FMO DATABASE

FMODB ID: YZ1G2

Calculation Name: 3I4E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3I4E

Chain ID: A

ChEMBL ID:

UniProt ID: Q63SY3

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	412
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6894640.746701
FMO2-HF: Nuclear repulsion	6735658.454941
FMO2-HF: Total energy	-158982.29176
FMO2-MP2: Total energy	-159446.683741

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:1:MET)

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

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.
-20.99	-14.452	13.162	-7.374	-12.325	-0.034

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.031

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	3	ARG	1	0.989	0.978	3.867	-0.068	2.397	-0.008	-1.223	-1.234	0.006
4	A	4	GLN	0	0.069	0.039	6.405	0.444	0.444	0.000	0.000	0.000	0.000
5	A	5	GLN	0	0.042	0.022	2.541	-4.694	-5.131	8.582	-3.008	-5.137	-0.012
6	A	6	GLN	0	0.020	-0.001	2.480	-3.013	-1.021	2.730	-1.400	-3.322	-0.002
7	A	7	ALA	0	0.003	0.013	4.243	-1.745	-1.964	0.035	0.293	-0.109	0.001
8	A	8	GLN	0	-0.022	-0.020	6.036	-0.552	-0.552	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.913	-0.958	2.715	-12.007	-9.295	1.824	-2.035	-2.500	-0.027
10	A	10	LEU	0	-0.011	0.001	5.079	-0.246	-0.221	-0.001	-0.001	-0.023	0.000
11	A	11	GLN	0	-0.055	-0.044	7.948	-0.066	-0.066	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.903	0.950	6.621	1.182	1.182	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.053	-0.032	8.919	-0.224	-0.224	0.000	0.000	0.000	0.000
14	A	14	TRP	0	-0.046	-0.052	10.546	0.069	0.069	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.869	-0.913	12.725	0.034	0.034	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.063	-0.032	12.164	0.018	0.018	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.848	-0.907	13.460	-0.375	-0.375	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.009	-0.010	15.322	0.040	0.040	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.724	0.844	16.759	0.208	0.208	0.000	0.000	0.000	0.000
20	A	20	TRP	0	0.012	-0.005	13.834	0.048	0.048	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.989	1.001	18.587	0.115	0.115	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.016	-0.007	21.190	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.076	-0.020	20.086	0.007	0.007	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.903	0.953	20.079	0.004	0.004	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.808	0.876	15.959	0.101	0.101	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.040	-0.026	20.468	0.008	0.008	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.025	-0.004	16.193	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.023	-0.011	14.900	0.012	0.012	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.075	0.027	10.120	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.884	-0.953	10.732	0.603	0.603	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.805	-0.873	11.811	0.119	0.119	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.016	0.018	11.048	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.020	-0.009	6.878	-0.058	-0.058	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.765	0.871	9.347	-0.204	-0.204	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.031	-0.023	12.268	-0.047	-0.047	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.855	0.932	5.739	-0.149	-0.149	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.039	0.043	11.231	-0.047	-0.047	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.053	-0.044	8.643	0.036	0.036	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.000	-0.006	7.663	-0.147	-0.147	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.005	0.016	8.343	0.088	0.088	0.000	0.000	0.000	0.000
41	A	41	GLN	0	0.007	0.001	9.989	-0.037	-0.037	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.793	-0.894	11.935	-0.534	-0.534	0.000	0.000	0.000	0.000
43	A	43	HIS	0	0.026	0.016	14.264	0.046	0.046	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.031	-0.024	17.531	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.020	0.016	18.573	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.062	0.044	19.808	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.794	0.900	11.147	0.570	0.570	0.000	0.000	0.000	0.000
48	A	48	ARG	1	1.000	0.993	16.284	0.318	0.318	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.031	0.028	20.099	0.013	0.013	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.019	-0.002	19.538	0.015	0.015	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.917	-0.961	15.899	-0.348	-0.348	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.794	0.882	20.244	0.161	0.161	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.000	-0.004	23.849	0.013	0.013	0.000	0.000	0.000	0.000
54	A	54	TRP	0	0.034	0.013	21.127	0.016	0.016	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.016	-0.013	22.601	0.008	0.008	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.004	0.006	24.799	0.011	0.011	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.015	-0.017	26.947	0.010	0.010	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.059	-0.045	24.776	0.015	0.015	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.084	-0.040	26.358	0.006	0.006	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.836	-0.896	30.217	-0.081	-0.081	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.043	-0.029	32.948	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.039	-0.019	34.492	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.014	0.024	30.698	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.056	-0.046	34.140	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.032	0.030	34.645	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.010	-0.008	36.804	0.005	0.005	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.037	0.029	37.611	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.028	-0.002	36.303	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.006	-0.012	37.664	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	THR	0	0.011	0.001	38.645	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.065	0.023	36.076	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.014	-0.002	36.969	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	GLN	0	0.038	0.023	39.791	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.022	0.015	34.647	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	MET	0	-0.034	-0.016	36.606	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.021	-0.024	37.525	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.023	-0.019	37.348	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.013	0.005	33.487	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.799	0.900	36.480	0.064	0.064	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.022	0.001	39.508	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.012	0.015	38.321	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.091	-0.038	36.692	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.905	0.929	31.914	0.081	0.081	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.019	-0.013	30.870	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.001	0.010	31.614	0.007	0.007	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.022	-0.032	32.083	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.017	0.001	32.425	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.006	0.007	34.281	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.041	-0.001	36.624	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	TRP	0	0.027	0.019	37.303	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.015	-0.025	39.414	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.016	0.008	36.069	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.015	-0.010	39.477	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.024	0.021	41.788	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.907	-0.970	43.230	-0.042	-0.042	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.043	-0.019	39.391	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.066	-0.051	38.322	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.050	-0.042	35.546	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.029	-0.015	38.341	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	GLY	0	-0.035	-0.002	41.309	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.904	-0.950	43.734	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.039	0.007	44.764	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.009	-0.011	42.692	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.005	0.000	45.515	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.855	-0.945	41.639	-0.039	-0.039	0.000	0.000	0.000	0.000
106	A	106	GLN	0	-0.083	-0.052	42.484	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.014	-0.030	37.495	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.050	-0.016	39.055	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.039	-0.017	36.014	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.025	0.004	36.020	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.081	0.047	31.941	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	ASN	0	0.012	0.005	30.564	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.005	-0.014	31.523	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.035	0.028	32.001	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.030	0.010	27.852	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.005	0.001	29.795	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.013	0.002	32.092	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.004	0.001	27.339	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.928	0.971	26.354	0.117	0.117	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.903	0.951	29.716	0.064	0.064	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.030	0.015	31.632	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	ASN	0	0.018	0.004	26.360	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.038	0.005	29.674	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	124	THR	0	0.006	0.001	31.367	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.012	0.000	30.345	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.012	-0.023	28.536	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.898	0.953	30.616	0.081	0.081	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.004	0.000	34.085	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.796	-0.887	29.950	-0.108	-0.108	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.000	0.001	29.896	0.006	0.006	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.038	0.000	33.467	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	GLN	0	0.027	0.029	33.398	0.008	0.008	0.000	0.000	0.000	0.000
133	A	133	TRP	0	0.008	0.005	30.795	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.092	-0.059	34.536	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.847	-0.898	37.184	-0.058	-0.058	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.020	-0.002	37.014	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.793	0.896	36.854	0.072	0.072	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.050	-0.046	33.393	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.034	-0.019	29.206	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.004	-0.013	32.020	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.832	-0.891	34.556	-0.068	-0.068	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.886	-0.951	37.704	-0.063	-0.063	0.000	0.000	0.000	0.000
143	A	143	GLY	0	-0.004	-0.005	39.922	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.105	-0.049	31.379	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.019	-0.006	34.780	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.799	-0.881	28.680	-0.135	-0.135	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.027	-0.002	31.460	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	PHE	0	-0.037	0.002	26.323	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.048	0.031	27.360	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.025	-0.016	26.173	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.005	0.007	27.199	0.011	0.011	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.016	-0.011	27.490	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.001	-0.014	28.965	0.006	0.006	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.782	-0.894	30.263	-0.057	-0.057	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.013	-0.002	29.429	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.706	-0.822	31.546	-0.042	-0.042	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.003	0.016	33.282	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	GLY	0	-0.018	-0.022	30.697	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	PHE	0	-0.012	-0.008	30.939	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.033	0.016	33.037	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.011	0.012	31.165	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.025	-0.014	26.268	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.035	0.015	24.080	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	164	ASN	0	0.001	0.017	25.753	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.076	0.038	27.208	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.035	-0.004	17.901	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.782	-0.887	21.970	-0.086	-0.086	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.013	0.012	24.222	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	169	MET	0	-0.023	-0.009	21.813	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.838	0.897	18.438	0.080	0.080	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.046	0.022	21.622	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	172	MET	0	-0.035	-0.017	24.630	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.005	0.004	18.450	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.934	-0.964	20.636	-0.154	-0.154	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.067	-0.030	22.165	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.005	-0.006	22.937	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.027	-0.022	24.016	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.024	-0.004	23.025	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.029	-0.002	23.278	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.028	-0.003	24.954	0.004	0.004	0.000	0.000	0.000	0.000
181	A	181	HIS	0	0.009	0.037	27.267	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	PHE	0	0.001	-0.003	26.291	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.818	-0.880	31.350	-0.041	-0.041	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.732	-0.824	34.261	-0.031	-0.031	0.000	0.000	0.000	0.000
185	A	185	GLN	0	-0.011	-0.006	36.364	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.011	-0.010	37.579	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.037	0.028	40.076	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	SER	0	0.018	0.001	39.743	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.041	-0.031	42.209	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.813	0.925	43.930	0.033	0.033	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.839	0.939	46.398	0.016	0.016	0.000	0.000	0.000	0.000
192	A	192	CYS	0	0.002	0.002	49.842	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.038	0.002	53.081	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	HIS	0	0.001	-0.013	55.749	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	MET	0	0.013	0.020	55.782	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.020	0.020	52.554	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.058	0.016	49.524	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.807	0.894	42.298	0.033	0.033	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.007	0.005	43.829	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.024	0.008	39.973	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	VAL	0	-0.006	0.000	35.604	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.000	0.000	37.149	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	THR	0	0.026	0.004	34.066	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.914	0.950	32.827	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.885	-0.956	31.771	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.032	0.029	31.750	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.016	0.001	28.142	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.014	0.009	27.631	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.812	0.902	26.802	0.032	0.032	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.017	0.009	26.453	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	211	THR	0	-0.032	-0.027	22.839	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.014	-0.008	22.210	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.023	0.007	21.943	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.819	0.875	19.036	0.095	0.095	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.014	0.008	16.527	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.004	-0.005	17.079	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.014	-0.001	17.587	-0.016	-0.016	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.770	-0.863	13.640	-0.165	-0.165	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.042	-0.024	12.707	-0.015	-0.015	0.000	0.000	0.000	0.000
220	A	220	MET	0	-0.039	-0.009	13.021	-0.024	-0.024	0.000	0.000	0.000	0.000
221	A	221	GLY	0	-0.001	0.022	11.863	-0.039	-0.039	0.000	0.000	0.000	0.000
222	A	222	THR	0	-0.017	-0.021	12.455	-0.074	-0.074	0.000	0.000	0.000	0.000
223	A	223	PRO	0	0.017	0.019	14.917	0.036	0.036	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.015	-0.010	16.879	0.015	0.015	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.008	-0.006	20.187	0.009	0.009	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.027	0.005	23.208	0.008	0.008	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.020	-0.017	24.858	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.009	0.000	28.600	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.739	0.836	31.032	0.044	0.044	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.048	-0.048	34.725	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.716	-0.839	37.503	-0.038	-0.038	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.002	0.003	40.611	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.778	-0.885	42.488	-0.030	-0.030	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.029	-0.028	44.713	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	ALA	0	-0.036	-0.006	43.834	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.815	-0.873	45.867	-0.017	-0.017	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.004	0.012	46.785	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	ILE	0	-0.018	0.005	41.104	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	THR	0	0.006	-0.008	40.427	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	SER	0	-0.022	-0.022	41.380	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.797	-0.898	43.039	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.044	-0.020	37.934	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.805	-0.899	36.331	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.839	-0.934	39.543	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	ASN	0	-0.099	-0.064	37.311	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	ASP	-1	-0.771	-0.868	39.335	-0.018	-0.018	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.828	0.907	42.074	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	PRO	0	-0.049	-0.021	43.386	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	TYR	0	-0.035	-0.021	42.435	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.012	0.003	45.555	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	THR	0	-0.001	-0.007	48.895	0.001	0.001	0.000	0.000	0.000	0.000
252	A	252	GLY	0	-0.022	-0.003	51.697	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.949	-0.969	53.265	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.853	0.908	48.073	0.008	0.008	0.000	0.000	0.000	0.000
255	A	255	THR	0	-0.051	-0.034	51.379	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	VAL	0	0.008	-0.005	52.878	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.793	-0.862	48.782	-0.014	-0.014	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.003	0.010	48.581	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	PHE	0	0.013	0.008	45.367	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	PHE	0	0.025	0.007	46.455	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	ARG	1	0.794	0.862	48.400	0.015	0.015	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.060	-0.049	45.730	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.843	0.916	48.513	0.017	0.017	0.000	0.000	0.000	0.000
264	A	264	PRO	0	-0.036	-0.002	46.965	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.034	0.005	46.259	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	LEU	0	0.007	-0.002	43.801	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.800	-0.897	43.332	-0.020	-0.020	0.000	0.000	0.000	0.000
268	A	268	GLN	0	0.016	0.044	42.702	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.005	0.000	40.498	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	270	ILE	0	-0.006	-0.009	38.924	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	271	SER	0	0.001	0.013	37.964	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	ARG	1	0.794	0.885	36.431	0.022	0.022	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.039	0.007	34.687	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.051	-0.038	33.336	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	275	ALA	0	0.008	0.014	32.509	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	TYR	0	-0.030	-0.065	30.193	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.002	0.009	28.709	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	278	PRO	0	-0.038	-0.012	26.580	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	279	TYR	0	0.032	0.030	24.144	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.032	0.027	23.799	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.725	-0.801	22.421	-0.127	-0.127	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.020	-0.006	25.349	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	ILE	0	-0.013	-0.007	29.084	0.003	0.003	0.000	0.000	0.000	0.000
284	A	284	TRP	0	-0.015	-0.028	32.234	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	285	CYS	0	0.002	0.011	35.376	0.003	0.003	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.881	-0.937	38.869	-0.038	-0.038	0.000	0.000	0.000	0.000
287	A	287	THR	0	-0.002	0.022	40.549	0.002	0.002	0.000	0.000	0.000	0.000
288	A	288	GLY	0	0.056	0.033	43.933	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.802	0.880	46.749	0.028	0.028	0.000	0.000	0.000	0.000
290	A	290	PRO	0	0.025	0.018	46.156	0.000	0.000	0.000	0.000	0.000	0.000
291	A	291	ASP	-1	-0.804	-0.889	46.281	-0.027	-0.027	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.044	0.025	45.476	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.839	-0.907	46.821	-0.026	-0.026	0.000	0.000	0.000	0.000
294	A	294	TYR	0	-0.053	-0.055	43.485	0.001	0.001	0.000	0.000	0.000	0.000
295	A	295	ALA	0	0.032	0.020	42.259	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.883	0.951	41.873	0.028	0.028	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.943	0.968	42.669	0.023	0.023	0.000	0.000	0.000	0.000
298	A	298	PHE	0	-0.005	-0.002	36.658	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	ALA	0	0.010	0.005	38.223	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.915	-0.971	38.312	-0.030	-0.030	0.000	0.000	0.000	0.000
301	A	301	ALA	0	-0.023	-0.012	39.835	0.001	0.001	0.000	0.000	0.000	0.000
302	A	302	ILE	0	0.001	0.006	33.981	0.002	0.002	0.000	0.000	0.000	0.000
303	A	303	HIS	0	-0.004	-0.009	34.218	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.839	0.916	35.665	0.025	0.025	0.000	0.000	0.000	0.000
305	A	305	GLN	0	-0.034	-0.015	34.468	0.002	0.002	0.000	0.000	0.000	0.000
306	A	306	PHE	0	-0.017	-0.009	29.116	0.000	0.000	0.000	0.000	0.000	0.000
307	A	307	PRO	0	0.017	0.008	31.639	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	308	GLY	0	-0.005	0.005	31.017	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	309	LYS	1	0.791	0.902	26.195	0.066	0.066	0.000	0.000	0.000	0.000
310	A	310	LEU	0	0.008	0.007	26.514	0.004	0.004	0.000	0.000	0.000	0.000
311	A	311	LEU	0	0.027	0.015	30.619	0.003	0.003	0.000	0.000	0.000	0.000
312	A	312	SER	0	-0.027	-0.027	32.726	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	313	TYR	0	-0.009	-0.037	34.666	0.004	0.004	0.000	0.000	0.000	0.000
314	A	314	ASN	0	0.013	0.027	38.221	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	315	CYS	0	-0.016	-0.005	40.074	0.003	0.003	0.000	0.000	0.000	0.000
316	A	316	SER	0	0.038	0.009	43.098	0.000	0.000	0.000	0.000	0.000	0.000
317	A	317	PRO	0	-0.009	0.005	44.160	0.001	0.001	0.000	0.000	0.000	0.000
318	A	318	SER	0	-0.016	-0.006	47.027	0.001	0.001	0.000	0.000	0.000	0.000
319	A	319	PHE	0	0.051	0.033	49.500	0.002	0.002	0.000	0.000	0.000	0.000
320	A	320	ASN	0	-0.001	-0.005	51.283	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	321	TRP	0	0.048	0.014	45.853	0.001	0.001	0.000	0.000	0.000	0.000
322	A	322	LYS	1	0.872	0.909	52.933	0.029	0.029	0.000	0.000	0.000	0.000
323	A	323	LYS	1	0.895	0.954	56.273	0.024	0.024	0.000	0.000	0.000	0.000
324	A	324	ASN	0	-0.077	-0.042	54.450	0.002	0.002	0.000	0.000	0.000	0.000
325	A	325	LEU	0	-0.020	0.005	51.387	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	ASP	-1	-0.778	-0.848	55.034	-0.028	-0.028	0.000	0.000	0.000	0.000
327	A	327	ASP	-1	-0.779	-0.894	54.316	-0.030	-0.030	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.001	0.015	53.232	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	329	THR	0	-0.032	-0.064	51.483	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	330	ILE	0	-0.027	-0.015	49.824	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	331	ALA	0	-0.028	-0.010	48.523	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	332	LYS	1	0.787	0.876	47.234	0.033	0.033	0.000	0.000	0.000	0.000
333	A	333	PHE	0	0.031	0.014	44.819	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	334	GLN	0	0.069	0.010	41.100	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	335	LYS	1	0.951	0.984	41.223	0.048	0.048	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.793	-0.868	42.022	-0.038	-0.038	0.000	0.000	0.000	0.000
337	A	337	LEU	0	0.010	0.002	40.237	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	338	GLY	0	0.022	0.007	37.701	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	339	ALA	0	-0.031	-0.009	37.485	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	340	MET	0	-0.049	-0.002	39.016	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	GLY	0	0.057	0.035	35.448	0.001	0.001	0.000	0.000	0.000	0.000
342	A	342	TYR	0	-0.077	-0.050	34.301	-0.005	-0.005	0.000	0.000	0.000	0.000
343	A	343	LYS	1	0.849	0.916	31.653	0.071	0.071	0.000	0.000	0.000	0.000
344	A	344	PHE	0	0.034	0.023	31.547	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	345	GLN	0	-0.021	-0.025	33.662	0.007	0.007	0.000	0.000	0.000	0.000
346	A	346	PHE	0	0.030	0.015	34.872	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	347	ILE	0	0.009	0.020	38.371	0.003	0.003	0.000	0.000	0.000	0.000
348	A	348	THR	0	0.022	-0.014	38.868	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	349	LEU	0	0.020	0.010	40.521	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	350	ALA	0	0.002	0.007	42.031	0.002	0.002	0.000	0.000	0.000	0.000
351	A	351	GLY	0	0.051	0.030	42.282	0.001	0.001	0.000	0.000	0.000	0.000
352	A	352	PHE	0	0.032	0.007	43.285	0.001	0.001	0.000	0.000	0.000	0.000
353	A	353	HIS	0	-0.006	-0.009	45.573	0.002	0.002	0.000	0.000	0.000	0.000
354	A	354	ALA	0	-0.005	0.005	45.908	0.002	0.002	0.000	0.000	0.000	0.000
355	A	355	LEU	0	-0.009	0.015	45.160	0.001	0.001	0.000	0.000	0.000	0.000
356	A	356	ASN	0	-0.001	-0.017	48.161	0.003	0.003	0.000	0.000	0.000	0.000
357	A	357	TYR	0	-0.036	-0.019	50.997	0.001	0.001	0.000	0.000	0.000	0.000
358	A	358	SER	0	-0.011	-0.022	50.304	0.001	0.001	0.000	0.000	0.000	0.000
359	A	359	MET	0	0.002	0.003	51.609	0.002	0.002	0.000	0.000	0.000	0.000
360	A	360	PHE	0	0.002	0.003	53.696	0.002	0.002	0.000	0.000	0.000	0.000
361	A	361	ASN	0	-0.001	0.002	56.129	0.002	0.002	0.000	0.000	0.000	0.000
362	A	362	LEU	0	0.008	0.014	54.990	0.001	0.001	0.000	0.000	0.000	0.000
363	A	363	ALA	0	0.021	0.006	57.689	0.001	0.001	0.000	0.000	0.000	0.000
364	A	364	HIS	0	0.028	0.020	59.455	0.001	0.001	0.000	0.000	0.000	0.000
365	A	365	GLY	0	0.022	0.009	61.525	0.001	0.001	0.000	0.000	0.000	0.000
366	A	366	TYR	0	0.014	-0.004	61.043	0.001	0.001	0.000	0.000	0.000	0.000
367	A	367	ALA	0	-0.031	-0.021	63.090	0.001	0.001	0.000	0.000	0.000	0.000
368	A	368	ARG	1	0.809	0.901	64.663	0.024	0.024	0.000	0.000	0.000	0.000
369	A	369	THR	0	-0.032	-0.020	66.071	0.001	0.001	0.000	0.000	0.000	0.000
370	A	370	GLN	0	0.013	0.016	64.655	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	MET	0	0.035	0.006	60.890	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	372	SER	0	0.024	0.020	62.895	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	373	ALA	0	0.030	0.023	61.563	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	374	PHE	0	-0.013	-0.003	55.214	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	375	VAL	0	0.007	0.002	58.536	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	376	GLU	-1	-0.915	-0.958	59.795	-0.028	-0.028	0.000	0.000	0.000	0.000
377	A	377	LEU	0	-0.034	-0.009	52.849	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	378	GLN	0	0.027	0.012	55.355	0.000	0.000	0.000	0.000	0.000	0.000
379	A	379	GLN	0	0.000	-0.008	55.965	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	380	ALA	0	-0.012	-0.002	54.834	0.000	0.000	0.000	0.000	0.000	0.000
381	A	381	GLU	-1	-0.941	-0.980	50.859	-0.041	-0.041	0.000	0.000	0.000	0.000
382	A	382	PHE	0	-0.037	-0.029	51.941	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	383	ALA	0	0.017	0.024	53.588	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	384	ALA	0	-0.007	-0.003	49.326	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	385	ALA	0	-0.004	-0.001	49.032	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	386	ASP	-1	-0.936	-0.969	48.477	-0.041	-0.041	0.000	0.000	0.000	0.000
387	A	387	LYS	1	0.805	0.896	47.168	0.040	0.040	0.000	0.000	0.000	0.000
388	A	388	GLY	0	0.056	0.039	44.020	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	389	PHE	0	-0.029	-0.008	44.020	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	390	THR	0	-0.025	-0.046	43.398	0.001	0.001	0.000	0.000	0.000	0.000
391	A	391	ALA	0	-0.031	-0.007	45.041	0.001	0.001	0.000	0.000	0.000	0.000
392	A	392	VAL	0	0.063	0.033	46.327	0.001	0.001	0.000	0.000	0.000	0.000
393	A	393	LYS	1	0.909	0.962	47.525	0.045	0.045	0.000	0.000	0.000	0.000
394	A	394	HIS	0	0.095	0.046	46.892	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	395	GLN	0	-0.002	-0.004	45.859	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	396	ARG	1	0.831	0.889	40.626	0.058	0.058	0.000	0.000	0.000	0.000
397	A	397	GLU	-1	-0.754	-0.843	42.389	-0.062	-0.062	0.000	0.000	0.000	0.000
398	A	398	VAL	0	-0.036	-0.030	41.071	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	399	GLY	0	0.010	0.001	39.663	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	400	THR	0	-0.062	-0.041	40.627	0.000	0.000	0.000	0.000	0.000	0.000
401	A	401	GLY	0	0.067	0.035	42.837	0.000	0.000	0.000	0.000	0.000	0.000
402	A	402	TYR	0	-0.003	0.009	33.052	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	403	PHE	0	0.015	-0.013	36.893	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	404	ASP	-1	-0.867	-0.923	40.337	-0.046	-0.046	0.000	0.000	0.000	0.000
405	A	405	ALA	0	0.001	0.003	39.624	0.002	0.002	0.000	0.000	0.000	0.000
406	A	406	VAL	0	-0.009	0.001	36.137	0.000	0.000	0.000	0.000	0.000	0.000
407	A	407	THR	0	0.005	-0.010	38.843	0.001	0.001	0.000	0.000	0.000	0.000
408	A	408	GLN	0	-0.014	-0.011	42.078	0.002	0.002	0.000	0.000	0.000	0.000
409	A	409	THR	0	-0.106	-0.049	37.284	0.002	0.002	0.000	0.000	0.000	0.000
410	A	410	VAL	0	-0.023	0.009	38.742	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	411	GLU	-1	-0.940	-0.961	41.019	-0.038	-0.038	0.000	0.000	0.000	0.000
412	A	412	ARG	1	0.820	0.891	41.813	0.047	0.047	0.000	0.000	0.000	0.000

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