0.000
319	A	328	VAL	0	-0.012	0.001	33.161	0.004	0.004	0.000	0.000	0.000	0.000
320	A	329	TRP	0	0.080	0.047	36.700	0.003	0.003	0.000	0.000	0.000	0.000
321	A	330	GLN	0	0.035	0.002	38.440	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	331	VAL	0	-0.020	-0.014	38.158	0.004	0.004	0.000	0.000	0.000	0.000
323	A	332	ARG	1	0.797	0.894	33.466	0.099	0.099	0.000	0.000	0.000	0.000
324	A	333	LYS	1	0.840	0.935	38.968	0.058	0.058	0.000	0.000	0.000	0.000
325	A	334	ALA	0	0.031	0.012	42.304	0.003	0.003	0.000	0.000	0.000	0.000
326	A	335	ILE	0	-0.058	-0.034	39.752	0.003	0.003	0.000	0.000	0.000	0.000
327	A	336	CYS	0	-0.034	-0.022	40.100	0.002	0.002	0.000	0.000	0.000	0.000
328	A	337	ASP	-1	-0.851	-0.925	42.777	-0.049	-0.049	0.000	0.000	0.000	0.000
329	A	338	LYS	1	0.877	0.940	45.795	0.042	0.042	0.000	0.000	0.000	0.000
330	A	339	MET	0	-0.026	-0.011	40.499	0.002	0.002	0.000	0.000	0.000	0.000
331	A	340	LYS	1	0.897	0.946	45.223	0.044	0.044	0.000	0.000	0.000	0.000
332	A	341	PHE	0	-0.024	-0.018	46.915	0.000	0.000	0.000	0.000	0.000	0.000
333	A	342	LEU	0	-0.023	0.000	44.174	0.002	0.002	0.000	0.000	0.000	0.000
334	A	343	GLY	0	-0.010	-0.002	45.317	0.000	0.000	0.000	0.000	0.000	0.000
335	A	344	ILE	0	-0.006	-0.002	40.555	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	345	GLU	-1	-0.823	-0.899	43.134	-0.046	-0.046	0.000	0.000	0.000	0.000
337	A	346	LEU	0	-0.022	-0.023	38.771	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	347	ASP	-1	-0.808	-0.907	39.624	-0.074	-0.074	0.000	0.000	0.000	0.000
339	A	348	ASP	-1	-0.801	-0.925	40.352	-0.065	-0.065	0.000	0.000	0.000	0.000
340	A	349	SER	0	0.013	0.017	41.586	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	350	LEU	0	-0.088	-0.058	36.204	-0.006	-0.006	0.000	0.000	0.000	0.000
342	A	351	ASN	0	0.012	0.002	36.677	-0.010	-0.010	0.000	0.000	0.000	0.000
343	A	352	GLU	-1	-0.935	-0.967	37.418	-0.070	-0.070	0.000	0.000	0.000	0.000
344	A	353	LYS	1	0.919	0.979	35.044	0.103	0.103	0.000	0.000	0.000	0.000
345	A	354	SER	0	-0.058	-0.041	32.037	-0.009	-0.009	0.000	0.000	0.000	0.000
346	A	355	MET	0	-0.010	0.000	30.912	0.006	0.006	0.000	0.000	0.000	0.000
347	A	356	GLY	0	0.034	0.018	28.896	-0.007	-0.007	0.000	0.000	0.000	0.000
348	A	357	LYS	1	0.940	0.963	23.779	0.203	0.203	0.000	0.000	0.000	0.000
349	A	358	LYS	1	0.837	0.913	23.973	0.130	0.130	0.000	0.000	0.000	0.000
350	A	359	ILE	0	0.020	0.000	22.815	0.014	0.014	0.000	0.000	0.000	0.000
351	A	360	GLU	-1	-0.848	-0.890	26.455	-0.133	-0.133	0.000	0.000	0.000	0.000
352	A	361	PHE	0	0.023	-0.004	29.348	0.004	0.004	0.000	0.000	0.000	0.000
353	A	362	LEU	0	-0.013	-0.003	33.147	0.000	0.000	0.000	0.000	0.000	0.000
354	A	363	THR	0	0.023	0.021	36.282	0.004	0.004	0.000	0.000	0.000	0.000
355	A	364	MET	0	0.013	0.021	38.169	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	365	PRO	0	0.031	-0.002	37.959	0.002	0.002	0.000	0.000	0.000	0.000
357	A	366	SER	0	-0.013	-0.004	39.474	0.001	0.001	0.000	0.000	0.000	0.000
358	A	367	SER	0	-0.059	-0.012	40.658	0.005	0.005	0.000	0.000	0.000	0.000
359	A	368	LYS	1	0.913	0.958	40.980	0.040	0.040	0.000	0.000	0.000	0.000
360	A	369	VAL	0	-0.021	-0.003	38.716	0.000	0.000	0.000	0.000	0.000	0.000
361	A	370	GLN	0	0.004	0.012	35.306	-0.007	-0.007	0.000	0.000	0.000	0.000
362	A	371	VAL	0	0.057	0.008	35.527	0.002	0.002	0.000	0.000	0.000	0.000
363	A	372	CYS	0	-0.049	-0.010	29.726	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	373	VAL	0	-0.002	0.031	29.194	0.005	0.005	0.000	0.000	0.000	0.000
365	A	374	ALA	0	0.041	-0.003	25.324	-0.009	-0.009	0.000	0.000	0.000	0.000
366	A	375	PRO	0	0.052	0.035	22.202	0.011	0.011	0.000	0.000	0.000	0.000
367	A	376	ASN	0	-0.033	-0.029	21.667	-0.007	-0.007	0.000	0.000	0.000	0.000
368	A	377	ASP	-1	-0.885	-0.936	18.887	-0.241	-0.241	0.000	0.000	0.000	0.000
369	A	378	GLU	-1	-0.777	-0.880	18.764	-0.128	-0.128	0.000	0.000	0.000	0.000
370	A	379	GLU	-1	-0.830	-0.915	15.138	-0.240	-0.240	0.000	0.000	0.000	0.000
371	A	380	LEU	0	0.011	0.009	14.042	-0.032	-0.032	0.000	0.000	0.000	0.000
372	A	381	VAL	0	-0.015	-0.002	14.828	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	382	ILE	0	-0.021	-0.015	13.847	0.033	0.033	0.000	0.000	0.000	0.000
374	A	383	LEU	0	0.008	0.031	8.181	0.098	0.098	0.000	0.000	0.000	0.000
375	A	384	GLN	0	-0.001	0.001	11.185	-0.045	-0.045	0.000	0.000	0.000	0.000
376	A	385	LYS	1	0.773	0.859	13.273	0.034	0.034	0.000	0.000	0.000	0.000
377	A	386	GLY	0	0.027	0.007	9.928	0.079	0.079	0.000	0.000	0.000	0.000
378	A	387	LYS	1	0.863	0.910	8.804	1.037	1.037	0.000	0.000	0.000	0.000
379	A	388	GLU	-1	-0.883	-0.917	10.084	0.063	0.063	0.000	0.000	0.000	0.000
380	A	389	LEU	0	-0.054	-0.026	11.831	0.026	0.026	0.000	0.000	0.000	0.000
381	A	390	PHE	0	-0.008	-0.008	7.154	0.175	0.175	0.000	0.000	0.000	0.000
382	A	391	GLN	0	-0.054	-0.008	8.052	0.112	0.112	0.000	0.000	0.000	0.000
383	A	392	PHE	0	-0.073	-0.036	3.559	-2.151	-1.583	0.004	-0.191	-0.381	-0.001

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)