FMO DATABASE

FMODB ID: M36GZ

Calculation Name: 3S8M-A-Xray320

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3S8M

Chain ID: A

ChEMBL ID:

UniProt ID: Q2P9J6

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	392
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-6512575.049926
FMO2-HF: Nuclear repulsion	6364558.460422
FMO2-HF: Total energy	-148016.589504
FMO2-MP2: Total energy	-148452.092066

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:11:ACE )

Summations of interaction energy for fragment #1(A:11:ACE )

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.
1.479	2.349	0.946	-0.653	-1.161	-0.001

Interaction energy analysis for fragmet #1(A:11:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.003

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	13	THR	0	-0.040	-0.009	3.818	1.108	1.860	-0.006	-0.330	-0.416	0.000
4	A	14	THR	0	-0.005	0.005	6.722	0.406	0.406	0.000	0.000	0.000	0.000
5	A	15	THR	0	-0.005	-0.021	8.797	-0.173	-0.173	0.000	0.000	0.000	0.000
6	A	16	HIS	0	0.090	0.053	11.369	0.057	0.057	0.000	0.000	0.000	0.000
7	A	17	PRO	0	0.025	0.012	14.568	0.019	0.019	0.000	0.000	0.000	0.000
8	A	18	LEU	0	0.037	0.024	17.324	0.020	0.020	0.000	0.000	0.000	0.000
9	A	19	GLY	0	0.048	0.024	16.140	0.020	0.020	0.000	0.000	0.000	0.000
10	A	20	CYS	0	-0.077	-0.038	14.119	0.011	0.011	0.000	0.000	0.000	0.000
11	A	21	GLU	-1	-0.829	-0.908	16.370	-0.094	-0.094	0.000	0.000	0.000	0.000
12	A	22	ARG	1	0.921	0.952	19.755	0.176	0.176	0.000	0.000	0.000	0.000
13	A	23	ASN	0	0.025	0.018	14.130	0.032	0.032	0.000	0.000	0.000	0.000
14	A	24	VAL	0	-0.039	-0.013	18.451	0.023	0.023	0.000	0.000	0.000	0.000
15	A	25	LEU	0	-0.020	-0.020	20.629	0.016	0.016	0.000	0.000	0.000	0.000
16	A	26	GLU	-1	-0.809	-0.891	19.842	-0.131	-0.131	0.000	0.000	0.000	0.000
17	A	27	GLN	0	0.015	-0.003	17.903	0.025	0.025	0.000	0.000	0.000	0.000
18	A	28	ILE	0	-0.004	0.002	22.872	0.012	0.012	0.000	0.000	0.000	0.000
19	A	29	ALA	0	-0.028	-0.017	25.988	0.008	0.008	0.000	0.000	0.000	0.000
20	A	30	ALA	0	0.002	0.006	25.003	0.007	0.007	0.000	0.000	0.000	0.000
21	A	31	THR	0	-0.010	-0.040	26.786	0.007	0.007	0.000	0.000	0.000	0.000
22	A	32	ARG	1	0.927	0.956	28.443	0.054	0.054	0.000	0.000	0.000	0.000
23	A	33	ALA	0	-0.026	0.001	30.323	0.003	0.003	0.000	0.000	0.000	0.000
24	A	34	ARG	1	0.866	0.945	27.665	0.030	0.030	0.000	0.000	0.000	0.000
25	A	35	GLY	0	0.003	0.019	32.697	0.004	0.004	0.000	0.000	0.000	0.000
26	A	36	VAL	0	-0.016	-0.006	33.595	0.001	0.001	0.000	0.000	0.000	0.000
27	A	37	ARG	1	0.787	0.882	35.240	0.008	0.008	0.000	0.000	0.000	0.000
28	A	38	ASN	0	-0.005	-0.011	36.689	0.000	0.000	0.000	0.000	0.000	0.000
29	A	39	ASP	-1	-0.828	-0.902	38.988	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	40	GLY	0	0.016	0.012	36.059	0.002	0.002	0.000	0.000	0.000	0.000
31	A	41	PRO	0	-0.056	-0.010	32.355	0.000	0.000	0.000	0.000	0.000	0.000
32	A	42	LYS	1	0.874	0.911	35.394	0.007	0.007	0.000	0.000	0.000	0.000
33	A	43	LYS	1	0.772	0.895	34.395	0.007	0.007	0.000	0.000	0.000	0.000
34	A	44	VAL	0	0.040	0.023	28.608	0.003	0.003	0.000	0.000	0.000	0.000
35	A	45	LEU	0	0.010	0.016	27.880	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	46	VAL	0	-0.013	-0.007	22.702	0.004	0.004	0.000	0.000	0.000	0.000
37	A	47	ILE	0	0.016	0.003	22.896	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	48	GLY	0	0.019	0.005	19.327	0.010	0.010	0.000	0.000	0.000	0.000
39	A	49	ALA	0	-0.018	-0.028	19.413	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	50	SER	0	-0.045	-0.036	15.534	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	51	SER	0	0.029	-0.007	13.072	-0.021	-0.021	0.000	0.000	0.000	0.000
42	A	52	GLY	0	0.018	0.013	14.410	0.024	0.024	0.000	0.000	0.000	0.000
43	A	53	TYR	0	0.039	-0.017	15.310	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	54	GLY	0	0.059	0.047	18.163	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	55	LEU	0	-0.027	0.012	16.942	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	56	ALA	0	0.024	0.012	19.441	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	57	SER	0	-0.050	-0.042	21.265	0.000	0.000	0.000	0.000	0.000	0.000
48	A	58	ARG	1	0.872	0.932	23.030	0.028	0.028	0.000	0.000	0.000	0.000
49	A	59	ILE	0	-0.023	-0.009	21.336	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	60	THR	0	0.022	0.010	25.089	0.000	0.000	0.000	0.000	0.000	0.000
51	A	61	ALA	0	-0.008	-0.002	27.252	0.001	0.001	0.000	0.000	0.000	0.000
52	A	62	ALA	0	0.006	0.017	28.080	0.000	0.000	0.000	0.000	0.000	0.000
53	A	63	PHE	0	-0.059	-0.037	26.467	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	64	GLY	0	0.012	0.019	29.752	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	65	PHE	0	-0.056	-0.046	31.208	0.003	0.003	0.000	0.000	0.000	0.000
56	A	66	GLY	0	0.002	0.011	32.929	0.002	0.002	0.000	0.000	0.000	0.000
57	A	67	ALA	0	-0.062	-0.019	31.751	0.001	0.001	0.000	0.000	0.000	0.000
58	A	68	ASP	-1	-0.757	-0.860	32.030	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	69	THR	0	-0.040	-0.032	27.838	0.002	0.002	0.000	0.000	0.000	0.000
60	A	70	LEU	0	0.020	0.013	28.127	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	71	GLY	0	-0.018	-0.011	24.201	0.004	0.004	0.000	0.000	0.000	0.000
62	A	72	VAL	0	0.010	0.010	22.761	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	73	PHE	0	-0.010	-0.017	17.973	0.004	0.004	0.000	0.000	0.000	0.000
64	A	74	PHE	0	0.019	0.023	15.829	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	75	GLU	-1	-0.798	-0.837	13.580	-0.035	-0.035	0.000	0.000	0.000	0.000
66	A	76	LYS	1	0.917	0.948	11.189	0.048	0.048	0.000	0.000	0.000	0.000
67	A	77	PRO	0	0.082	0.036	16.227	-0.030	-0.030	0.000	0.000	0.000	0.000
68	A	78	GLY	0	-0.003	0.014	17.807	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	79	THR	0	-0.036	-0.020	18.615	0.016	0.016	0.000	0.000	0.000	0.000
70	A	80	ALA	0	0.068	0.037	20.707	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	81	SER	0	-0.043	-0.012	20.987	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	82	LYS	1	0.932	0.966	14.989	0.107	0.107	0.000	0.000	0.000	0.000
73	A	83	ALA	0	0.054	0.032	13.440	0.024	0.024	0.000	0.000	0.000	0.000
74	A	84	GLY	0	0.047	0.024	14.302	0.010	0.010	0.000	0.000	0.000	0.000
75	A	85	THR	0	-0.088	-0.088	10.768	-0.064	-0.064	0.000	0.000	0.000	0.000
76	A	86	ALA	0	0.070	0.031	10.361	0.013	0.013	0.000	0.000	0.000	0.000
77	A	87	GLY	0	0.002	0.008	12.218	0.023	0.023	0.000	0.000	0.000	0.000
78	A	88	TRP	0	-0.016	0.010	14.575	0.021	0.021	0.000	0.000	0.000	0.000
79	A	89	TYR	0	-0.016	-0.039	14.567	0.007	0.007	0.000	0.000	0.000	0.000
80	A	90	ASN	0	-0.033	-0.016	13.733	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	91	SER	0	0.009	-0.007	17.679	0.019	0.019	0.000	0.000	0.000	0.000
82	A	92	ALA	0	0.001	0.015	20.159	0.009	0.009	0.000	0.000	0.000	0.000
83	A	93	ALA	0	-0.002	0.005	20.700	0.008	0.008	0.000	0.000	0.000	0.000
84	A	94	PHE	0	0.002	-0.016	21.896	0.008	0.008	0.000	0.000	0.000	0.000
85	A	95	ASP	-1	-0.741	-0.856	23.727	-0.043	-0.043	0.000	0.000	0.000	0.000
86	A	96	LYS	1	0.938	0.981	25.643	0.093	0.093	0.000	0.000	0.000	0.000
87	A	97	HIS	0	-0.087	-0.080	24.839	0.012	0.012	0.000	0.000	0.000	0.000
88	A	98	ALA	0	0.001	0.004	27.761	0.005	0.005	0.000	0.000	0.000	0.000
89	A	99	LYS	1	0.806	0.889	29.538	0.044	0.044	0.000	0.000	0.000	0.000
90	A	100	ALA	0	-0.054	-0.018	31.144	0.003	0.003	0.000	0.000	0.000	0.000
91	A	101	ALA	0	-0.085	-0.036	32.152	0.002	0.002	0.000	0.000	0.000	0.000
92	A	102	GLY	0	-0.022	-0.008	33.832	0.003	0.003	0.000	0.000	0.000	0.000
93	A	103	LEU	0	-0.038	-0.004	30.998	0.003	0.003	0.000	0.000	0.000	0.000
94	A	104	TYR	0	-0.049	-0.050	32.153	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	105	SER	0	-0.049	-0.043	27.776	0.001	0.001	0.000	0.000	0.000	0.000
96	A	106	LYS	1	0.933	0.968	28.985	0.020	0.020	0.000	0.000	0.000	0.000
97	A	107	SER	0	0.003	0.000	23.792	0.003	0.003	0.000	0.000	0.000	0.000
98	A	108	ILE	0	0.002	0.011	24.744	0.000	0.000	0.000	0.000	0.000	0.000
99	A	109	ASN	0	0.014	-0.004	19.429	0.009	0.009	0.000	0.000	0.000	0.000
100	A	110	GLY	0	-0.001	-0.026	21.441	0.000	0.000	0.000	0.000	0.000	0.000
101	A	111	ASP	-1	-0.869	-0.935	21.262	0.079	0.079	0.000	0.000	0.000	0.000
102	A	112	ALA	0	0.046	0.027	21.681	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	113	PHE	0	0.029	0.010	19.986	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	114	SER	0	-0.062	-0.034	24.832	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	115	ASP	-1	-0.802	-0.922	27.301	0.036	0.036	0.000	0.000	0.000	0.000
106	A	116	ALA	0	-0.037	-0.018	28.995	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	117	ALA	0	0.025	0.017	26.213	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	118	ARG	1	0.838	0.910	27.942	-0.049	-0.049	0.000	0.000	0.000	0.000
109	A	119	ALA	0	-0.009	0.000	30.915	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	120	GLN	0	-0.002	-0.005	29.767	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	121	VAL	0	0.021	0.005	28.684	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	122	ILE	0	0.007	0.000	31.502	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	123	GLU	-1	-0.917	-0.958	35.067	0.000	0.000	0.000	0.000	0.000	0.000
114	A	124	LEU	0	-0.007	0.002	30.970	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	125	ILE	0	0.007	0.004	33.054	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	126	LYS	1	0.880	0.941	36.045	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	127	THR	0	-0.068	-0.031	37.770	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	128	GLU	-1	-0.897	-0.926	34.706	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	129	MET	0	-0.055	-0.005	32.341	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	130	GLY	0	-0.009	-0.008	37.301	0.000	0.000	0.000	0.000	0.000	0.000
121	A	131	GLY	0	-0.019	-0.004	39.589	0.001	0.001	0.000	0.000	0.000	0.000
122	A	132	GLN	0	0.002	-0.011	38.687	0.003	0.003	0.000	0.000	0.000	0.000
123	A	133	VAL	0	-0.034	-0.023	33.090	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	134	ASP	-1	-0.757	-0.889	35.428	0.003	0.003	0.000	0.000	0.000	0.000
125	A	135	LEU	0	-0.027	0.002	29.941	0.002	0.002	0.000	0.000	0.000	0.000
126	A	136	VAL	0	0.006	0.005	28.987	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	137	VAL	0	0.000	0.001	24.002	0.004	0.004	0.000	0.000	0.000	0.000
128	A	138	TYR	0	-0.047	-0.047	23.631	0.002	0.002	0.000	0.000	0.000	0.000
129	A	139	SER	0	-0.004	-0.020	19.220	0.004	0.004	0.000	0.000	0.000	0.000
130	A	140	LEU	0	-0.033	-0.017	15.580	0.006	0.006	0.000	0.000	0.000	0.000
131	A	141	ALA	0	0.043	0.033	17.741	0.003	0.003	0.000	0.000	0.000	0.000
132	A	142	SER	0	0.017	-0.003	15.717	0.025	0.025	0.000	0.000	0.000	0.000
133	A	143	PRO	0	0.028	0.014	13.407	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	144	VAL	0	-0.036	-0.035	16.288	0.005	0.005	0.000	0.000	0.000	0.000
135	A	145	ARG	1	0.914	0.960	18.790	-0.094	-0.094	0.000	0.000	0.000	0.000
136	A	146	LYS	1	0.942	0.983	22.296	-0.060	-0.060	0.000	0.000	0.000	0.000
137	A	147	LEU	0	-0.011	-0.012	24.814	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	148	PRO	0	0.025	0.014	28.156	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	149	GLY	0	0.021	0.018	30.655	0.001	0.001	0.000	0.000	0.000	0.000
140	A	150	SER	0	-0.018	-0.012	31.604	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	151	GLY	0	-0.015	-0.004	29.004	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	152	GLU	-1	-0.908	-0.958	27.759	0.089	0.089	0.000	0.000	0.000	0.000
143	A	153	VAL	0	-0.044	-0.026	21.725	0.002	0.002	0.000	0.000	0.000	0.000
144	A	154	LYS	1	0.887	0.965	23.692	-0.093	-0.093	0.000	0.000	0.000	0.000
145	A	155	ARG	1	0.950	0.959	17.560	-0.181	-0.181	0.000	0.000	0.000	0.000
146	A	156	SER	0	0.002	0.013	17.902	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	157	ALA	0	0.007	-0.005	18.115	0.027	0.027	0.000	0.000	0.000	0.000
148	A	158	LEU	0	-0.025	-0.001	14.460	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	159	LYS	1	0.853	0.912	17.585	-0.208	-0.208	0.000	0.000	0.000	0.000
150	A	160	PRO	0	0.037	0.035	20.370	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	161	ILE	0	-0.017	-0.024	23.435	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	162	GLY	0	-0.016	-0.001	26.939	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	163	GLN	0	-0.010	-0.005	26.740	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	164	THR	0	0.016	0.001	22.944	0.005	0.005	0.000	0.000	0.000	0.000
155	A	165	TYR	0	-0.063	-0.038	18.034	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	166	THR	0	0.009	-0.021	20.621	0.015	0.015	0.000	0.000	0.000	0.000
157	A	167	ALA	0	-0.024	-0.005	18.685	-0.019	-0.019	0.000	0.000	0.000	0.000
158	A	168	THR	0	0.003	0.009	17.984	0.019	0.019	0.000	0.000	0.000	0.000
159	A	169	ALA	0	-0.006	-0.019	13.419	0.016	0.016	0.000	0.000	0.000	0.000
160	A	170	ILE	0	0.023	0.021	9.870	-0.038	-0.038	0.000	0.000	0.000	0.000
161	A	171	ASP	-1	-0.860	-0.925	9.256	0.579	0.579	0.000	0.000	0.000	0.000
162	A	172	THR	0	-0.004	-0.026	5.034	-0.047	-0.047	0.000	0.000	0.000	0.000
163	A	173	ASN	0	-0.069	-0.025	5.331	-0.134	-0.134	0.000	0.000	0.000	0.000
164	A	174	LYS	1	0.883	0.936	7.298	-0.302	-0.302	0.000	0.000	0.000	0.000
165	A	175	ASP	-1	-0.774	-0.825	9.819	-0.177	-0.177	0.000	0.000	0.000	0.000
166	A	176	THR	0	0.003	0.000	11.582	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	177	ILE	0	0.008	0.012	13.357	0.045	0.045	0.000	0.000	0.000	0.000
168	A	178	ILE	0	-0.057	-0.026	12.768	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	179	GLN	0	0.035	0.012	16.547	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	180	ALA	0	-0.006	0.000	14.811	0.019	0.019	0.000	0.000	0.000	0.000
171	A	181	SER	0	0.029	0.003	16.866	-0.031	-0.031	0.000	0.000	0.000	0.000
172	A	182	ILE	0	-0.070	-0.019	16.102	0.031	0.031	0.000	0.000	0.000	0.000
173	A	183	GLU	-1	-0.855	-0.931	19.367	0.144	0.144	0.000	0.000	0.000	0.000
174	A	184	PRO	0	-0.012	-0.012	21.828	0.013	0.013	0.000	0.000	0.000	0.000
175	A	185	ALA	0	-0.032	-0.012	23.468	0.003	0.003	0.000	0.000	0.000	0.000
176	A	186	SER	0	-0.009	-0.001	24.604	-0.017	-0.017	0.000	0.000	0.000	0.000
177	A	187	ALA	0	0.049	-0.004	27.145	0.003	0.003	0.000	0.000	0.000	0.000
178	A	188	GLN	0	-0.004	0.002	27.381	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	189	GLU	-1	-0.758	-0.864	21.816	0.195	0.195	0.000	0.000	0.000	0.000
180	A	190	ILE	0	-0.021	0.002	24.295	0.006	0.006	0.000	0.000	0.000	0.000
181	A	191	GLU	-1	-0.923	-0.960	26.433	0.085	0.085	0.000	0.000	0.000	0.000
182	A	192	ASP	-1	-0.823	-0.920	24.139	0.117	0.117	0.000	0.000	0.000	0.000
183	A	193	THR	0	-0.031	-0.043	21.347	0.012	0.012	0.000	0.000	0.000	0.000
184	A	194	ILE	0	-0.032	-0.010	23.244	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	195	THR	0	-0.071	-0.023	25.988	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	196	VAL	0	-0.072	-0.022	19.659	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	197	MET	0	-0.046	-0.022	17.712	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	198	GLY	0	0.012	0.019	22.279	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	199	GLY	0	-0.021	-0.027	25.576	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	200	GLN	0	0.042	0.023	28.256	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	201	ASP	-1	-0.750	-0.866	25.625	0.057	0.057	0.000	0.000	0.000	0.000
192	A	202	TRP	0	0.011	0.005	27.031	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	203	GLU	-1	-0.797	-0.905	28.401	0.040	0.040	0.000	0.000	0.000	0.000
194	A	204	LEU	0	-0.006	0.008	29.716	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	205	TRP	0	-0.041	-0.025	26.224	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	206	ILE	0	-0.003	0.000	31.134	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	207	ASP	-1	-0.797	-0.882	33.859	0.032	0.032	0.000	0.000	0.000	0.000
198	A	208	ALA	0	-0.048	-0.020	33.709	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	209	LEU	0	-0.021	-0.018	31.782	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	210	GLU	-1	-0.821	-0.896	36.052	0.021	0.021	0.000	0.000	0.000	0.000
201	A	211	GLY	0	-0.017	-0.003	38.924	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	212	ALA	0	-0.074	-0.033	38.330	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	213	GLY	0	-0.016	-0.012	40.330	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	214	VAL	0	-0.029	-0.010	36.392	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	215	LEU	0	-0.047	-0.022	35.123	0.000	0.000	0.000	0.000	0.000	0.000
206	A	216	ALA	0	0.016	0.013	38.609	0.000	0.000	0.000	0.000	0.000	0.000
207	A	217	ASP	-1	-0.876	-0.939	40.585	0.010	0.010	0.000	0.000	0.000	0.000
208	A	218	GLY	0	-0.053	-0.030	41.255	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	219	ALA	0	-0.063	-0.015	36.505	0.000	0.000	0.000	0.000	0.000	0.000
210	A	220	ARG	1	0.940	0.961	34.363	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	221	SER	0	-0.034	-0.014	30.074	0.001	0.001	0.000	0.000	0.000	0.000
212	A	222	VAL	0	0.004	-0.004	26.995	0.001	0.001	0.000	0.000	0.000	0.000
213	A	223	ALA	0	0.021	0.027	25.498	0.000	0.000	0.000	0.000	0.000	0.000
214	A	224	PHE	0	-0.007	-0.007	20.730	0.000	0.000	0.000	0.000	0.000	0.000
215	A	225	SER	0	-0.003	-0.009	21.771	0.017	0.017	0.000	0.000	0.000	0.000
216	A	226	TYR	0	-0.071	-0.055	18.233	0.006	0.006	0.000	0.000	0.000	0.000
217	A	227	ILE	0	-0.002	0.010	21.449	0.005	0.005	0.000	0.000	0.000	0.000
218	A	228	GLY	0	0.025	0.016	20.773	0.011	0.011	0.000	0.000	0.000	0.000
219	A	229	THR	0	0.001	-0.014	20.113	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	230	GLU	-1	-0.836	-0.931	22.791	0.086	0.086	0.000	0.000	0.000	0.000
221	A	231	ILE	0	0.004	0.013	19.960	0.006	0.006	0.000	0.000	0.000	0.000
222	A	232	THR	0	0.001	0.001	17.493	0.009	0.009	0.000	0.000	0.000	0.000
223	A	233	TRP	0	0.080	0.049	20.754	0.010	0.010	0.000	0.000	0.000	0.000
224	A	234	PRO	0	-0.042	-0.023	22.827	0.001	0.001	0.000	0.000	0.000	0.000
225	A	235	ILE	0	-0.020	-0.017	16.784	0.004	0.004	0.000	0.000	0.000	0.000
226	A	236	TYR	0	0.032	-0.005	13.772	0.019	0.019	0.000	0.000	0.000	0.000
227	A	237	TRP	0	-0.023	0.016	20.519	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	238	HIS	0	-0.008	-0.007	24.245	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	239	GLY	0	0.050	0.014	23.626	0.011	0.011	0.000	0.000	0.000	0.000
230	A	240	ALA	0	-0.026	-0.018	22.208	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	241	LEU	0	0.031	0.013	18.236	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	242	GLY	0	0.083	0.049	22.107	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	243	LYS	1	0.890	0.940	25.093	-0.104	-0.104	0.000	0.000	0.000	0.000
234	A	244	ALA	0	0.035	0.018	23.533	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	245	LYS	1	0.931	0.963	20.605	-0.134	-0.134	0.000	0.000	0.000	0.000
236	A	246	VAL	0	0.005	0.016	25.997	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	247	ASP	-1	-0.899	-0.950	28.306	0.067	0.067	0.000	0.000	0.000	0.000
238	A	248	LEU	0	0.019	0.020	24.411	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	249	ASP	-1	-0.793	-0.913	28.260	0.066	0.066	0.000	0.000	0.000	0.000
240	A	250	ARG	1	0.867	0.939	30.562	-0.070	-0.070	0.000	0.000	0.000	0.000
241	A	251	THR	0	-0.039	-0.033	30.628	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	252	ALA	0	0.038	0.024	30.664	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	253	GLN	0	-0.034	-0.017	32.548	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	254	ARG	1	0.805	0.901	33.549	-0.052	-0.052	0.000	0.000	0.000	0.000
245	A	255	LEU	0	0.031	0.001	31.922	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	256	ASN	0	0.004	0.022	36.041	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	257	ALA	0	-0.002	-0.005	37.394	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	258	ARG	1	0.675	0.797	37.390	-0.031	-0.031	0.000	0.000	0.000	0.000
249	A	259	LEU	0	0.044	0.014	35.179	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	260	ALA	0	0.016	0.026	39.703	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	261	LYS	1	0.808	0.911	42.110	-0.024	-0.024	0.000	0.000	0.000	0.000
252	A	262	HIS	0	0.032	0.022	42.314	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	263	GLY	0	0.019	0.015	43.654	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	264	GLY	0	0.027	0.020	39.466	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	265	GLY	0	-0.063	-0.042	37.622	0.001	0.001	0.000	0.000	0.000	0.000
256	A	266	ALA	0	-0.050	-0.026	32.875	0.000	0.000	0.000	0.000	0.000	0.000
257	A	267	ASN	0	-0.028	-0.014	31.569	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	268	VAL	0	0.030	0.028	26.273	0.000	0.000	0.000	0.000	0.000	0.000
259	A	269	ALA	0	0.001	0.001	26.065	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	270	VAL	0	-0.034	-0.018	24.159	0.007	0.007	0.000	0.000	0.000	0.000
261	A	271	LEU	0	-0.013	-0.002	20.785	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	272	LYS	1	0.884	0.939	19.139	-0.016	-0.016	0.000	0.000	0.000	0.000
263	A	273	SER	0	-0.058	-0.052	16.996	0.019	0.019	0.000	0.000	0.000	0.000
264	A	274	VAL	0	-0.020	-0.001	14.753	-0.025	-0.025	0.000	0.000	0.000	0.000
265	A	275	VAL	0	0.013	0.008	9.469	0.052	0.052	0.000	0.000	0.000	0.000
266	A	276	THR	0	-0.004	0.000	10.325	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	277	GLN	0	0.060	0.005	6.099	0.165	0.165	0.000	0.000	0.000	0.000
268	A	278	ALA	0	-0.012	0.003	6.682	0.298	0.298	0.000	0.000	0.000	0.000
269	A	279	SER	0	-0.021	-0.016	9.203	0.098	0.098	0.000	0.000	0.000	0.000
270	A	280	ALA	0	0.045	0.027	5.394	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	281	ALA	0	-0.033	-0.008	6.588	0.282	0.282	0.000	0.000	0.000	0.000
272	A	282	ILE	0	-0.034	-0.016	7.412	-0.166	-0.166	0.000	0.000	0.000	0.000
273	A	283	PRO	0	0.059	0.021	10.215	-0.082	-0.082	0.000	0.000	0.000	0.000
274	A	284	VAL	0	0.043	0.018	11.208	-0.057	-0.057	0.000	0.000	0.000	0.000
275	A	285	MET	0	-0.013	0.003	11.853	-0.064	-0.064	0.000	0.000	0.000	0.000
276	A	286	PRO	0	-0.020	-0.003	8.569	-0.078	-0.078	0.000	0.000	0.000	0.000
277	A	287	LEU	0	0.009	0.030	11.115	-0.074	-0.074	0.000	0.000	0.000	0.000
278	A	288	TYR	0	0.009	-0.028	14.357	-0.040	-0.040	0.000	0.000	0.000	0.000
279	A	289	ILE	0	-0.005	-0.004	12.153	-0.032	-0.032	0.000	0.000	0.000	0.000
280	A	290	SER	0	0.020	-0.001	12.853	-0.048	-0.048	0.000	0.000	0.000	0.000
281	A	291	MET	0	-0.012	0.008	15.320	-0.022	-0.022	0.000	0.000	0.000	0.000
282	A	292	VAL	0	0.019	0.000	18.182	-0.016	-0.016	0.000	0.000	0.000	0.000
283	A	293	TYR	0	-0.009	-0.007	15.030	0.000	0.000	0.000	0.000	0.000	0.000
284	A	294	LYS	1	0.930	0.979	19.139	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	295	ILE	0	-0.016	-0.001	21.112	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	296	MET	0	-0.042	-0.014	22.513	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	297	LYS	1	0.827	0.901	17.919	0.058	0.058	0.000	0.000	0.000	0.000
288	A	298	GLU	-1	-0.934	-0.946	24.154	-0.019	-0.019	0.000	0.000	0.000	0.000
289	A	299	LYS	1	0.868	0.937	26.971	-0.013	-0.013	0.000	0.000	0.000	0.000
290	A	300	GLY	0	0.002	0.014	27.700	0.001	0.001	0.000	0.000	0.000	0.000
291	A	301	LEU	0	-0.042	-0.023	26.612	0.000	0.000	0.000	0.000	0.000	0.000
292	A	302	HIS	0	-0.032	-0.012	18.209	0.001	0.001	0.000	0.000	0.000	0.000
293	A	303	GLU	-1	-0.749	-0.856	21.806	0.002	0.002	0.000	0.000	0.000	0.000
294	A	304	GLY	0	0.036	0.020	18.751	0.007	0.007	0.000	0.000	0.000	0.000
295	A	305	THR	0	-0.008	-0.024	16.278	0.004	0.004	0.000	0.000	0.000	0.000
296	A	306	ILE	0	-0.006	0.002	19.317	0.007	0.007	0.000	0.000	0.000	0.000
297	A	307	GLU	-1	-0.854	-0.921	22.322	-0.039	-0.039	0.000	0.000	0.000	0.000
298	A	308	GLN	0	-0.021	-0.015	21.186	0.014	0.014	0.000	0.000	0.000	0.000
299	A	309	LEU	0	-0.017	-0.011	21.805	0.005	0.005	0.000	0.000	0.000	0.000
300	A	310	ASP	-1	-0.704	-0.837	24.973	-0.024	-0.024	0.000	0.000	0.000	0.000
301	A	311	ARG	1	0.770	0.868	26.548	-0.011	-0.011	0.000	0.000	0.000	0.000
302	A	312	LEU	0	-0.010	-0.001	26.214	0.003	0.003	0.000	0.000	0.000	0.000
303	A	313	PHE	0	0.014	-0.016	27.097	0.001	0.001	0.000	0.000	0.000	0.000
304	A	314	ARG	1	0.765	0.882	30.443	0.019	0.019	0.000	0.000	0.000	0.000
305	A	315	GLU	-1	-0.906	-0.946	32.249	0.001	0.001	0.000	0.000	0.000	0.000
306	A	316	ARG	1	0.805	0.909	31.006	-0.016	-0.016	0.000	0.000	0.000	0.000
307	A	317	LEU	0	-0.019	-0.015	29.887	0.000	0.000	0.000	0.000	0.000	0.000
308	A	318	TYR	0	0.027	0.015	32.305	0.000	0.000	0.000	0.000	0.000	0.000
309	A	319	ARG	1	0.870	0.945	36.276	-0.010	-0.010	0.000	0.000	0.000	0.000
310	A	320	GLN	0	0.043	0.007	38.067	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	321	ASP	-1	-0.878	-0.919	40.686	0.004	0.004	0.000	0.000	0.000	0.000
312	A	322	GLY	0	0.002	-0.011	41.905	0.001	0.001	0.000	0.000	0.000	0.000
313	A	323	GLN	0	-0.077	-0.023	41.573	0.002	0.002	0.000	0.000	0.000	0.000
314	A	324	PRO	0	-0.007	-0.016	39.883	0.000	0.000	0.000	0.000	0.000	0.000
315	A	325	ALA	0	-0.010	0.002	34.712	0.000	0.000	0.000	0.000	0.000	0.000
316	A	326	GLU	-1	-0.931	-0.951	35.891	0.023	0.023	0.000	0.000	0.000	0.000
317	A	327	VAL	0	-0.089	-0.044	34.237	0.002	0.002	0.000	0.000	0.000	0.000
318	A	328	ASP	-1	-0.729	-0.836	31.471	0.050	0.050	0.000	0.000	0.000	0.000
319	A	329	GLU	-1	-0.916	-0.972	34.747	0.039	0.039	0.000	0.000	0.000	0.000
320	A	330	GLN	0	-0.112	-0.054	31.608	0.001	0.001	0.000	0.000	0.000	0.000
321	A	331	ASN	0	0.002	0.000	34.095	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	332	ARG	1	0.789	0.881	28.677	-0.062	-0.062	0.000	0.000	0.000	0.000
323	A	333	LEU	0	0.034	0.013	29.602	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	334	ARG	1	0.776	0.866	27.118	-0.052	-0.052	0.000	0.000	0.000	0.000
325	A	335	LEU	0	0.021	0.006	25.455	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	336	ASP	-1	-0.796	-0.875	23.936	0.058	0.058	0.000	0.000	0.000	0.000
327	A	337	ASP	-1	-0.777	-0.898	25.515	0.026	0.026	0.000	0.000	0.000	0.000
328	A	338	TRP	0	-0.006	-0.018	26.909	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	339	GLU	-1	-0.718	-0.812	20.995	0.080	0.080	0.000	0.000	0.000	0.000
330	A	340	LEU	0	-0.056	-0.034	24.838	0.003	0.003	0.000	0.000	0.000	0.000
331	A	341	ARG	1	0.867	0.950	27.414	-0.020	-0.020	0.000	0.000	0.000	0.000
332	A	342	ASP	-1	-0.829	-0.918	29.269	0.040	0.040	0.000	0.000	0.000	0.000
333	A	343	ASP	-1	-0.851	-0.923	30.732	0.022	0.022	0.000	0.000	0.000	0.000
334	A	344	VAL	0	-0.040	-0.017	24.847	0.000	0.000	0.000	0.000	0.000	0.000
335	A	345	GLN	0	0.013	-0.001	23.391	0.012	0.012	0.000	0.000	0.000	0.000
336	A	346	ASP	-1	-0.859	-0.933	26.969	0.047	0.047	0.000	0.000	0.000	0.000
337	A	347	ALA	0	-0.066	-0.029	26.945	0.001	0.001	0.000	0.000	0.000	0.000
338	A	348	CYS	0	-0.051	-0.026	22.966	0.003	0.003	0.000	0.000	0.000	0.000
339	A	349	LYS	1	0.892	0.942	24.547	-0.064	-0.064	0.000	0.000	0.000	0.000
340	A	350	ALA	0	-0.020	-0.001	26.823	0.002	0.002	0.000	0.000	0.000	0.000
341	A	351	LEU	0	-0.002	-0.013	23.320	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	352	TRP	0	-0.008	-0.002	17.548	0.003	0.003	0.000	0.000	0.000	0.000
343	A	353	PRO	0	-0.023	-0.023	22.697	0.007	0.007	0.000	0.000	0.000	0.000
344	A	354	GLN	0	-0.050	-0.018	24.818	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	355	VAL	0	-0.047	0.004	18.406	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	356	THR	0	0.014	-0.002	20.528	0.007	0.007	0.000	0.000	0.000	0.000
347	A	357	THR	0	0.048	-0.004	16.700	0.006	0.006	0.000	0.000	0.000	0.000
348	A	358	GLU	-1	-0.937	-0.966	18.446	0.025	0.025	0.000	0.000	0.000	0.000
349	A	359	ASN	0	0.012	0.019	20.987	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	360	LEU	0	0.035	0.028	13.354	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	361	PHE	0	-0.023	-0.026	12.967	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	362	GLU	-1	-0.876	-0.931	17.856	-0.035	-0.035	0.000	0.000	0.000	0.000
353	A	363	LEU	0	-0.063	-0.040	20.702	0.000	0.000	0.000	0.000	0.000	0.000
354	A	364	THR	0	-0.084	-0.042	16.715	0.009	0.009	0.000	0.000	0.000	0.000
355	A	365	ASP	-1	-0.792	-0.900	17.263	-0.079	-0.079	0.000	0.000	0.000	0.000
356	A	366	TYR	0	-0.021	-0.034	9.288	0.008	0.008	0.000	0.000	0.000	0.000
357	A	367	ALA	0	0.021	0.006	12.320	-0.037	-0.037	0.000	0.000	0.000	0.000
358	A	368	GLY	0	0.035	0.024	13.219	-0.050	-0.050	0.000	0.000	0.000	0.000
359	A	369	TYR	0	0.004	0.004	6.803	-0.034	-0.034	0.000	0.000	0.000	0.000
360	A	370	LYS	1	0.839	0.895	8.398	0.253	0.253	0.000	0.000	0.000	0.000
361	A	371	HIS	0	-0.041	-0.007	8.989	-0.144	-0.144	0.000	0.000	0.000	0.000
362	A	372	GLU	-1	-0.882	-0.968	11.338	-0.206	-0.206	0.000	0.000	0.000	0.000
363	A	373	PHE	0	-0.056	-0.025	2.545	0.229	0.328	0.952	-0.315	-0.735	-0.001
364	A	374	LEU	0	0.004	-0.010	6.484	-0.193	-0.193	0.000	0.000	0.000	0.000
365	A	375	LYS	1	0.918	0.987	8.415	0.192	0.192	0.000	0.000	0.000	0.000
366	A	376	LEU	0	-0.078	-0.025	7.554	0.074	0.074	0.000	0.000	0.000	0.000
367	A	377	PHE	0	-0.053	-0.036	4.661	-0.061	-0.042	0.000	-0.008	-0.010	0.000
368	A	378	GLY	0	0.020	0.012	9.817	0.017	0.017	0.000	0.000	0.000	0.000
369	A	379	PHE	0	-0.016	-0.005	9.453	0.049	0.049	0.000	0.000	0.000	0.000
370	A	380	GLY	0	0.026	0.006	12.539	0.018	0.018	0.000	0.000	0.000	0.000
371	A	381	ARG	1	0.741	0.852	14.074	0.240	0.240	0.000	0.000	0.000	0.000
372	A	382	THR	0	0.009	-0.007	17.300	-0.006	-0.006	0.000	0.000	0.000	0.000
373	A	383	ASP	-1	-0.812	-0.877	20.536	-0.161	-0.161	0.000	0.000	0.000	0.000
374	A	384	VAL	0	-0.046	-0.039	18.510	0.013	0.013	0.000	0.000	0.000	0.000
375	A	385	ASP	-1	-0.835	-0.911	20.630	-0.194	-0.194	0.000	0.000	0.000	0.000
376	A	386	TYR	0	-0.129	-0.099	15.298	-0.012	-0.012	0.000	0.000	0.000	0.000
377	A	387	ASP	-1	-0.911	-0.940	18.963	-0.240	-0.240	0.000	0.000	0.000	0.000
378	A	388	ALA	0	-0.090	-0.026	21.629	0.013	0.013	0.000	0.000	0.000	0.000
379	A	389	ASP	-1	-0.921	-0.957	21.386	-0.177	-0.177	0.000	0.000	0.000	0.000
380	A	390	VAL	0	-0.056	-0.036	17.482	-0.005	-0.005	0.000	0.000	0.000	0.000
381	A	391	ALA	0	0.003	0.008	20.727	0.006	0.006	0.000	0.000	0.000	0.000
382	A	392	THR	0	-0.025	-0.045	17.268	-0.011	-0.011	0.000	0.000	0.000	0.000
383	A	393	ASP	-1	-0.938	-0.943	19.689	-0.112	-0.112	0.000	0.000	0.000	0.000
384	A	394	VAL	0	0.028	0.020	20.914	0.005	0.005	0.000	0.000	0.000	0.000
385	A	395	ALA	0	-0.002	-0.004	22.552	0.004	0.004	0.000	0.000	0.000	0.000
386	A	396	PHE	0	-0.011	-0.023	21.135	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	397	ASP	-1	-0.827	-0.882	26.126	-0.027	-0.027	0.000	0.000	0.000	0.000
388	A	398	CYS	0	-0.071	-0.036	23.661	0.005	0.005	0.000	0.000	0.000	0.000
389	A	399	ILE	0	-0.007	0.007	26.265	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	400	GLU	-1	-0.828	-0.919	22.887	-0.030	-0.030	0.000	0.000	0.000	0.000
391	A	401	LEU	0	-0.047	-0.022	25.192	0.003	0.003	0.000	0.000	0.000	0.000
392	A	402	NME	0	-0.017	0.001	25.928	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ACE )