FMO DATABASE

FMODB ID: 89K5Y

Calculation Name: 4DYL-A-Xray372

Preferred Name: Tyrosine-protein kinase FES

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4DYL

Chain ID: A

ChEMBL ID: CHEMBL5455

UniProt ID: P07332

Base Structure: X-ray

Registration Date: 2023-09-23

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	382
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4321164.580992
FMO2-HF: Nuclear repulsion	4166981.753165
FMO2-HF: Total energy	-154182.827827
FMO2-MP2: Total energy	-154631.56119

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:0:SER)

Summations of interaction energy for fragment #1(A:0: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.
1.199	2.695	-0.009	-0.644	-0.843	0.001

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.048 / q_NPA : -0.040

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	2	GLY	0	-0.004	-0.015	3.843	1.949	3.325	-0.007	-0.620	-0.749	0.001
4	A	3	PHE	0	0.063	0.018	5.683	-0.603	-0.591	-0.001	-0.003	-0.008	0.000
5	A	4	SER	0	-0.052	-0.030	6.712	-0.087	-0.087	0.000	0.000	0.000	0.000
6	A	5	SER	0	-0.064	-0.048	5.698	-0.052	-0.052	0.000	0.000	0.000	0.000
7	A	6	GLU	-1	-0.815	-0.887	6.351	-0.791	-0.791	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.059	-0.018	9.779	0.058	0.058	0.000	0.000	0.000	0.000
9	A	8	CYS	0	-0.022	0.003	11.725	0.032	0.032	0.000	0.000	0.000	0.000
10	A	9	SER	0	0.018	0.000	13.552	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	10	PRO	0	0.029	-0.001	17.145	0.024	0.024	0.000	0.000	0.000	0.000
12	A	11	GLN	0	0.004	0.006	18.241	0.019	0.019	0.000	0.000	0.000	0.000
13	A	12	GLY	0	0.062	0.033	15.613	0.028	0.028	0.000	0.000	0.000	0.000
14	A	13	HIS	1	0.892	0.956	16.538	0.077	0.077	0.000	0.000	0.000	0.000
15	A	14	GLY	0	0.011	-0.003	18.479	0.016	0.016	0.000	0.000	0.000	0.000
16	A	15	VAL	0	0.029	0.007	16.339	0.012	0.012	0.000	0.000	0.000	0.000
17	A	16	LEU	0	0.023	0.007	13.536	0.021	0.021	0.000	0.000	0.000	0.000
18	A	17	GLN	0	-0.031	-0.012	17.639	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	18	GLN	0	-0.014	-0.015	21.299	0.011	0.011	0.000	0.000	0.000	0.000
20	A	19	MET	0	-0.024	0.022	15.317	0.002	0.002	0.000	0.000	0.000	0.000
21	A	20	GLN	0	0.062	0.010	19.030	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.858	-0.903	21.055	0.047	0.047	0.000	0.000	0.000	0.000
23	A	22	ALA	0	-0.069	-0.038	22.071	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	23	GLU	-1	-0.789	-0.890	17.803	0.224	0.224	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.017	-0.005	22.603	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	25	ARG	1	0.952	0.973	25.732	-0.095	-0.095	0.000	0.000	0.000	0.000
27	A	26	LEU	0	0.015	0.020	23.142	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	27	LEU	0	0.032	0.011	23.460	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.820	-0.902	27.151	0.057	0.057	0.000	0.000	0.000	0.000
30	A	29	GLY	0	-0.050	-0.030	30.008	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	30	MET	0	0.010	0.013	25.688	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	31	ARG	1	0.913	0.944	30.447	-0.065	-0.065	0.000	0.000	0.000	0.000
33	A	32	LYS	1	0.889	0.944	32.615	-0.071	-0.071	0.000	0.000	0.000	0.000
34	A	33	TRP	0	-0.005	0.007	32.372	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	34	MET	0	0.017	0.009	30.122	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	35	ALA	0	-0.026	-0.010	35.224	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	36	GLN	0	0.029	0.016	38.096	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.882	0.957	37.454	-0.082	-0.082	0.000	0.000	0.000	0.000
39	A	38	VAL	0	0.041	0.024	38.498	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	39	LYS	1	0.804	0.891	41.008	-0.049	-0.049	0.000	0.000	0.000	0.000
41	A	40	SER	0	-0.037	-0.044	42.313	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	41	ASP	-1	-0.814	-0.892	41.421	0.065	0.065	0.000	0.000	0.000	0.000
43	A	42	ARG	1	0.956	0.977	44.504	-0.043	-0.043	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.908	-0.955	46.819	0.042	0.042	0.000	0.000	0.000	0.000
45	A	44	TYR	0	0.023	0.022	46.448	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	45	ALA	0	0.015	0.022	48.498	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	46	GLY	0	-0.017	-0.008	50.157	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	47	LEU	0	-0.023	-0.029	50.745	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	48	LEU	0	-0.008	-0.019	49.796	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	49	HIS	0	-0.107	-0.069	53.902	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	50	HIS	0	-0.036	-0.012	55.923	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	51	MET	0	-0.068	-0.019	56.024	0.000	0.000	0.000	0.000	0.000	0.000
53	A	52	SER	0	-0.035	0.007	59.098	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	65	PRO	0	0.002	-0.001	72.337	0.000	0.000	0.000	0.000	0.000	0.000
55	A	66	ASP	-1	-0.922	-0.977	71.667	0.022	0.022	0.000	0.000	0.000	0.000
56	A	67	SER	0	-0.137	-0.140	71.749	0.001	0.001	0.000	0.000	0.000	0.000
57	A	68	PRO	0	0.095	0.039	68.713	0.000	0.000	0.000	0.000	0.000	0.000
58	A	69	ILE	0	0.025	0.028	67.064	0.001	0.001	0.000	0.000	0.000	0.000
59	A	70	SER	0	0.001	0.005	66.685	0.001	0.001	0.000	0.000	0.000	0.000
60	A	71	GLN	0	-0.048	-0.033	66.449	0.001	0.001	0.000	0.000	0.000	0.000
61	A	72	SER	0	-0.023	-0.015	63.047	0.001	0.001	0.000	0.000	0.000	0.000
62	A	73	TRP	0	-0.011	-0.008	61.468	0.002	0.002	0.000	0.000	0.000	0.000
63	A	74	ALA	0	0.008	0.002	62.375	0.001	0.001	0.000	0.000	0.000	0.000
64	A	75	GLU	-1	-0.860	-0.924	58.304	0.035	0.035	0.000	0.000	0.000	0.000
65	A	76	ILE	0	0.003	-0.007	57.443	0.001	0.001	0.000	0.000	0.000	0.000
66	A	77	THR	0	-0.042	-0.012	57.560	0.001	0.001	0.000	0.000	0.000	0.000
67	A	78	SER	0	0.000	0.006	58.080	0.001	0.001	0.000	0.000	0.000	0.000
68	A	79	GLN	0	-0.014	-0.026	53.894	0.002	0.002	0.000	0.000	0.000	0.000
69	A	80	THR	0	0.000	-0.008	53.579	0.002	0.002	0.000	0.000	0.000	0.000
70	A	81	GLU	-1	-0.849	-0.904	53.614	0.036	0.036	0.000	0.000	0.000	0.000
71	A	82	GLY	0	-0.058	-0.045	53.042	0.000	0.000	0.000	0.000	0.000	0.000
72	A	83	LEU	0	0.001	-0.004	47.418	0.001	0.001	0.000	0.000	0.000	0.000
73	A	84	SER	0	-0.022	-0.009	48.991	0.002	0.002	0.000	0.000	0.000	0.000
74	A	85	ARG	1	0.911	0.937	49.712	-0.034	-0.034	0.000	0.000	0.000	0.000
75	A	86	LEU	0	0.030	0.041	44.608	0.000	0.000	0.000	0.000	0.000	0.000
76	A	87	LEU	0	-0.002	0.000	44.083	0.002	0.002	0.000	0.000	0.000	0.000
77	A	88	ARG	1	0.941	0.972	44.851	-0.035	-0.035	0.000	0.000	0.000	0.000
78	A	89	GLN	0	0.046	0.024	44.272	0.002	0.002	0.000	0.000	0.000	0.000
79	A	90	HIS	1	0.905	0.968	41.056	-0.061	-0.061	0.000	0.000	0.000	0.000
80	A	91	ALA	0	-0.009	0.000	40.386	0.003	0.003	0.000	0.000	0.000	0.000
81	A	92	GLU	-1	-0.950	-0.986	41.092	0.039	0.039	0.000	0.000	0.000	0.000
82	A	93	ASP	-1	-0.857	-0.931	38.767	0.049	0.049	0.000	0.000	0.000	0.000
83	A	94	LEU	0	-0.044	-0.019	34.857	0.003	0.003	0.000	0.000	0.000	0.000
84	A	95	ASN	0	-0.048	-0.036	36.192	0.004	0.004	0.000	0.000	0.000	0.000
85	A	96	SER	0	-0.057	-0.040	37.375	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	97	GLY	0	0.095	0.067	34.633	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	98	PRO	0	0.026	0.021	31.127	0.000	0.000	0.000	0.000	0.000	0.000
88	A	99	LEU	0	-0.024	0.005	31.275	0.004	0.004	0.000	0.000	0.000	0.000
89	A	100	SER	0	-0.001	-0.012	33.023	0.001	0.001	0.000	0.000	0.000	0.000
90	A	101	LYS	1	0.866	0.907	28.694	-0.072	-0.072	0.000	0.000	0.000	0.000
91	A	102	LEU	0	0.023	0.019	27.400	0.000	0.000	0.000	0.000	0.000	0.000
92	A	103	SER	0	-0.018	-0.021	28.904	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	104	LEU	0	-0.076	-0.035	28.253	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	105	LEU	0	0.063	0.041	22.309	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	106	ILE	0	-0.024	-0.014	25.392	0.000	0.000	0.000	0.000	0.000	0.000
96	A	107	ARG	1	0.925	0.946	27.428	-0.037	-0.037	0.000	0.000	0.000	0.000
97	A	108	GLU	-1	-0.881	-0.937	24.289	0.007	0.007	0.000	0.000	0.000	0.000
98	A	109	ARG	1	0.860	0.914	19.211	-0.154	-0.154	0.000	0.000	0.000	0.000
99	A	110	GLN	0	-0.032	-0.014	24.166	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	111	GLN	0	0.044	0.015	26.494	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	112	LEU	0	0.024	0.017	18.700	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	113	ARG	1	0.838	0.901	22.233	-0.036	-0.036	0.000	0.000	0.000	0.000
103	A	114	LYS	1	0.858	0.940	23.382	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	115	THR	0	0.070	0.036	22.146	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	116	TYR	0	0.040	0.036	16.236	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	117	SER	0	-0.099	-0.052	20.753	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	118	GLU	-1	-0.914	-0.958	22.944	-0.057	-0.057	0.000	0.000	0.000	0.000
108	A	119	GLN	0	0.044	0.013	19.777	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	120	TRP	0	0.010	-0.007	17.732	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	121	GLN	0	-0.033	-0.021	21.082	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	122	GLN	0	-0.012	-0.015	24.234	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	123	LEU	0	0.018	0.017	18.606	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	124	GLN	0	0.030	0.017	20.392	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	125	GLN	0	-0.017	-0.008	24.089	0.007	0.007	0.000	0.000	0.000	0.000
115	A	126	GLU	-1	-0.911	-0.943	24.935	-0.136	-0.136	0.000	0.000	0.000	0.000
116	A	127	LEU	0	0.004	0.006	21.992	0.000	0.000	0.000	0.000	0.000	0.000
117	A	128	THR	0	-0.056	-0.030	25.416	0.004	0.004	0.000	0.000	0.000	0.000
118	A	129	LYS	1	0.894	0.945	28.403	0.102	0.102	0.000	0.000	0.000	0.000
119	A	130	THR	0	0.007	0.001	27.629	0.005	0.005	0.000	0.000	0.000	0.000
120	A	131	HIS	0	-0.002	-0.018	26.244	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	132	SER	0	-0.030	-0.005	28.557	0.005	0.005	0.000	0.000	0.000	0.000
122	A	133	GLN	0	0.035	0.008	31.182	0.003	0.003	0.000	0.000	0.000	0.000
123	A	134	ASP	-1	-0.869	-0.930	33.020	-0.101	-0.101	0.000	0.000	0.000	0.000
124	A	135	ILE	0	0.002	0.003	31.392	0.007	0.007	0.000	0.000	0.000	0.000
125	A	136	GLU	-1	-0.781	-0.872	34.611	-0.084	-0.084	0.000	0.000	0.000	0.000
126	A	137	LYS	1	0.938	0.991	37.043	0.092	0.092	0.000	0.000	0.000	0.000
127	A	138	LEU	0	-0.012	-0.003	35.869	0.005	0.005	0.000	0.000	0.000	0.000
128	A	139	LYS	1	0.912	0.949	35.420	0.098	0.098	0.000	0.000	0.000	0.000
129	A	140	SER	0	-0.062	-0.031	39.896	0.005	0.005	0.000	0.000	0.000	0.000
130	A	141	GLN	0	0.021	-0.001	42.291	0.001	0.001	0.000	0.000	0.000	0.000
131	A	142	TYR	0	-0.035	-0.051	40.812	0.005	0.005	0.000	0.000	0.000	0.000
132	A	143	ARG	1	0.948	0.959	40.721	0.072	0.072	0.000	0.000	0.000	0.000
133	A	144	ALA	0	0.024	0.018	45.847	0.003	0.003	0.000	0.000	0.000	0.000
134	A	145	LEU	0	-0.009	-0.013	46.323	0.003	0.003	0.000	0.000	0.000	0.000
135	A	146	ALA	0	0.037	0.030	47.323	0.002	0.002	0.000	0.000	0.000	0.000
136	A	147	ARG	1	0.894	0.926	49.315	0.049	0.049	0.000	0.000	0.000	0.000
137	A	148	ASP	-1	-0.950	-0.955	51.829	-0.045	-0.045	0.000	0.000	0.000	0.000
138	A	149	SER	0	0.100	0.028	51.815	0.002	0.002	0.000	0.000	0.000	0.000
139	A	150	ALA	0	-0.046	-0.006	53.085	0.001	0.001	0.000	0.000	0.000	0.000
140	A	151	GLN	0	0.016	-0.001	54.867	0.003	0.003	0.000	0.000	0.000	0.000
141	A	152	ALA	0	-0.021	-0.008	57.118	0.002	0.002	0.000	0.000	0.000	0.000
142	A	153	LYS	1	0.972	0.988	55.568	0.048	0.048	0.000	0.000	0.000	0.000
143	A	154	ARG	1	0.993	1.002	58.823	0.036	0.036	0.000	0.000	0.000	0.000
144	A	155	LYS	1	0.865	0.958	59.921	0.039	0.039	0.000	0.000	0.000	0.000
145	A	156	TYR	0	0.035	-0.006	61.658	0.000	0.000	0.000	0.000	0.000	0.000
146	A	166	ASP	-1	-0.823	-0.907	67.927	-0.033	-0.033	0.000	0.000	0.000	0.000
147	A	167	LYS	1	0.926	0.939	64.950	0.035	0.035	0.000	0.000	0.000	0.000
148	A	168	ALA	0	0.005	-0.013	64.268	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	169	LYS	1	1.040	1.022	62.171	0.039	0.039	0.000	0.000	0.000	0.000
150	A	170	ASP	-1	-0.756	-0.833	61.055	-0.042	-0.042	0.000	0.000	0.000	0.000
151	A	171	LYS	1	0.835	0.920	60.027	0.038	0.038	0.000	0.000	0.000	0.000
152	A	172	TYR	0	-0.024	0.016	55.085	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	173	VAL	0	0.076	0.036	56.305	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	174	ARG	1	0.855	0.909	55.319	0.041	0.041	0.000	0.000	0.000	0.000
155	A	175	SER	0	-0.076	-0.060	54.074	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	176	LEU	0	-0.014	-0.009	51.876	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	177	TRP	0	0.025	0.023	49.772	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	178	LYS	1	0.951	0.967	49.501	0.051	0.051	0.000	0.000	0.000	0.000
159	A	179	LEU	0	-0.014	0.006	46.598	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	180	PHE	0	0.036	0.010	46.055	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	181	ALA	0	0.038	0.024	44.848	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	182	HIS	0	-0.064	-0.027	41.770	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	183	HIS	0	0.073	0.069	40.805	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	184	ASN	0	0.033	0.010	40.121	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	185	ARG	1	0.903	0.935	38.784	0.073	0.073	0.000	0.000	0.000	0.000
166	A	186	TYR	0	-0.018	-0.009	35.489	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	187	VAL	0	0.028	0.017	35.440	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	188	LEU	0	0.006	-0.003	34.064	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	189	GLY	0	0.008	0.012	32.834	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	190	VAL	0	0.009	0.001	30.939	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	191	ARG	1	0.932	0.970	25.613	0.204	0.204	0.000	0.000	0.000	0.000
172	A	192	ALA	0	0.014	0.001	28.067	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	193	ALA	0	0.031	0.010	27.181	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	194	GLN	0	-0.029	-0.012	25.610	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	195	LEU	0	0.040	0.018	22.779	-0.021	-0.021	0.000	0.000	0.000	0.000
176	A	196	HIS	0	0.006	0.014	22.250	-0.037	-0.037	0.000	0.000	0.000	0.000
177	A	197	HIS	0	0.029	0.013	20.654	-0.030	-0.030	0.000	0.000	0.000	0.000
178	A	198	GLN	0	0.010	0.018	18.605	0.008	0.008	0.000	0.000	0.000	0.000
179	A	199	HIS	0	0.030	0.003	17.631	-0.055	-0.055	0.000	0.000	0.000	0.000
180	A	200	HIS	0	-0.004	0.012	17.139	-0.019	-0.019	0.000	0.000	0.000	0.000
181	A	201	HIS	0	-0.059	-0.057	16.230	0.008	0.008	0.000	0.000	0.000	0.000
182	A	202	GLN	0	-0.005	-0.001	13.160	0.002	0.002	0.000	0.000	0.000	0.000
183	A	203	LEU	0	-0.019	-0.009	12.276	-0.103	-0.103	0.000	0.000	0.000	0.000
184	A	204	LEU	0	-0.024	-0.002	13.784	0.001	0.001	0.000	0.000	0.000	0.000
185	A	205	LEU	0	0.008	0.003	14.950	0.020	0.020	0.000	0.000	0.000	0.000
186	A	206	PRO	0	0.010	-0.005	9.866	0.046	0.046	0.000	0.000	0.000	0.000
187	A	207	GLY	0	0.047	0.022	10.493	0.001	0.001	0.000	0.000	0.000	0.000
188	A	208	LEU	0	-0.015	0.000	12.396	0.047	0.047	0.000	0.000	0.000	0.000
189	A	209	LEU	0	-0.023	-0.012	11.132	0.052	0.052	0.000	0.000	0.000	0.000
190	A	210	ARG	1	0.949	0.978	4.074	-0.605	-0.497	-0.001	-0.021	-0.086	0.000
191	A	211	SER	0	0.007	0.013	9.630	0.092	0.092	0.000	0.000	0.000	0.000
192	A	212	LEU	0	0.002	0.003	12.794	0.045	0.045	0.000	0.000	0.000	0.000
193	A	213	GLN	0	-0.037	-0.034	6.551	-0.101	-0.101	0.000	0.000	0.000	0.000
194	A	214	ASP	-1	-0.865	-0.927	9.605	-0.063	-0.063	0.000	0.000	0.000	0.000
195	A	215	LEU	0	0.001	-0.005	11.811	0.025	0.025	0.000	0.000	0.000	0.000
196	A	216	HIS	0	-0.063	-0.049	13.982	-0.022	-0.022	0.000	0.000	0.000	0.000
197	A	217	GLU	-1	-0.888	-0.936	9.326	0.876	0.876	0.000	0.000	0.000	0.000
198	A	218	GLU	-1	-0.901	-0.938	13.793	0.099	0.099	0.000	0.000	0.000	0.000
199	A	219	MET	0	-0.066	-0.044	16.392	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	220	ALA	0	-0.031	-0.009	16.022	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	221	CYS	0	-0.028	-0.007	17.314	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	222	ILE	0	0.057	0.019	18.961	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	223	LEU	0	-0.020	-0.019	21.419	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	224	LYS	1	0.921	0.967	19.741	-0.264	-0.264	0.000	0.000	0.000	0.000
205	A	225	GLU	-1	-0.868	-0.941	22.776	0.128	0.128	0.000	0.000	0.000	0.000
206	A	226	ILE	0	-0.061	-0.010	25.129	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	227	LEU	0	-0.034	-0.034	24.456	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	228	GLN	0	-0.003	-0.009	25.046	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	229	GLU	-1	-0.737	-0.846	28.469	0.068	0.068	0.000	0.000	0.000	0.000
210	A	230	TYR	0	-0.011	-0.018	30.626	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	231	LEU	0	-0.066	-0.035	29.160	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	232	GLU	-1	-0.944	-0.958	31.330	0.094	0.094	0.000	0.000	0.000	0.000
213	A	233	ILE	0	0.013	0.010	34.448	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	234	SER	0	-0.082	-0.052	35.434	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	235	SER	0	-0.016	0.003	36.315	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	236	LEU	0	0.023	-0.003	38.081	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	237	VAL	0	-0.011	-0.016	38.213	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	238	GLN	0	-0.039	-0.013	38.747	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	239	ASP	-1	-0.868	-0.941	40.267	0.065	0.065	0.000	0.000	0.000	0.000
220	A	240	GLU	-1	-0.921	-0.968	42.679	0.050	0.050	0.000	0.000	0.000	0.000
221	A	241	VAL	0	0.005	0.013	43.363	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	242	VAL	0	-0.012	0.001	43.242	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	243	ALA	0	-0.028	-0.015	46.007	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	244	ILE	0	0.068	0.039	48.557	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	245	HIS	0	-0.064	-0.054	47.717	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	246	ARG	1	0.912	0.948	45.481	-0.058	-0.058	0.000	0.000	0.000	0.000
227	A	247	GLU	-1	-0.897	-0.931	51.751	0.038	0.038	0.000	0.000	0.000	0.000
228	A	248	MET	0	-0.033	0.001	52.061	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	249	ALA	0	-0.037	-0.017	53.525	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	250	ALA	0	-0.009	-0.020	55.516	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	251	ALA	0	-0.021	-0.013	57.523	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	252	ALA	0	0.018	0.001	58.835	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	253	ALA	0	-0.059	-0.027	58.899	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	254	ARG	1	0.946	0.978	59.464	-0.035	-0.035	0.000	0.000	0.000	0.000
235	A	255	ILE	0	-0.048	0.004	63.587	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	256	GLN	0	0.032	0.014	66.019	0.000	0.000	0.000	0.000	0.000	0.000
237	A	257	PRO	0	0.015	-0.005	68.075	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	258	GLU	-1	-0.896	-0.939	71.207	0.026	0.026	0.000	0.000	0.000	0.000
239	A	259	ALA	0	-0.077	-0.054	72.065	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	260	GLU	-1	-0.749	-0.788	71.402	0.026	0.026	0.000	0.000	0.000	0.000
241	A	261	TYR	0	0.016	0.000	73.781	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	262	GLN	0	-0.018	0.001	75.782	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	263	GLY	0	-0.002	-0.018	76.682	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	264	PHE	0	0.051	0.026	77.938	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	265	LEU	0	0.032	0.003	79.604	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	266	ARG	1	0.893	0.952	76.774	-0.021	-0.021	0.000	0.000	0.000	0.000
247	A	267	GLN	0	-0.044	-0.009	79.462	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	268	TYR	0	-0.017	-0.018	80.546	0.000	0.000	0.000	0.000	0.000	0.000
249	A	269	GLY	0	-0.030	0.015	85.297	0.000	0.000	0.000	0.000	0.000	0.000
250	A	270	SER	0	-0.001	-0.014	87.136	0.000	0.000	0.000	0.000	0.000	0.000
251	A	271	ALA	0	-0.051	-0.020	90.830	0.000	0.000	0.000	0.000	0.000	0.000
252	A	272	PRO	0	-0.004	-0.013	93.317	0.000	0.000	0.000	0.000	0.000	0.000
253	A	273	ASP	-1	-0.912	-0.943	94.980	0.014	0.014	0.000	0.000	0.000	0.000
254	A	274	VAL	0	-0.042	-0.026	97.675	0.000	0.000	0.000	0.000	0.000	0.000
255	A	275	PRO	0	0.004	0.008	100.642	0.000	0.000	0.000	0.000	0.000	0.000
256	A	276	PRO	0	-0.009	-0.014	103.771	0.000	0.000	0.000	0.000	0.000	0.000
257	A	277	CYS	0	-0.023	-0.010	106.763	0.000	0.000	0.000	0.000	0.000	0.000
258	A	278	VAL	0	-0.020	-0.007	108.049	0.000	0.000	0.000	0.000	0.000	0.000
259	A	279	THR	0	-0.002	-0.006	111.354	0.000	0.000	0.000	0.000	0.000	0.000
260	A	280	PHE	0	-0.016	0.007	114.414	0.000	0.000	0.000	0.000	0.000	0.000
261	A	281	ASP	-1	-0.867	-0.891	117.893	0.010	0.010	0.000	0.000	0.000	0.000
262	A	282	GLU	-1	-0.847	-0.940	119.821	0.010	0.010	0.000	0.000	0.000	0.000
263	A	283	SER	0	-0.126	-0.078	122.463	0.000	0.000	0.000	0.000	0.000	0.000
264	A	284	LEU	0	-0.082	-0.040	121.265	0.000	0.000	0.000	0.000	0.000	0.000
265	A	285	LEU	0	-0.082	-0.021	123.989	0.000	0.000	0.000	0.000	0.000	0.000
266	A	286	GLU	-1	-0.938	-0.977	127.497	0.008	0.008	0.000	0.000	0.000	0.000
267	A	287	GLU	-1	-0.864	-0.943	125.535	0.009	0.009	0.000	0.000	0.000	0.000
268	A	288	GLY	0	-0.049	-0.036	129.894	0.000	0.000	0.000	0.000	0.000	0.000
269	A	289	GLU	-1	-0.958	-0.980	131.086	0.008	0.008	0.000	0.000	0.000	0.000
270	A	290	PRO	0	-0.069	-0.032	131.971	0.000	0.000	0.000	0.000	0.000	0.000
271	A	291	LEU	0	-0.112	-0.049	125.982	0.000	0.000	0.000	0.000	0.000	0.000
272	A	292	GLU	-1	-0.811	-0.901	124.043	0.009	0.009	0.000	0.000	0.000	0.000
273	A	293	PRO	0	0.032	0.024	121.051	0.000	0.000	0.000	0.000	0.000	0.000
274	A	294	GLY	0	-0.052	-0.058	119.613	0.000	0.000	0.000	0.000	0.000	0.000
275	A	295	GLU	-1	-0.908	-0.935	120.086	0.010	0.010	0.000	0.000	0.000	0.000
276	A	296	LEU	0	-0.033	-0.027	120.080	0.000	0.000	0.000	0.000	0.000	0.000
277	A	297	GLN	0	0.005	0.002	123.551	0.000	0.000	0.000	0.000	0.000	0.000
278	A	298	LEU	0	-0.017	0.012	126.333	0.000	0.000	0.000	0.000	0.000	0.000
279	A	299	ASN	0	0.043	0.005	128.573	0.000	0.000	0.000	0.000	0.000	0.000
280	A	300	GLU	-1	-0.869	-0.940	132.014	0.008	0.008	0.000	0.000	0.000	0.000
281	A	301	LEU	0	-0.040	-0.015	133.373	0.000	0.000	0.000	0.000	0.000	0.000
282	A	302	THR	0	-0.076	-0.057	128.054	0.000	0.000	0.000	0.000	0.000	0.000
283	A	303	VAL	0	0.058	0.031	128.131	0.000	0.000	0.000	0.000	0.000	0.000
284	A	304	GLU	-1	-0.916	-0.967	127.646	0.010	0.010	0.000	0.000	0.000	0.000
285	A	305	SER	0	-0.020	-0.009	125.913	0.000	0.000	0.000	0.000	0.000	0.000
286	A	306	VAL	0	0.029	0.021	123.012	0.000	0.000	0.000	0.000	0.000	0.000
287	A	307	GLN	0	-0.001	0.001	122.692	0.000	0.000	0.000	0.000	0.000	0.000
288	A	308	HIS	0	-0.020	-0.005	121.595	0.000	0.000	0.000	0.000	0.000	0.000
289	A	309	THR	0	0.013	-0.004	118.621	0.000	0.000	0.000	0.000	0.000	0.000
290	A	310	LEU	0	0.012	0.015	117.237	0.000	0.000	0.000	0.000	0.000	0.000
291	A	311	THR	0	-0.035	-0.005	117.503	0.000	0.000	0.000	0.000	0.000	0.000
292	A	312	SER	0	0.027	0.013	116.662	0.000	0.000	0.000	0.000	0.000	0.000
293	A	313	VAL	0	0.035	0.018	113.135	0.000	0.000	0.000	0.000	0.000	0.000
294	A	314	THR	0	-0.043	-0.036	112.792	0.000	0.000	0.000	0.000	0.000	0.000
295	A	315	ASP	-1	-0.940	-0.964	112.347	0.013	0.013	0.000	0.000	0.000	0.000
296	A	316	GLU	-1	-0.961	-0.992	110.660	0.013	0.013	0.000	0.000	0.000	0.000
297	A	317	LEU	0	-0.020	0.000	107.436	0.000	0.000	0.000	0.000	0.000	0.000
298	A	318	ALA	0	0.011	0.013	107.389	0.000	0.000	0.000	0.000	0.000	0.000
299	A	319	VAL	0	-0.017	-0.007	106.079	0.000	0.000	0.000	0.000	0.000	0.000
300	A	320	ALA	0	-0.008	-0.012	104.356	0.000	0.000	0.000	0.000	0.000	0.000
301	A	321	THR	0	-0.020	-0.016	102.811	0.000	0.000	0.000	0.000	0.000	0.000
302	A	322	GLU	-1	-0.850	-0.906	101.951	0.017	0.017	0.000	0.000	0.000	0.000
303	A	323	MET	0	-0.081	-0.039	99.416	0.001	0.001	0.000	0.000	0.000	0.000
304	A	324	VAL	0	-0.007	-0.008	97.897	0.000	0.000	0.000	0.000	0.000	0.000
305	A	325	PHE	0	0.003	0.008	97.046	0.000	0.000	0.000	0.000	0.000	0.000
306	A	326	ARG	1	0.891	0.927	96.295	-0.016	-0.016	0.000	0.000	0.000	0.000
307	A	327	ARG	1	0.917	0.958	94.034	-0.017	-0.017	0.000	0.000	0.000	0.000
308	A	328	GLN	0	0.025	0.019	91.234	0.001	0.001	0.000	0.000	0.000	0.000
309	A	329	GLU	-1	-0.896	-0.942	91.340	0.020	0.020	0.000	0.000	0.000	0.000
310	A	330	MET	0	-0.040	-0.013	89.641	0.001	0.001	0.000	0.000	0.000	0.000
311	A	331	VAL	0	-0.011	-0.009	87.468	0.001	0.001	0.000	0.000	0.000	0.000
312	A	332	THR	0	0.004	0.008	86.641	0.001	0.001	0.000	0.000	0.000	0.000
313	A	333	GLN	0	-0.023	-0.005	85.750	0.000	0.000	0.000	0.000	0.000	0.000
314	A	334	LEU	0	-0.009	-0.013	83.763	0.001	0.001	0.000	0.000	0.000	0.000
315	A	335	GLN	0	0.014	-0.006	82.151	0.001	0.001	0.000	0.000	0.000	0.000
316	A	336	GLN	0	-0.020	-0.006	81.016	0.001	0.001	0.000	0.000	0.000	0.000
317	A	337	GLU	-1	-0.905	-0.962	79.891	0.026	0.026	0.000	0.000	0.000	0.000
318	A	338	LEU	0	-0.020	-0.014	76.826	0.001	0.001	0.000	0.000	0.000	0.000
319	A	339	ARG	1	0.808	0.883	74.932	-0.029	-0.029	0.000	0.000	0.000	0.000
320	A	340	ASN	0	0.017	0.000	75.179	0.001	0.001	0.000	0.000	0.000	0.000
321	A	341	GLU	-1	-0.906	-0.942	73.384	0.031	0.031	0.000	0.000	0.000	0.000
322	A	342	GLU	-1	-0.867	-0.936	72.055	0.030	0.030	0.000	0.000	0.000	0.000
323	A	343	GLU	-1	-0.886	-0.896	70.597	0.033	0.033	0.000	0.000	0.000	0.000
324	A	344	ASN	0	-0.057	-0.032	69.172	0.002	0.002	0.000	0.000	0.000	0.000
325	A	345	THR	0	-0.059	-0.002	67.735	0.001	0.001	0.000	0.000	0.000	0.000
326	A	346	HIS	0	0.065	0.017	59.628	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	347	PRO	0	0.026	-0.011	62.500	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	348	ARG	1	0.886	0.939	56.472	-0.046	-0.046	0.000	0.000	0.000	0.000
329	A	349	GLU	-1	-0.888	-0.940	63.319	0.040	0.040	0.000	0.000	0.000	0.000
330	A	350	ARG	1	0.960	0.980	66.032	-0.033	-0.033	0.000	0.000	0.000	0.000
331	A	351	VAL	0	-0.006	0.007	67.797	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	352	GLN	0	0.026	0.013	67.503	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	353	LEU	0	-0.033	-0.010	71.332	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	354	LEU	0	-0.031	-0.017	73.037	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	355	GLY	0	0.059	0.038	75.752	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	356	LYS	1	0.933	0.972	77.750	-0.027	-0.027	0.000	0.000	0.000	0.000
337	A	357	ARG	1	0.834	0.888	73.887	-0.029	-0.029	0.000	0.000	0.000	0.000
338	A	358	GLN	0	-0.011	-0.006	79.391	0.000	0.000	0.000	0.000	0.000	0.000
339	A	359	VAL	0	0.035	0.022	81.978	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	360	LEU	0	-0.005	0.000	82.049	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	361	GLN	0	0.016	0.000	83.948	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	362	GLU	-1	-0.937	-0.962	85.578	0.020	0.020	0.000	0.000	0.000	0.000
343	A	363	ALA	0	-0.012	0.002	87.781	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	364	LEU	0	-0.008	-0.004	85.746	0.000	0.000	0.000	0.000	0.000	0.000
345	A	365	GLN	0	-0.027	-0.015	89.126	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	366	GLY	0	0.005	0.000	91.652	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	367	LEU	0	-0.009	-0.014	92.254	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	368	GLN	0	0.034	0.019	92.508	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	369	VAL	0	-0.010	0.000	95.428	0.000	0.000	0.000	0.000	0.000	0.000
350	A	370	ALA	0	-0.034	-0.025	97.677	0.000	0.000	0.000	0.000	0.000	0.000
351	A	371	LEU	0	0.047	0.018	95.965	0.000	0.000	0.000	0.000	0.000	0.000
352	A	372	CYS	0	-0.029	-0.005	99.705	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	373	SER	0	-0.034	-0.028	101.521	0.000	0.000	0.000	0.000	0.000	0.000
354	A	374	GLN	0	0.018	0.006	102.264	0.000	0.000	0.000	0.000	0.000	0.000
355	A	375	ALA	0	0.024	0.008	103.337	0.000	0.000	0.000	0.000	0.000	0.000
356	A	376	LYS	1	0.888	0.942	104.791	-0.014	-0.014	0.000	0.000	0.000	0.000
357	A	377	LEU	0	0.029	0.015	107.628	0.000	0.000	0.000	0.000	0.000	0.000
358	A	378	GLN	0	-0.022	-0.006	107.395	0.000	0.000	0.000	0.000	0.000	0.000
359	A	379	ALA	0	0.058	0.030	109.400	0.000	0.000	0.000	0.000	0.000	0.000
360	A	380	GLN	0	-0.018	-0.012	111.102	0.000	0.000	0.000	0.000	0.000	0.000
361	A	381	GLN	0	0.008	-0.006	112.641	0.000	0.000	0.000	0.000	0.000	0.000
362	A	382	GLU	-1	-0.922	-0.944	111.817	0.012	0.012	0.000	0.000	0.000	0.000
363	A	383	LEU	0	-0.001	0.000	114.895	0.000	0.000	0.000	0.000	0.000	0.000
364	A	384	LEU	0	-0.014	-0.010	117.223	0.000	0.000	0.000	0.000	0.000	0.000
365	A	385	GLN	0	-0.051	-0.026	116.093	0.000	0.000	0.000	0.000	0.000	0.000
366	A	386	THR	0	0.002	-0.006	117.279	0.000	0.000	0.000	0.000	0.000	0.000
367	A	387	LYS	1	0.868	0.948	120.210	-0.010	-0.010	0.000	0.000	0.000	0.000
368	A	388	LEU	0	-0.022	-0.026	122.278	0.000	0.000	0.000	0.000	0.000	0.000
369	A	389	GLU	-1	-0.930	-0.963	119.659	0.011	0.011	0.000	0.000	0.000	0.000
370	A	390	HIS	0	-0.055	-0.038	121.150	0.000	0.000	0.000	0.000	0.000	0.000
371	A	391	LEU	0	-0.039	0.012	125.992	0.000	0.000	0.000	0.000	0.000	0.000
372	A	392	GLY	0	0.032	0.015	127.802	0.000	0.000	0.000	0.000	0.000	0.000
373	A	393	PRO	0	-0.108	-0.062	128.895	0.000	0.000	0.000	0.000	0.000	0.000
374	A	394	GLY	0	-0.021	-0.002	132.007	0.000	0.000	0.000	0.000	0.000	0.000
375	A	395	GLU	-1	-0.956	-0.985	133.464	0.008	0.008	0.000	0.000	0.000	0.000
376	A	396	PRO	0	-0.027	-0.012	132.358	0.000	0.000	0.000	0.000	0.000	0.000
377	A	397	PRO	0	0.018	0.002	132.571	0.000	0.000	0.000	0.000	0.000	0.000
378	A	398	PRO	0	0.044	0.030	135.596	0.000	0.000	0.000	0.000	0.000	0.000
379	A	399	VAL	0	-0.023	-0.007	135.748	0.000	0.000	0.000	0.000	0.000	0.000
380	A	400	LEU	0	-0.039	-0.015	138.257	0.000	0.000	0.000	0.000	0.000	0.000
381	A	401	LEU	0	-0.016	-0.019	140.033	0.000	0.000	0.000	0.000	0.000	0.000
382	A	402	LEU	0	-0.014	0.001	141.627	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:0:SER)