FMO DATABASE

FMODB ID: 4J7LN

Calculation Name: 3S8M-A-Xray372

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: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	390
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6497148.700666
FMO2-HF: Nuclear repulsion	6349302.848124
FMO2-HF: Total energy	-147845.852542
FMO2-MP2: Total energy	-148280.857785

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:12:CYS)

Summations of interaction energy for fragment #1(A:12:CYS)

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.
-15.495	-6.654	9.461	-6.462	-11.842	-0.03

Interaction energy analysis for fragmet #1(A:12:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.014

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	14	THR	0	-0.008	0.003	2.489	-3.164	0.629	0.700	-1.991	-2.502	0.008
4	A	15	THR	0	-0.006	-0.022	2.239	-6.817	-6.646	3.579	-1.792	-1.958	-0.023
5	A	16	HIS	0	0.090	0.054	4.783	0.503	0.561	-0.001	-0.009	-0.048	0.000
6	A	17	PRO	0	0.027	0.013	7.870	-0.045	-0.045	0.000	0.000	0.000	0.000
7	A	18	LEU	0	0.038	0.023	10.909	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	19	GLY	0	0.049	0.024	10.186	0.019	0.019	0.000	0.000	0.000	0.000
9	A	20	CYS	0	-0.080	-0.038	8.340	-0.121	-0.121	0.000	0.000	0.000	0.000
10	A	21	GLU	-1	-0.830	-0.908	10.972	-0.242	-0.242	0.000	0.000	0.000	0.000
11	A	22	ARG	1	0.925	0.953	14.144	0.093	0.093	0.000	0.000	0.000	0.000
12	A	23	ASN	0	0.024	0.018	9.916	0.181	0.181	0.000	0.000	0.000	0.000
13	A	24	VAL	0	-0.044	-0.014	14.141	0.013	0.013	0.000	0.000	0.000	0.000
14	A	25	LEU	0	-0.014	-0.018	16.433	0.036	0.036	0.000	0.000	0.000	0.000
15	A	26	GLU	-1	-0.809	-0.891	16.469	-0.172	-0.172	0.000	0.000	0.000	0.000
16	A	27	GLN	0	0.014	-0.004	15.154	0.034	0.034	0.000	0.000	0.000	0.000
17	A	28	ILE	0	-0.005	0.002	19.740	0.023	0.023	0.000	0.000	0.000	0.000
18	A	29	ALA	0	-0.028	-0.017	22.165	0.020	0.020	0.000	0.000	0.000	0.000
19	A	30	ALA	0	0.002	0.006	22.234	0.017	0.017	0.000	0.000	0.000	0.000
20	A	31	THR	0	-0.009	-0.040	23.962	0.020	0.020	0.000	0.000	0.000	0.000
21	A	32	ARG	1	0.928	0.957	25.781	0.188	0.188	0.000	0.000	0.000	0.000
22	A	33	ALA	0	-0.027	0.000	27.382	0.013	0.013	0.000	0.000	0.000	0.000
23	A	34	ARG	1	0.865	0.944	25.699	0.178	0.178	0.000	0.000	0.000	0.000
24	A	35	GLY	0	0.005	0.021	30.255	0.006	0.006	0.000	0.000	0.000	0.000
25	A	36	VAL	0	-0.013	-0.005	30.413	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	37	ARG	1	0.783	0.880	32.576	0.148	0.148	0.000	0.000	0.000	0.000
27	A	38	ASN	0	-0.005	-0.012	34.096	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	39	ASP	-1	-0.826	-0.902	36.614	-0.124	-0.124	0.000	0.000	0.000	0.000
29	A	40	GLY	0	0.019	0.014	34.108	0.001	0.001	0.000	0.000	0.000	0.000
30	A	41	PRO	0	-0.055	-0.011	30.516	0.005	0.005	0.000	0.000	0.000	0.000
31	A	42	LYS	1	0.873	0.911	33.360	0.144	0.144	0.000	0.000	0.000	0.000
32	A	43	LYS	1	0.771	0.894	32.153	0.162	0.162	0.000	0.000	0.000	0.000
33	A	44	VAL	0	0.040	0.023	26.787	0.000	0.000	0.000	0.000	0.000	0.000
34	A	45	LEU	0	0.010	0.016	26.254	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	46	VAL	0	-0.012	-0.007	21.173	0.000	0.000	0.000	0.000	0.000	0.000
36	A	47	ILE	0	0.017	0.003	22.362	-0.026	-0.026	0.000	0.000	0.000	0.000
37	A	48	GLY	0	0.019	0.005	18.283	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	49	ALA	0	-0.018	-0.029	18.143	-0.026	-0.026	0.000	0.000	0.000	0.000
39	A	50	SER	0	-0.045	-0.036	13.571	0.039	0.039	0.000	0.000	0.000	0.000
40	A	51	SER	0	0.025	-0.007	11.135	-0.118	-0.118	0.000	0.000	0.000	0.000
41	A	52	GLY	0	0.022	0.015	12.456	0.088	0.088	0.000	0.000	0.000	0.000
42	A	53	TYR	0	0.038	-0.017	13.866	0.057	0.057	0.000	0.000	0.000	0.000
43	A	54	GLY	0	0.059	0.047	17.025	0.061	0.061	0.000	0.000	0.000	0.000
44	A	55	LEU	0	-0.032	0.010	14.087	0.048	0.048	0.000	0.000	0.000	0.000
45	A	56	ALA	0	0.028	0.014	17.437	0.059	0.059	0.000	0.000	0.000	0.000
46	A	57	SER	0	-0.051	-0.041	19.161	0.058	0.058	0.000	0.000	0.000	0.000
47	A	58	ARG	1	0.875	0.932	20.436	0.425	0.425	0.000	0.000	0.000	0.000
48	A	59	ILE	0	-0.023	-0.008	18.045	0.034	0.034	0.000	0.000	0.000	0.000
49	A	60	THR	0	0.025	0.011	22.394	0.034	0.034	0.000	0.000	0.000	0.000
50	A	61	ALA	0	-0.011	-0.003	24.920	0.025	0.025	0.000	0.000	0.000	0.000
51	A	62	ALA	0	0.005	0.015	24.949	0.019	0.019	0.000	0.000	0.000	0.000
52	A	63	PHE	0	-0.059	-0.037	22.716	0.023	0.023	0.000	0.000	0.000	0.000
53	A	64	GLY	0	0.011	0.019	26.944	0.017	0.017	0.000	0.000	0.000	0.000
54	A	65	PHE	0	-0.058	-0.047	28.590	0.018	0.018	0.000	0.000	0.000	0.000
55	A	66	GLY	0	0.008	0.013	30.051	0.009	0.009	0.000	0.000	0.000	0.000
56	A	67	ALA	0	-0.066	-0.020	29.334	0.006	0.006	0.000	0.000	0.000	0.000
57	A	68	ASP	-1	-0.759	-0.860	29.043	-0.192	-0.192	0.000	0.000	0.000	0.000
58	A	69	THR	0	-0.037	-0.031	25.262	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	70	LEU	0	0.017	0.013	25.647	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	71	GLY	0	-0.016	-0.011	21.944	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	72	VAL	0	0.009	0.010	21.624	0.003	0.003	0.000	0.000	0.000	0.000
62	A	73	PHE	0	-0.008	-0.016	16.249	-0.037	-0.037	0.000	0.000	0.000	0.000
63	A	74	PHE	0	0.015	0.021	14.923	0.050	0.050	0.000	0.000	0.000	0.000
64	A	75	GLU	-1	-0.797	-0.836	11.471	-1.641	-1.641	0.000	0.000	0.000	0.000
65	A	76	LYS	1	0.918	0.948	9.746	1.474	1.474	0.000	0.000	0.000	0.000
66	A	77	PRO	0	0.081	0.035	12.370	-0.133	-0.133	0.000	0.000	0.000	0.000
67	A	78	GLY	0	-0.005	0.014	12.906	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	79	THR	0	-0.032	-0.019	13.578	0.080	0.080	0.000	0.000	0.000	0.000
69	A	80	ALA	0	0.065	0.036	15.122	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	81	SER	0	-0.039	-0.011	15.718	0.010	0.010	0.000	0.000	0.000	0.000
71	A	82	LYS	1	0.928	0.965	10.971	0.368	0.368	0.000	0.000	0.000	0.000
72	A	83	ALA	0	0.053	0.033	7.784	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	84	GLY	0	0.046	0.024	9.564	-0.051	-0.051	0.000	0.000	0.000	0.000
74	A	85	THR	0	-0.086	-0.088	7.483	-0.322	-0.322	0.000	0.000	0.000	0.000
75	A	86	ALA	0	0.070	0.032	6.053	0.278	0.278	0.000	0.000	0.000	0.000
76	A	87	GLY	0	-0.001	0.006	7.867	0.367	0.367	0.000	0.000	0.000	0.000
77	A	88	TRP	0	-0.009	0.012	11.059	0.189	0.189	0.000	0.000	0.000	0.000
78	A	89	TYR	0	-0.024	-0.042	8.981	0.165	0.165	0.000	0.000	0.000	0.000
79	A	90	ASN	0	-0.026	-0.014	10.410	0.181	0.181	0.000	0.000	0.000	0.000
80	A	91	SER	0	0.010	-0.006	13.324	0.131	0.131	0.000	0.000	0.000	0.000
81	A	92	ALA	0	0.001	0.014	15.538	0.079	0.079	0.000	0.000	0.000	0.000
82	A	93	ALA	0	-0.007	0.003	15.628	0.071	0.071	0.000	0.000	0.000	0.000
83	A	94	PHE	0	-0.001	-0.016	17.369	0.052	0.052	0.000	0.000	0.000	0.000
84	A	95	ASP	-1	-0.739	-0.856	19.426	-0.257	-0.257	0.000	0.000	0.000	0.000
85	A	96	LYS	1	0.936	0.980	20.324	0.248	0.248	0.000	0.000	0.000	0.000
86	A	97	HIS	0	-0.086	-0.079	19.676	0.048	0.048	0.000	0.000	0.000	0.000
87	A	98	ALA	0	0.003	0.006	23.238	0.022	0.022	0.000	0.000	0.000	0.000
88	A	99	LYS	1	0.806	0.889	24.970	0.273	0.273	0.000	0.000	0.000	0.000
89	A	100	ALA	0	-0.057	-0.019	26.162	0.018	0.018	0.000	0.000	0.000	0.000
90	A	101	ALA	0	-0.085	-0.036	27.513	0.016	0.016	0.000	0.000	0.000	0.000
91	A	102	GLY	0	-0.020	-0.007	29.252	0.007	0.007	0.000	0.000	0.000	0.000
92	A	103	LEU	0	-0.036	-0.003	27.176	0.004	0.004	0.000	0.000	0.000	0.000
93	A	104	TYR	0	-0.051	-0.050	29.229	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	105	SER	0	-0.050	-0.045	23.771	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	106	LYS	1	0.930	0.968	25.405	0.247	0.247	0.000	0.000	0.000	0.000
96	A	107	SER	0	0.012	0.003	20.783	-0.027	-0.027	0.000	0.000	0.000	0.000
97	A	108	ILE	0	-0.005	0.009	22.322	0.024	0.024	0.000	0.000	0.000	0.000
98	A	109	ASN	0	0.017	-0.003	16.946	-0.099	-0.099	0.000	0.000	0.000	0.000
99	A	110	GLY	0	-0.004	-0.027	20.037	0.045	0.045	0.000	0.000	0.000	0.000
100	A	111	ASP	-1	-0.869	-0.934	20.343	-0.417	-0.417	0.000	0.000	0.000	0.000
101	A	112	ALA	0	0.045	0.026	21.089	0.040	0.040	0.000	0.000	0.000	0.000
102	A	113	PHE	0	0.030	0.010	20.068	0.027	0.027	0.000	0.000	0.000	0.000
103	A	114	SER	0	-0.061	-0.033	24.568	0.040	0.040	0.000	0.000	0.000	0.000
104	A	115	ASP	-1	-0.803	-0.922	26.814	-0.197	-0.197	0.000	0.000	0.000	0.000
105	A	116	ALA	0	-0.036	-0.019	28.129	0.005	0.005	0.000	0.000	0.000	0.000
106	A	117	ALA	0	0.028	0.018	25.403	0.001	0.001	0.000	0.000	0.000	0.000
107	A	118	ARG	1	0.834	0.909	27.325	0.248	0.248	0.000	0.000	0.000	0.000
108	A	119	ALA	0	-0.010	-0.001	30.104	0.008	0.008	0.000	0.000	0.000	0.000
109	A	120	GLN	0	-0.005	-0.006	27.737	0.008	0.008	0.000	0.000	0.000	0.000
110	A	121	VAL	0	0.028	0.008	27.369	0.003	0.003	0.000	0.000	0.000	0.000
111	A	122	ILE	0	0.003	-0.001	29.967	0.010	0.010	0.000	0.000	0.000	0.000
112	A	123	GLU	-1	-0.918	-0.959	33.159	-0.147	-0.147	0.000	0.000	0.000	0.000
113	A	124	LEU	0	-0.007	0.002	28.336	0.006	0.006	0.000	0.000	0.000	0.000
114	A	125	ILE	0	0.008	0.004	31.509	0.006	0.006	0.000	0.000	0.000	0.000
115	A	126	LYS	1	0.882	0.940	33.988	0.149	0.149	0.000	0.000	0.000	0.000
116	A	127	THR	0	-0.067	-0.031	35.187	0.007	0.007	0.000	0.000	0.000	0.000
117	A	128	GLU	-1	-0.898	-0.926	31.354	-0.192	-0.192	0.000	0.000	0.000	0.000
118	A	129	MET	0	-0.054	-0.004	30.133	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	130	GLY	0	-0.010	-0.009	34.597	0.003	0.003	0.000	0.000	0.000	0.000
120	A	131	GLY	0	-0.020	-0.004	37.318	0.007	0.007	0.000	0.000	0.000	0.000
121	A	132	GLN	0	0.001	-0.011	37.048	0.003	0.003	0.000	0.000	0.000	0.000
122	A	133	VAL	0	-0.026	-0.020	31.397	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	134	ASP	-1	-0.758	-0.890	33.661	-0.170	-0.170	0.000	0.000	0.000	0.000
124	A	135	LEU	0	-0.030	0.001	28.534	0.002	0.002	0.000	0.000	0.000	0.000
125	A	136	VAL	0	0.005	0.004	28.270	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	137	VAL	0	0.000	0.001	23.053	0.009	0.009	0.000	0.000	0.000	0.000
127	A	138	TYR	0	-0.049	-0.049	23.896	-0.022	-0.022	0.000	0.000	0.000	0.000
128	A	139	SER	0	0.001	-0.018	18.722	0.024	0.024	0.000	0.000	0.000	0.000
129	A	140	LEU	0	-0.034	-0.018	16.258	0.023	0.023	0.000	0.000	0.000	0.000
130	A	141	ALA	0	0.044	0.033	17.921	-0.061	-0.061	0.000	0.000	0.000	0.000
131	A	142	SER	0	0.015	-0.003	15.932	-0.061	-0.061	0.000	0.000	0.000	0.000
132	A	143	PRO	0	0.029	0.015	14.100	0.062	0.062	0.000	0.000	0.000	0.000
133	A	144	VAL	0	-0.035	-0.036	16.700	0.061	0.061	0.000	0.000	0.000	0.000
134	A	145	ARG	1	0.911	0.961	19.141	0.216	0.216	0.000	0.000	0.000	0.000
135	A	146	LYS	1	0.945	0.984	22.491	0.250	0.250	0.000	0.000	0.000	0.000
136	A	147	LEU	0	-0.015	-0.013	24.801	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	148	PRO	0	0.025	0.014	28.112	0.008	0.008	0.000	0.000	0.000	0.000
138	A	149	GLY	0	0.022	0.018	30.498	0.009	0.009	0.000	0.000	0.000	0.000
139	A	150	SER	0	-0.016	-0.011	31.768	0.001	0.001	0.000	0.000	0.000	0.000
140	A	151	GLY	0	-0.016	-0.004	28.873	0.006	0.006	0.000	0.000	0.000	0.000
141	A	152	GLU	-1	-0.907	-0.957	27.869	-0.145	-0.145	0.000	0.000	0.000	0.000
142	A	153	VAL	0	-0.045	-0.027	21.904	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	154	LYS	1	0.888	0.966	24.261	0.169	0.169	0.000	0.000	0.000	0.000
144	A	155	ARG	1	0.949	0.960	17.894	0.225	0.225	0.000	0.000	0.000	0.000
145	A	156	SER	0	0.005	0.013	18.798	0.015	0.015	0.000	0.000	0.000	0.000
146	A	157	ALA	0	0.002	-0.006	19.312	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	158	LEU	0	-0.021	0.000	16.189	0.000	0.000	0.000	0.000	0.000	0.000
148	A	159	LYS	1	0.854	0.912	19.405	0.123	0.123	0.000	0.000	0.000	0.000
149	A	160	PRO	0	0.032	0.033	22.252	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	161	ILE	0	-0.014	-0.023	25.407	0.002	0.002	0.000	0.000	0.000	0.000
151	A	162	GLY	0	-0.016	-0.002	28.849	0.002	0.002	0.000	0.000	0.000	0.000
152	A	163	GLN	0	-0.010	-0.005	28.865	0.011	0.011	0.000	0.000	0.000	0.000
153	A	164	THR	0	0.016	0.002	25.268	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	165	TYR	0	-0.062	-0.038	20.297	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	166	THR	0	0.005	-0.024	23.075	0.006	0.006	0.000	0.000	0.000	0.000
156	A	167	ALA	0	-0.020	-0.003	21.060	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	168	THR	0	0.003	0.009	20.376	0.008	0.008	0.000	0.000	0.000	0.000
158	A	169	ALA	0	-0.009	-0.020	15.914	-0.033	-0.033	0.000	0.000	0.000	0.000
159	A	170	ILE	0	0.027	0.023	12.186	0.025	0.025	0.000	0.000	0.000	0.000
160	A	171	ASP	-1	-0.860	-0.924	11.636	0.475	0.475	0.000	0.000	0.000	0.000
161	A	172	THR	0	-0.005	-0.027	7.499	0.143	0.143	0.000	0.000	0.000	0.000
162	A	173	ASN	0	-0.065	-0.023	7.360	0.485	0.485	0.000	0.000	0.000	0.000
163	A	174	LYS	1	0.879	0.933	9.319	-0.523	-0.523	0.000	0.000	0.000	0.000
164	A	175	ASP	-1	-0.775	-0.825	11.446	0.414	0.414	0.000	0.000	0.000	0.000
165	A	176	THR	0	-0.002	-0.001	13.504	-0.024	-0.024	0.000	0.000	0.000	0.000
166	A	177	ILE	0	0.016	0.014	15.705	-0.022	-0.022	0.000	0.000	0.000	0.000
167	A	178	ILE	0	-0.057	-0.024	15.324	0.020	0.020	0.000	0.000	0.000	0.000
168	A	179	GLN	0	0.032	0.011	19.076	-0.027	-0.027	0.000	0.000	0.000	0.000
169	A	180	ALA	0	-0.003	0.000	17.356	0.021	0.021	0.000	0.000	0.000	0.000
170	A	181	SER	0	0.028	0.003	19.399	-0.022	-0.022	0.000	0.000	0.000	0.000
171	A	182	ILE	0	-0.070	-0.018	18.288	0.005	0.005	0.000	0.000	0.000	0.000
172	A	183	GLU	-1	-0.855	-0.931	21.574	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	184	PRO	0	-0.013	-0.013	23.829	-0.019	-0.019	0.000	0.000	0.000	0.000
174	A	185	ALA	0	-0.031	-0.011	25.195	0.003	0.003	0.000	0.000	0.000	0.000
175	A	186	SER	0	-0.012	-0.002	26.368	0.008	0.008	0.000	0.000	0.000	0.000
176	A	187	ALA	0	0.050	-0.003	28.704	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	188	GLN	0	-0.004	0.001	28.513	0.002	0.002	0.000	0.000	0.000	0.000
178	A	189	GLU	-1	-0.757	-0.864	23.340	-0.128	-0.128	0.000	0.000	0.000	0.000
179	A	190	ILE	0	-0.025	0.001	25.621	-0.020	-0.020	0.000	0.000	0.000	0.000
180	A	191	GLU	-1	-0.921	-0.960	27.701	-0.129	-0.129	0.000	0.000	0.000	0.000
181	A	192	ASP	-1	-0.824	-0.921	25.087	-0.167	-0.167	0.000	0.000	0.000	0.000
182	A	193	THR	0	-0.032	-0.043	22.530	-0.031	-0.031	0.000	0.000	0.000	0.000
183	A	194	ILE	0	-0.033	-0.011	24.366	-0.021	-0.021	0.000	0.000	0.000	0.000
184	A	195	THR	0	-0.068	-0.022	26.747	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	196	VAL	0	-0.072	-0.023	20.316	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	197	MET	0	-0.044	-0.021	18.581	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	198	GLY	0	0.009	0.019	23.075	0.002	0.002	0.000	0.000	0.000	0.000
188	A	199	GLY	0	-0.016	-0.025	26.166	-0.020	-0.020	0.000	0.000	0.000	0.000
189	A	200	GLN	0	0.038	0.022	28.802	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	201	ASP	-1	-0.751	-0.866	25.556	-0.292	-0.292	0.000	0.000	0.000	0.000
191	A	202	TRP	0	0.012	0.005	27.258	0.001	0.001	0.000	0.000	0.000	0.000
192	A	203	GLU	-1	-0.796	-0.905	28.518	-0.154	-0.154	0.000	0.000	0.000	0.000
193	A	204	LEU	0	-0.010	0.006	29.718	0.007	0.007	0.000	0.000	0.000	0.000
194	A	205	TRP	0	-0.036	-0.023	25.711	0.012	0.012	0.000	0.000	0.000	0.000
195	A	206	ILE	0	-0.006	-0.001	30.876	0.007	0.007	0.000	0.000	0.000	0.000
196	A	207	ASP	-1	-0.795	-0.882	33.574	-0.149	-0.149	0.000	0.000	0.000	0.000
197	A	208	ALA	0	-0.047	-0.019	33.207	0.009	0.009	0.000	0.000	0.000	0.000
198	A	209	LEU	0	-0.021	-0.018	30.891	0.005	0.005	0.000	0.000	0.000	0.000
199	A	210	GLU	-1	-0.820	-0.896	35.251	-0.127	-0.127	0.000	0.000	0.000	0.000
200	A	211	GLY	0	-0.019	-0.004	38.443	0.008	0.008	0.000	0.000	0.000	0.000
201	A	212	ALA	0	-0.071	-0.032	37.300	0.006	0.006	0.000	0.000	0.000	0.000
202	A	213	GLY	0	-0.019	-0.014	39.374	0.003	0.003	0.000	0.000	0.000	0.000
203	A	214	VAL	0	-0.030	-0.009	35.087	0.002	0.002	0.000	0.000	0.000	0.000
204	A	215	LEU	0	-0.044	-0.021	34.233	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	216	ALA	0	0.014	0.014	37.258	0.008	0.008	0.000	0.000	0.000	0.000
206	A	217	ASP	-1	-0.875	-0.939	39.234	-0.113	-0.113	0.000	0.000	0.000	0.000
207	A	218	GLY	0	-0.053	-0.030	40.180	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	219	ALA	0	-0.063	-0.015	35.463	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	220	ARG	1	0.937	0.960	33.605	0.163	0.163	0.000	0.000	0.000	0.000
210	A	221	SER	0	-0.032	-0.013	29.522	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	222	VAL	0	-0.001	-0.005	26.336	0.012	0.012	0.000	0.000	0.000	0.000
212	A	223	ALA	0	0.024	0.028	25.479	-0.021	-0.021	0.000	0.000	0.000	0.000
213	A	224	PHE	0	-0.003	-0.007	20.268	0.013	0.013	0.000	0.000	0.000	0.000
214	A	225	SER	0	-0.004	-0.009	22.581	-0.017	-0.017	0.000	0.000	0.000	0.000
215	A	226	TYR	0	-0.072	-0.056	19.712	-0.017	-0.017	0.000	0.000	0.000	0.000
216	A	227	ILE	0	0.003	0.012	22.561	0.009	0.009	0.000	0.000	0.000	0.000
217	A	228	GLY	0	0.019	0.015	22.285	0.002	0.002	0.000	0.000	0.000	0.000
218	A	229	THR	0	0.008	-0.010	21.861	0.025	0.025	0.000	0.000	0.000	0.000
219	A	230	GLU	-1	-0.840	-0.933	24.449	-0.085	-0.085	0.000	0.000	0.000	0.000
220	A	231	ILE	0	0.009	0.014	22.070	0.001	0.001	0.000	0.000	0.000	0.000
221	A	232	THR	0	0.001	0.002	19.444	0.009	0.009	0.000	0.000	0.000	0.000
222	A	233	TRP	0	0.078	0.047	22.724	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	234	PRO	0	-0.046	-0.025	24.888	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	235	ILE	0	-0.014	-0.015	18.785	0.002	0.002	0.000	0.000	0.000	0.000
225	A	236	TYR	0	0.029	-0.005	15.420	-0.020	-0.020	0.000	0.000	0.000	0.000
226	A	237	TRP	0	-0.029	0.014	22.207	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	238	HIS	0	-0.004	-0.005	25.886	0.000	0.000	0.000	0.000	0.000	0.000
228	A	239	GLY	0	0.050	0.014	25.438	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	240	ALA	0	-0.022	-0.017	23.800	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	241	LEU	0	0.024	0.010	19.636	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	242	GLY	0	0.083	0.048	23.549	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	243	LYS	1	0.895	0.942	26.591	0.126	0.126	0.000	0.000	0.000	0.000
233	A	244	ALA	0	0.029	0.016	24.695	0.005	0.005	0.000	0.000	0.000	0.000
234	A	245	LYS	1	0.935	0.965	21.560	0.319	0.319	0.000	0.000	0.000	0.000
235	A	246	VAL	0	0.004	0.016	27.132	0.007	0.007	0.000	0.000	0.000	0.000
236	A	247	ASP	-1	-0.898	-0.950	29.251	-0.175	-0.175	0.000	0.000	0.000	0.000
237	A	248	LEU	0	0.016	0.019	25.171	0.005	0.005	0.000	0.000	0.000	0.000
238	A	249	ASP	-1	-0.788	-0.911	29.059	-0.194	-0.194	0.000	0.000	0.000	0.000
239	A	250	ARG	1	0.866	0.939	31.444	0.149	0.149	0.000	0.000	0.000	0.000
240	A	251	THR	0	-0.037	-0.032	31.230	0.010	0.010	0.000	0.000	0.000	0.000
241	A	252	ALA	0	0.041	0.026	31.257	0.004	0.004	0.000	0.000	0.000	0.000
242	A	253	GLN	0	-0.044	-0.021	33.095	0.012	0.012	0.000	0.000	0.000	0.000
243	A	254	ARG	1	0.809	0.903	34.168	0.160	0.160	0.000	0.000	0.000	0.000
244	A	255	LEU	0	0.034	0.003	32.195	0.007	0.007	0.000	0.000	0.000	0.000
245	A	256	ASN	0	0.001	0.020	36.334	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	257	ALA	0	-0.004	-0.005	37.562	0.006	0.006	0.000	0.000	0.000	0.000
247	A	258	ARG	1	0.674	0.796	37.491	0.152	0.152	0.000	0.000	0.000	0.000
248	A	259	LEU	0	0.047	0.016	34.814	0.004	0.004	0.000	0.000	0.000	0.000
249	A	260	ALA	0	0.014	0.024	39.399	0.003	0.003	0.000	0.000	0.000	0.000
250	A	261	LYS	1	0.810	0.911	41.850	0.112	0.112	0.000	0.000	0.000	0.000
251	A	262	HIS	0	0.030	0.022	41.808	0.007	0.007	0.000	0.000	0.000	0.000
252	A	263	GLY	0	0.020	0.016	42.794	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	264	GLY	0	0.025	0.020	38.752	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	265	GLY	0	-0.062	-0.042	37.066	0.007	0.007	0.000	0.000	0.000	0.000
255	A	266	ALA	0	-0.046	-0.025	32.884	-0.010	-0.010	0.000	0.000	0.000	0.000
256	A	267	ASN	0	-0.032	-0.014	31.489	0.009	0.009	0.000	0.000	0.000	0.000
257	A	268	VAL	0	0.030	0.027	26.945	-0.015	-0.015	0.000	0.000	0.000	0.000
258	A	269	ALA	0	-0.001	0.000	25.946	0.017	0.017	0.000	0.000	0.000	0.000
259	A	270	VAL	0	-0.032	-0.018	25.059	-0.029	-0.029	0.000	0.000	0.000	0.000
260	A	271	LEU	0	-0.010	-0.001	20.636	0.012	0.012	0.000	0.000	0.000	0.000
261	A	272	LYS	1	0.881	0.939	19.265	0.295	0.295	0.000	0.000	0.000	0.000
262	A	273	SER	0	-0.059	-0.052	18.136	-0.055	-0.055	0.000	0.000	0.000	0.000
263	A	274	VAL	0	-0.022	-0.003	14.584	0.034	0.034	0.000	0.000	0.000	0.000
264	A	275	VAL	0	0.014	0.008	9.401	-0.053	-0.053	0.000	0.000	0.000	0.000
265	A	276	THR	0	-0.003	0.000	10.267	-0.081	-0.081	0.000	0.000	0.000	0.000
266	A	277	GLN	0	0.059	0.005	5.510	-0.540	-0.540	0.000	0.000	0.000	0.000
267	A	278	ALA	0	-0.011	0.003	7.807	0.093	0.093	0.000	0.000	0.000	0.000
268	A	279	SER	0	-0.022	-0.016	10.376	0.160	0.160	0.000	0.000	0.000	0.000
269	A	280	ALA	0	0.048	0.027	6.961	0.144	0.144	0.000	0.000	0.000	0.000
270	A	281	ALA	0	-0.032	-0.006	8.472	0.185	0.185	0.000	0.000	0.000	0.000
271	A	282	ILE	0	-0.032	-0.015	9.525	0.176	0.176	0.000	0.000	0.000	0.000
272	A	283	PRO	0	0.053	0.019	12.646	-0.030	-0.030	0.000	0.000	0.000	0.000
273	A	284	VAL	0	0.046	0.019	13.632	0.006	0.006	0.000	0.000	0.000	0.000
274	A	285	MET	0	-0.015	0.001	13.741	0.029	0.029	0.000	0.000	0.000	0.000
275	A	286	PRO	0	-0.022	-0.004	10.513	0.001	0.001	0.000	0.000	0.000	0.000
276	A	287	LEU	0	0.013	0.030	13.003	0.032	0.032	0.000	0.000	0.000	0.000
277	A	288	TYR	0	0.010	-0.026	16.385	0.021	0.021	0.000	0.000	0.000	0.000
278	A	289	ILE	0	-0.007	-0.005	13.537	0.011	0.011	0.000	0.000	0.000	0.000
279	A	290	SER	0	0.020	-0.001	14.460	0.018	0.018	0.000	0.000	0.000	0.000
280	A	291	MET	0	-0.017	0.006	16.685	0.024	0.024	0.000	0.000	0.000	0.000
281	A	292	VAL	0	0.027	0.003	19.417	0.012	0.012	0.000	0.000	0.000	0.000
282	A	293	TYR	0	-0.010	-0.007	14.593	-0.021	-0.021	0.000	0.000	0.000	0.000
283	A	294	LYS	1	0.928	0.978	19.613	0.003	0.003	0.000	0.000	0.000	0.000
284	A	295	ILE	0	-0.018	-0.002	21.634	0.009	0.009	0.000	0.000	0.000	0.000
285	A	296	MET	0	-0.039	-0.012	22.787	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	297	LYS	1	0.823	0.900	17.079	0.118	0.118	0.000	0.000	0.000	0.000
287	A	298	GLU	-1	-0.933	-0.946	23.892	-0.019	-0.019	0.000	0.000	0.000	0.000
288	A	299	LYS	1	0.869	0.938	26.964	0.068	0.068	0.000	0.000	0.000	0.000
289	A	300	GLY	0	0.001	0.013	27.398	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	301	LEU	0	-0.041	-0.022	26.672	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	302	HIS	0	-0.028	-0.011	17.767	0.003	0.003	0.000	0.000	0.000	0.000
292	A	303	GLU	-1	-0.755	-0.857	21.363	-0.205	-0.205	0.000	0.000	0.000	0.000
293	A	304	GLY	0	0.036	0.021	17.671	-0.023	-0.023	0.000	0.000	0.000	0.000
294	A	305	THR	0	-0.007	-0.024	14.903	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	306	ILE	0	-0.006	0.001	17.906	0.009	0.009	0.000	0.000	0.000	0.000
296	A	307	GLU	-1	-0.857	-0.922	20.347	-0.231	-0.231	0.000	0.000	0.000	0.000
297	A	308	GLN	0	-0.016	-0.014	20.601	0.000	0.000	0.000	0.000	0.000	0.000
298	A	309	LEU	0	-0.019	-0.012	20.533	0.015	0.015	0.000	0.000	0.000	0.000
299	A	310	ASP	-1	-0.702	-0.837	23.585	-0.205	-0.205	0.000	0.000	0.000	0.000
300	A	311	ARG	1	0.769	0.867	25.925	0.201	0.201	0.000	0.000	0.000	0.000
301	A	312	LEU	0	-0.008	0.000	25.551	0.012	0.012	0.000	0.000	0.000	0.000
302	A	313	PHE	0	0.010	-0.017	25.702	0.011	0.011	0.000	0.000	0.000	0.000
303	A	314	ARG	1	0.764	0.880	28.304	0.187	0.187	0.000	0.000	0.000	0.000
304	A	315	GLU	-1	-0.904	-0.945	31.050	-0.119	-0.119	0.000	0.000	0.000	0.000
305	A	316	ARG	1	0.805	0.909	30.567	0.165	0.165	0.000	0.000	0.000	0.000
306	A	317	LEU	0	-0.016	-0.014	28.975	0.007	0.007	0.000	0.000	0.000	0.000
307	A	318	TYR	0	0.027	0.016	30.838	0.008	0.008	0.000	0.000	0.000	0.000
308	A	319	ARG	1	0.868	0.943	34.884	0.120	0.120	0.000	0.000	0.000	0.000
309	A	320	GLN	0	0.040	0.007	36.767	0.002	0.002	0.000	0.000	0.000	0.000
310	A	321	ASP	-1	-0.874	-0.918	39.085	-0.100	-0.100	0.000	0.000	0.000	0.000
311	A	322	GLY	0	0.002	-0.011	40.564	0.004	0.004	0.000	0.000	0.000	0.000
312	A	323	GLN	0	-0.078	-0.023	40.775	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	324	PRO	0	-0.008	-0.016	39.258	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	325	ALA	0	-0.008	0.003	34.289	0.001	0.001	0.000	0.000	0.000	0.000
315	A	326	GLU	-1	-0.931	-0.951	35.827	-0.111	-0.111	0.000	0.000	0.000	0.000
316	A	327	VAL	0	-0.089	-0.044	34.507	-0.012	-0.012	0.000	0.000	0.000	0.000
317	A	328	ASP	-1	-0.728	-0.835	32.551	-0.148	-0.148	0.000	0.000	0.000	0.000
318	A	329	GLU	-1	-0.917	-0.973	35.602	-0.097	-0.097	0.000	0.000	0.000	0.000
319	A	330	GLN	0	-0.111	-0.054	32.807	0.006	0.006	0.000	0.000	0.000	0.000
320	A	331	ASN	0	0.001	0.000	34.992	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	332	ARG	1	0.791	0.881	29.661	0.157	0.157	0.000	0.000	0.000	0.000
322	A	333	LEU	0	0.029	0.012	29.586	0.008	0.008	0.000	0.000	0.000	0.000
323	A	334	ARG	1	0.779	0.866	28.286	0.161	0.161	0.000	0.000	0.000	0.000
324	A	335	LEU	0	0.023	0.007	25.294	0.011	0.011	0.000	0.000	0.000	0.000
325	A	336	ASP	-1	-0.799	-0.877	24.653	-0.209	-0.209	0.000	0.000	0.000	0.000
326	A	337	ASP	-1	-0.775	-0.898	26.040	-0.151	-0.151	0.000	0.000	0.000	0.000
327	A	338	TRP	0	-0.006	-0.018	26.792	0.011	0.011	0.000	0.000	0.000	0.000
328	A	339	GLU	-1	-0.725	-0.814	22.209	-0.240	-0.240	0.000	0.000	0.000	0.000
329	A	340	LEU	0	-0.053	-0.034	26.103	0.011	0.011	0.000	0.000	0.000	0.000
330	A	341	ARG	1	0.867	0.950	28.632	0.100	0.100	0.000	0.000	0.000	0.000
331	A	342	ASP	-1	-0.829	-0.917	30.610	-0.081	-0.081	0.000	0.000	0.000	0.000
332	A	343	ASP	-1	-0.849	-0.923	31.859	-0.077	-0.077	0.000	0.000	0.000	0.000
333	A	344	VAL	0	-0.040	-0.017	25.869	0.006	0.006	0.000	0.000	0.000	0.000
334	A	345	GLN	0	0.011	-0.002	24.839	0.006	0.006	0.000	0.000	0.000	0.000
335	A	346	ASP	-1	-0.857	-0.932	28.536	-0.057	-0.057	0.000	0.000	0.000	0.000
336	A	347	ALA	0	-0.070	-0.031	28.399	0.009	0.009	0.000	0.000	0.000	0.000
337	A	348	CYS	0	-0.046	-0.025	24.580	0.003	0.003	0.000	0.000	0.000	0.000
338	A	349	LYS	1	0.890	0.941	26.316	0.094	0.094	0.000	0.000	0.000	0.000
339	A	350	ALA	0	-0.019	0.000	28.774	0.009	0.009	0.000	0.000	0.000	0.000
340	A	351	LEU	0	-0.003	-0.012	24.992	0.010	0.010	0.000	0.000	0.000	0.000
341	A	352	TRP	0	-0.004	-0.002	19.712	0.006	0.006	0.000	0.000	0.000	0.000
342	A	353	PRO	0	-0.026	-0.025	24.922	0.009	0.009	0.000	0.000	0.000	0.000
343	A	354	GLN	0	-0.051	-0.018	26.898	0.016	0.016	0.000	0.000	0.000	0.000
344	A	355	VAL	0	-0.046	0.004	20.471	0.012	0.012	0.000	0.000	0.000	0.000
345	A	356	THR	0	0.013	-0.001	22.776	0.008	0.008	0.000	0.000	0.000	0.000
346	A	357	THR	0	0.049	-0.003	18.699	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	358	GLU	-1	-0.937	-0.967	20.430	0.163	0.163	0.000	0.000	0.000	0.000
348	A	359	ASN	0	0.010	0.019	22.928	0.000	0.000	0.000	0.000	0.000	0.000
349	A	360	LEU	0	0.038	0.029	15.294	-0.018	-0.018	0.000	0.000	0.000	0.000
350	A	361	PHE	0	-0.025	-0.027	14.088	-0.026	-0.026	0.000	0.000	0.000	0.000
351	A	362	GLU	-1	-0.878	-0.931	19.097	0.116	0.116	0.000	0.000	0.000	0.000
352	A	363	LEU	0	-0.065	-0.040	22.288	-0.018	-0.018	0.000	0.000	0.000	0.000
353	A	364	THR	0	-0.081	-0.040	18.311	-0.029	-0.029	0.000	0.000	0.000	0.000
354	A	365	ASP	-1	-0.789	-0.899	17.200	-0.047	-0.047	0.000	0.000	0.000	0.000
355	A	366	TYR	0	-0.021	-0.034	11.122	-0.069	-0.069	0.000	0.000	0.000	0.000
356	A	367	ALA	0	0.020	0.005	12.900	0.001	0.001	0.000	0.000	0.000	0.000
357	A	368	GLY	0	0.034	0.024	12.624	0.019	0.019	0.000	0.000	0.000	0.000
358	A	369	TYR	0	0.005	0.004	8.369	-0.076	-0.076	0.000	0.000	0.000	0.000
359	A	370	LYS	1	0.838	0.894	8.411	-0.655	-0.655	0.000	0.000	0.000	0.000
360	A	371	HIS	0	-0.043	-0.009	7.686	-0.045	-0.045	0.000	0.000	0.000	0.000
361	A	372	GLU	-1	-0.879	-0.967	9.019	-0.329	-0.329	0.000	0.000	0.000	0.000
362	A	373	PHE	0	-0.039	-0.021	2.460	-1.442	-0.249	0.499	-0.525	-1.168	0.002
363	A	374	LEU	0	-0.005	-0.014	3.070	-1.107	-0.461	0.171	-0.150	-0.668	-0.001
364	A	375	LYS	1	0.923	0.988	5.294	0.424	0.504	-0.001	-0.003	-0.075	0.000
365	A	376	LEU	0	-0.080	-0.026	5.666	-0.123	-0.123	0.000	0.000	0.000	0.000
366	A	377	PHE	0	-0.050	-0.035	2.708	-5.286	-3.301	4.157	-1.677	-4.465	-0.014
367	A	378	GLY	0	0.019	0.012	4.906	-0.013	0.058	-0.001	-0.010	-0.060	0.000
368	A	379	PHE	0	-0.019	-0.006	3.159	-0.416	0.428	0.358	-0.305	-0.898	-0.002
369	A	380	GLY	0	0.027	0.007	7.198	-0.184	-0.184	0.000	0.000	0.000	0.000
370	A	381	ARG	1	0.743	0.853	9.920	0.033	0.033	0.000	0.000	0.000	0.000
371	A	382	THR	0	0.007	-0.007	12.803	0.051	0.051	0.000	0.000	0.000	0.000
372	A	383	ASP	-1	-0.811	-0.877	15.936	-0.044	-0.044	0.000	0.000	0.000	0.000
373	A	384	VAL	0	-0.046	-0.039	12.474	-0.056	-0.056	0.000	0.000	0.000	0.000
374	A	385	ASP	-1	-0.837	-0.911	15.040	0.240	0.240	0.000	0.000	0.000	0.000
375	A	386	TYR	0	-0.126	-0.098	9.359	0.023	0.023	0.000	0.000	0.000	0.000
376	A	387	ASP	-1	-0.912	-0.940	13.127	0.435	0.435	0.000	0.000	0.000	0.000
377	A	388	ALA	0	-0.090	-0.025	15.871	-0.023	-0.023	0.000	0.000	0.000	0.000
378	A	389	ASP	-1	-0.921	-0.957	15.110	0.118	0.118	0.000	0.000	0.000	0.000
379	A	390	VAL	0	-0.057	-0.036	10.805	-0.049	-0.049	0.000	0.000	0.000	0.000
380	A	391	ALA	0	0.002	0.008	14.084	0.004	0.004	0.000	0.000	0.000	0.000
381	A	392	THR	0	-0.021	-0.043	10.941	-0.040	-0.040	0.000	0.000	0.000	0.000
382	A	393	ASP	-1	-0.942	-0.946	13.464	-0.324	-0.324	0.000	0.000	0.000	0.000
383	A	394	VAL	0	0.031	0.022	14.774	0.030	0.030	0.000	0.000	0.000	0.000
384	A	395	ALA	0	-0.006	-0.005	17.089	-0.047	-0.047	0.000	0.000	0.000	0.000
385	A	396	PHE	0	-0.013	-0.023	16.773	0.010	0.010	0.000	0.000	0.000	0.000
386	A	397	ASP	-1	-0.824	-0.881	21.222	-0.243	-0.243	0.000	0.000	0.000	0.000
387	A	398	CYS	0	-0.075	-0.037	20.314	-0.026	-0.026	0.000	0.000	0.000	0.000
388	A	399	ILE	0	-0.003	0.011	22.570	0.013	0.013	0.000	0.000	0.000	0.000
389	A	400	GLU	-1	-0.833	-0.917	19.830	-0.502	-0.502	0.000	0.000	0.000	0.000
390	A	401	LEU	0	-0.058	-0.023	23.120	0.028	0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:CYS)