FMO DATABASE

FMODB ID: J3J89

Calculation Name: 4M64-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4M64

Chain ID: B

ChEMBL ID:

UniProt ID: P30878

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	426
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7372078.828761
FMO2-HF: Nuclear repulsion	7205384.577742
FMO2-HF: Total energy	-166694.251019
FMO2-MP2: Total energy	-167175.383654

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(B:1:MET)

Summations of interaction energy for fragment #1(B: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.
-3.951	2.414	3.058	-3.333	-6.092	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.092 / q_NPA : 0.045

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	B	3	ILE	0	0.079	0.042	2.545	-3.950	-0.065	0.809	-1.830	-2.864	0.005
4	B	4	SER	0	0.036	0.019	2.872	-0.771	0.393	0.073	-0.433	-0.804	0.000
5	B	5	MET	0	-0.054	-0.018	4.607	0.555	0.782	-0.001	-0.025	-0.202	0.000
6	B	6	THR	0	0.018	0.000	6.936	0.316	0.316	0.000	0.000	0.000	0.000
7	B	7	THR	0	0.000	-0.006	6.438	-0.052	-0.052	0.000	0.000	0.000	0.000
8	B	8	LYS	1	0.873	0.953	8.522	1.175	1.175	0.000	0.000	0.000	0.000
9	B	9	LEU	0	0.022	0.013	10.528	0.094	0.094	0.000	0.000	0.000	0.000
10	B	10	SER	0	-0.030	-0.030	11.736	0.086	0.086	0.000	0.000	0.000	0.000
11	B	11	TYR	0	-0.047	-0.051	12.690	0.025	0.025	0.000	0.000	0.000	0.000
12	B	12	GLY	0	0.041	0.024	14.400	0.020	0.020	0.000	0.000	0.000	0.000
13	B	13	PHE	0	0.040	0.016	16.710	0.033	0.033	0.000	0.000	0.000	0.000
14	B	14	GLY	0	0.016	0.028	17.181	0.021	0.021	0.000	0.000	0.000	0.000
15	B	15	ALA	0	-0.044	-0.022	18.474	0.013	0.013	0.000	0.000	0.000	0.000
16	B	16	PHE	0	0.043	0.025	20.287	0.016	0.016	0.000	0.000	0.000	0.000
17	B	17	GLY	0	0.009	0.001	21.865	0.016	0.016	0.000	0.000	0.000	0.000
18	B	18	LYS	1	0.790	0.893	20.359	0.188	0.188	0.000	0.000	0.000	0.000
19	B	19	ASP	-1	-0.796	-0.889	24.302	-0.119	-0.119	0.000	0.000	0.000	0.000
20	B	20	PHE	0	0.043	0.003	26.303	0.010	0.010	0.000	0.000	0.000	0.000
21	B	21	ALA	0	-0.047	-0.020	26.974	0.008	0.008	0.000	0.000	0.000	0.000
22	B	22	ILE	0	-0.032	-0.013	27.750	0.003	0.003	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.011	0.007	29.636	0.003	0.003	0.000	0.000	0.000	0.000
24	B	24	ILE	0	0.017	0.000	31.280	0.004	0.004	0.000	0.000	0.000	0.000
25	B	25	VAL	0	-0.015	-0.006	32.558	0.004	0.004	0.000	0.000	0.000	0.000
26	B	26	TYR	0	-0.009	-0.018	33.573	0.002	0.002	0.000	0.000	0.000	0.000
27	B	27	MET	0	-0.008	-0.001	35.561	0.000	0.000	0.000	0.000	0.000	0.000
28	B	28	TYR	0	0.002	0.004	37.842	0.004	0.004	0.000	0.000	0.000	0.000
29	B	29	LEU	0	0.001	0.005	37.637	0.004	0.004	0.000	0.000	0.000	0.000
30	B	30	MET	0	0.036	0.016	41.067	0.002	0.002	0.000	0.000	0.000	0.000
31	B	31	TYR	0	-0.034	-0.010	43.062	0.004	0.004	0.000	0.000	0.000	0.000
32	B	32	TYR	0	-0.063	-0.030	39.338	0.001	0.001	0.000	0.000	0.000	0.000
33	B	33	TYR	0	0.027	0.004	38.464	0.000	0.000	0.000	0.000	0.000	0.000
34	B	34	THR	0	-0.005	0.014	45.131	0.001	0.001	0.000	0.000	0.000	0.000
35	B	35	ASP	-1	-0.810	-0.877	48.187	-0.031	-0.031	0.000	0.000	0.000	0.000
36	B	36	VAL	0	0.045	0.044	49.893	0.001	0.001	0.000	0.000	0.000	0.000
37	B	37	VAL	0	-0.065	-0.027	50.776	0.001	0.001	0.000	0.000	0.000	0.000
38	B	38	GLY	0	0.025	0.004	51.948	0.001	0.001	0.000	0.000	0.000	0.000
39	B	39	LEU	0	-0.013	-0.033	51.947	-0.002	-0.002	0.000	0.000	0.000	0.000
40	B	40	SER	0	0.022	0.017	47.699	-0.002	-0.002	0.000	0.000	0.000	0.000
41	B	41	VAL	0	-0.019	-0.004	48.355	-0.002	-0.002	0.000	0.000	0.000	0.000
42	B	42	GLY	0	-0.003	-0.005	48.748	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	43	LEU	0	-0.003	0.000	42.935	0.000	0.000	0.000	0.000	0.000	0.000
44	B	44	VAL	0	-0.013	0.000	43.193	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	45	GLY	0	0.008	0.005	44.215	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	46	THR	0	0.019	0.011	44.829	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	47	LEU	0	0.012	0.015	38.083	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	48	PHE	0	0.050	0.000	38.242	-0.003	-0.003	0.000	0.000	0.000	0.000
49	B	49	LEU	0	-0.016	0.004	40.959	-0.003	-0.003	0.000	0.000	0.000	0.000
50	B	50	VAL	0	0.033	0.002	37.994	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	51	ALA	0	-0.002	0.000	36.789	-0.002	-0.002	0.000	0.000	0.000	0.000
52	B	52	ARG	1	0.856	0.923	37.239	0.059	0.059	0.000	0.000	0.000	0.000
53	B	53	ILE	0	-0.030	-0.010	38.761	0.000	0.000	0.000	0.000	0.000	0.000
54	B	54	TRP	0	0.000	0.002	33.798	0.001	0.001	0.000	0.000	0.000	0.000
55	B	55	ASP	-1	-0.888	-0.953	34.615	-0.087	-0.087	0.000	0.000	0.000	0.000
56	B	56	ALA	0	-0.059	-0.015	35.974	-0.002	-0.002	0.000	0.000	0.000	0.000
57	B	57	ILE	0	-0.040	-0.014	33.922	0.002	0.002	0.000	0.000	0.000	0.000
58	B	58	ASN	0	-0.003	-0.039	28.436	0.000	0.000	0.000	0.000	0.000	0.000
59	B	59	ASP	-1	-0.822	-0.927	29.604	-0.114	-0.114	0.000	0.000	0.000	0.000
60	B	60	PRO	0	-0.001	-0.010	28.802	-0.010	-0.010	0.000	0.000	0.000	0.000
61	B	61	ILE	0	0.015	0.011	27.268	-0.009	-0.009	0.000	0.000	0.000	0.000
62	B	62	MET	0	0.020	0.036	24.181	-0.002	-0.002	0.000	0.000	0.000	0.000
63	B	63	GLY	0	-0.026	-0.028	22.159	-0.007	-0.007	0.000	0.000	0.000	0.000
64	B	64	TRP	0	0.004	-0.001	22.167	-0.013	-0.013	0.000	0.000	0.000	0.000
65	B	65	ILE	0	0.023	0.011	22.337	0.001	0.001	0.000	0.000	0.000	0.000
66	B	66	VAL	0	-0.002	0.012	17.635	0.013	0.013	0.000	0.000	0.000	0.000
67	B	67	ASN	0	0.035	0.009	18.253	0.012	0.012	0.000	0.000	0.000	0.000
68	B	68	ALA	0	0.017	0.002	19.209	0.013	0.013	0.000	0.000	0.000	0.000
69	B	69	THR	0	-0.067	-0.036	22.302	0.013	0.013	0.000	0.000	0.000	0.000
70	B	70	ARG	1	0.905	0.958	18.205	0.052	0.052	0.000	0.000	0.000	0.000
71	B	71	SER	0	0.056	0.020	15.669	0.005	0.005	0.000	0.000	0.000	0.000
72	B	72	ARG	1	0.992	1.001	15.444	0.101	0.101	0.000	0.000	0.000	0.000
73	B	73	TRP	0	-0.005	-0.001	8.332	0.047	0.047	0.000	0.000	0.000	0.000
74	B	74	GLY	0	-0.007	0.018	11.897	0.027	0.027	0.000	0.000	0.000	0.000
75	B	75	LYS	1	0.861	0.936	8.904	0.507	0.507	0.000	0.000	0.000	0.000
76	B	76	PHE	0	0.031	-0.015	12.775	0.044	0.044	0.000	0.000	0.000	0.000
77	B	77	LYS	1	0.857	0.956	12.952	-0.119	-0.119	0.000	0.000	0.000	0.000
78	B	78	PRO	0	-0.003	-0.017	14.782	0.009	0.009	0.000	0.000	0.000	0.000
79	B	79	TRP	0	0.029	0.010	17.258	-0.006	-0.006	0.000	0.000	0.000	0.000
80	B	80	ILE	0	0.032	0.016	15.248	-0.005	-0.005	0.000	0.000	0.000	0.000
81	B	81	LEU	0	0.016	0.023	17.120	0.013	0.013	0.000	0.000	0.000	0.000
82	B	82	ILE	0	0.019	0.007	19.280	0.009	0.009	0.000	0.000	0.000	0.000
83	B	83	GLY	0	0.061	0.044	22.132	0.003	0.003	0.000	0.000	0.000	0.000
84	B	84	THR	0	-0.031	-0.023	20.791	-0.003	-0.003	0.000	0.000	0.000	0.000
85	B	85	LEU	0	0.007	-0.005	22.592	0.006	0.006	0.000	0.000	0.000	0.000
86	B	86	THR	0	0.009	0.011	25.054	0.005	0.005	0.000	0.000	0.000	0.000
87	B	87	ASN	0	0.016	0.000	26.913	-0.005	-0.005	0.000	0.000	0.000	0.000
88	B	88	SER	0	-0.028	0.000	26.944	0.003	0.003	0.000	0.000	0.000	0.000
89	B	89	LEU	0	0.032	-0.010	28.303	0.003	0.003	0.000	0.000	0.000	0.000
90	B	90	VAL	0	-0.023	-0.004	30.964	0.003	0.003	0.000	0.000	0.000	0.000
91	B	91	LEU	0	0.016	0.018	30.752	0.000	0.000	0.000	0.000	0.000	0.000
92	B	92	PHE	0	0.003	-0.008	32.226	0.003	0.003	0.000	0.000	0.000	0.000
93	B	93	LEU	0	-0.018	0.006	35.101	0.003	0.003	0.000	0.000	0.000	0.000
94	B	94	LEU	0	-0.011	-0.013	36.025	0.002	0.002	0.000	0.000	0.000	0.000
95	B	95	PHE	0	0.003	0.003	37.381	0.001	0.001	0.000	0.000	0.000	0.000
96	B	96	SER	0	-0.032	0.005	39.282	0.002	0.002	0.000	0.000	0.000	0.000
97	B	97	ALA	0	0.001	-0.016	41.263	0.001	0.001	0.000	0.000	0.000	0.000
98	B	98	HIS	0	-0.006	-0.005	40.927	0.000	0.000	0.000	0.000	0.000	0.000
99	B	99	LEU	0	-0.017	0.011	44.279	0.000	0.000	0.000	0.000	0.000	0.000
100	B	100	PHE	0	-0.056	-0.032	45.898	0.001	0.001	0.000	0.000	0.000	0.000
101	B	101	GLU	-1	-0.826	-0.926	47.815	-0.026	-0.026	0.000	0.000	0.000	0.000
102	B	102	GLY	0	-0.021	-0.006	49.998	0.000	0.000	0.000	0.000	0.000	0.000
103	B	103	THR	0	-0.050	-0.017	53.093	0.000	0.000	0.000	0.000	0.000	0.000
104	B	104	ALA	0	-0.014	-0.022	53.497	0.000	0.000	0.000	0.000	0.000	0.000
105	B	105	GLN	0	-0.008	0.006	51.113	0.000	0.000	0.000	0.000	0.000	0.000
106	B	106	VAL	0	0.007	0.013	45.624	0.001	0.001	0.000	0.000	0.000	0.000
107	B	107	VAL	0	-0.043	-0.015	46.497	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	108	PHE	0	0.030	0.012	41.869	0.000	0.000	0.000	0.000	0.000	0.000
109	B	109	VAL	0	0.038	0.009	39.943	0.000	0.000	0.000	0.000	0.000	0.000
110	B	110	CYS	0	0.006	-0.012	39.469	-0.002	-0.002	0.000	0.000	0.000	0.000
111	B	111	VAL	0	0.022	0.005	36.656	-0.003	-0.003	0.000	0.000	0.000	0.000
112	B	112	THR	0	0.021	0.015	35.075	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	113	TYR	0	0.056	0.025	34.778	-0.002	-0.002	0.000	0.000	0.000	0.000
114	B	114	ILE	0	0.020	0.001	33.650	-0.005	-0.005	0.000	0.000	0.000	0.000
115	B	115	LEU	0	-0.017	0.000	29.648	-0.006	-0.006	0.000	0.000	0.000	0.000
116	B	116	TRP	0	0.022	0.020	30.159	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	117	GLY	0	0.042	0.008	30.356	-0.007	-0.007	0.000	0.000	0.000	0.000
118	B	118	MET	0	-0.026	-0.008	26.497	-0.009	-0.009	0.000	0.000	0.000	0.000
119	B	119	THR	0	-0.019	-0.021	24.911	-0.008	-0.008	0.000	0.000	0.000	0.000
120	B	120	TYR	0	0.048	0.030	26.011	-0.012	-0.012	0.000	0.000	0.000	0.000
121	B	121	THR	0	-0.010	-0.030	27.212	-0.009	-0.009	0.000	0.000	0.000	0.000
122	B	122	ILE	0	-0.038	-0.017	21.666	-0.010	-0.010	0.000	0.000	0.000	0.000
123	B	123	MET	0	-0.053	-0.020	22.288	-0.017	-0.017	0.000	0.000	0.000	0.000
124	B	124	ASP	-1	-0.822	-0.920	22.508	-0.191	-0.191	0.000	0.000	0.000	0.000
125	B	125	ILE	0	0.035	0.028	20.337	-0.025	-0.025	0.000	0.000	0.000	0.000
126	B	126	PRO	0	0.000	0.005	18.484	-0.038	-0.038	0.000	0.000	0.000	0.000
127	B	127	PHE	0	0.018	-0.005	16.569	-0.039	-0.039	0.000	0.000	0.000	0.000
128	B	128	TRP	0	0.010	0.016	16.086	-0.052	-0.052	0.000	0.000	0.000	0.000
129	B	129	SER	0	0.014	0.011	15.057	-0.056	-0.056	0.000	0.000	0.000	0.000
130	B	130	LEU	0	-0.062	-0.009	11.626	-0.086	-0.086	0.000	0.000	0.000	0.000
131	B	131	VAL	0	0.044	0.007	8.169	-0.047	-0.047	0.000	0.000	0.000	0.000
132	B	132	PRO	0	-0.042	-0.017	8.674	-0.264	-0.264	0.000	0.000	0.000	0.000
133	B	133	THR	0	0.014	-0.004	10.002	-0.092	-0.092	0.000	0.000	0.000	0.000
134	B	134	ILE	0	0.000	0.019	3.838	-0.130	0.081	0.000	-0.028	-0.184	0.000
135	B	135	THR	0	-0.019	-0.001	4.828	-0.155	-0.155	0.000	0.000	0.000	0.000
136	B	136	LEU	0	0.077	0.041	5.810	0.293	0.293	0.000	0.000	0.000	0.000
137	B	137	ASP	-1	-0.824	-0.887	7.732	-0.596	-0.596	0.000	0.000	0.000	0.000
138	B	138	LYS	1	0.867	0.929	9.842	0.333	0.333	0.000	0.000	0.000	0.000
139	B	139	ARG	1	0.907	0.953	13.395	0.266	0.266	0.000	0.000	0.000	0.000
140	B	140	GLU	-1	-0.915	-0.960	11.435	-0.486	-0.486	0.000	0.000	0.000	0.000
141	B	141	ARG	1	0.779	0.887	10.307	0.421	0.421	0.000	0.000	0.000	0.000
142	B	142	GLU	-1	-0.831	-0.940	11.301	-0.415	-0.415	0.000	0.000	0.000	0.000
143	B	143	GLN	0	0.024	0.029	13.813	0.095	0.095	0.000	0.000	0.000	0.000
144	B	144	LEU	0	0.003	-0.001	9.304	0.059	0.059	0.000	0.000	0.000	0.000
145	B	145	VAL	0	-0.017	-0.017	12.164	-0.116	-0.116	0.000	0.000	0.000	0.000
146	B	146	PRO	0	-0.004	-0.013	14.523	0.025	0.025	0.000	0.000	0.000	0.000
147	B	147	PHE	0	0.006	0.020	14.522	0.021	0.021	0.000	0.000	0.000	0.000
148	B	148	PRO	0	0.013	-0.002	13.932	0.039	0.039	0.000	0.000	0.000	0.000
149	B	149	ARG	1	0.857	0.937	16.802	0.336	0.336	0.000	0.000	0.000	0.000
150	B	150	PHE	0	0.047	0.029	19.774	0.023	0.023	0.000	0.000	0.000	0.000
151	B	151	PHE	0	-0.016	-0.019	19.909	0.019	0.019	0.000	0.000	0.000	0.000
152	B	152	ALA	0	-0.037	-0.012	20.790	0.013	0.013	0.000	0.000	0.000	0.000
153	B	153	SER	0	-0.041	-0.023	22.749	0.005	0.005	0.000	0.000	0.000	0.000
154	B	154	LEU	0	0.003	0.009	26.117	0.008	0.008	0.000	0.000	0.000	0.000
155	B	155	ALA	0	0.002	0.004	28.046	0.010	0.010	0.000	0.000	0.000	0.000
156	B	156	GLY	0	0.007	0.011	29.846	0.009	0.009	0.000	0.000	0.000	0.000
157	B	157	PHE	0	0.033	0.009	32.056	0.006	0.006	0.000	0.000	0.000	0.000
158	B	158	VAL	0	0.004	0.010	32.240	0.006	0.006	0.000	0.000	0.000	0.000
159	B	159	THR	0	-0.038	-0.042	32.744	0.008	0.008	0.000	0.000	0.000	0.000
160	B	160	ALA	0	0.032	-0.004	35.429	0.005	0.005	0.000	0.000	0.000	0.000
161	B	161	GLY	0	-0.029	0.007	37.693	0.003	0.003	0.000	0.000	0.000	0.000
162	B	162	ILE	0	-0.023	-0.018	38.331	0.003	0.003	0.000	0.000	0.000	0.000
163	B	163	THR	0	-0.015	-0.013	35.741	0.003	0.003	0.000	0.000	0.000	0.000
164	B	164	LEU	0	0.050	0.039	38.920	0.003	0.003	0.000	0.000	0.000	0.000
165	B	165	PRO	0	0.016	0.015	41.273	0.003	0.003	0.000	0.000	0.000	0.000
166	B	166	PHE	0	-0.022	0.000	41.329	0.003	0.003	0.000	0.000	0.000	0.000
167	B	167	VAL	0	0.026	0.005	41.524	0.003	0.003	0.000	0.000	0.000	0.000
168	B	168	SER	0	-0.047	-0.036	43.578	0.002	0.002	0.000	0.000	0.000	0.000
169	B	169	TYR	0	-0.047	-0.008	46.615	0.001	0.001	0.000	0.000	0.000	0.000
170	B	170	VAL	0	-0.055	-0.030	44.901	0.002	0.002	0.000	0.000	0.000	0.000
171	B	171	GLY	0	-0.025	0.000	46.948	0.001	0.001	0.000	0.000	0.000	0.000
172	B	172	GLY	0	0.014	0.009	47.608	0.001	0.001	0.000	0.000	0.000	0.000
173	B	173	ALA	0	-0.014	-0.011	50.627	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	174	ASP	-1	-0.885	-0.933	49.099	-0.021	-0.021	0.000	0.000	0.000	0.000
175	B	175	ARG	1	0.855	0.882	46.349	0.031	0.031	0.000	0.000	0.000	0.000
176	B	176	GLY	0	0.032	0.004	44.019	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	177	PHE	0	-0.007	0.004	43.599	0.000	0.000	0.000	0.000	0.000	0.000
178	B	178	GLY	0	0.031	0.017	43.569	0.000	0.000	0.000	0.000	0.000	0.000
179	B	179	PHE	0	0.001	-0.008	36.571	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	180	GLN	0	-0.018	-0.022	39.032	0.000	0.000	0.000	0.000	0.000	0.000
181	B	181	MET	0	0.006	0.010	38.070	0.000	0.000	0.000	0.000	0.000	0.000
182	B	182	PHE	0	0.006	-0.002	36.052	0.000	0.000	0.000	0.000	0.000	0.000
183	B	183	THR	0	0.022	-0.010	34.400	-0.005	-0.005	0.000	0.000	0.000	0.000
184	B	184	LEU	0	0.002	0.021	33.779	0.000	0.000	0.000	0.000	0.000	0.000
185	B	185	VAL	0	-0.015	-0.017	31.963	0.002	0.002	0.000	0.000	0.000	0.000
186	B	186	LEU	0	-0.024	0.020	29.366	-0.002	-0.002	0.000	0.000	0.000	0.000
187	B	187	ILE	0	0.011	0.012	28.740	-0.004	-0.004	0.000	0.000	0.000	0.000
188	B	188	ALA	0	-0.020	-0.004	27.902	0.002	0.002	0.000	0.000	0.000	0.000
189	B	189	PHE	0	-0.003	-0.021	26.540	0.005	0.005	0.000	0.000	0.000	0.000
190	B	190	PHE	0	0.019	0.021	22.775	-0.010	-0.010	0.000	0.000	0.000	0.000
191	B	191	ILE	0	-0.019	-0.004	23.310	-0.002	-0.002	0.000	0.000	0.000	0.000
192	B	192	ALA	0	-0.005	-0.002	22.903	0.012	0.012	0.000	0.000	0.000	0.000
193	B	193	SER	0	-0.073	-0.056	20.382	0.009	0.009	0.000	0.000	0.000	0.000
194	B	194	THR	0	-0.010	-0.021	18.822	-0.003	-0.003	0.000	0.000	0.000	0.000
195	B	195	ILE	0	0.012	0.007	18.306	0.014	0.014	0.000	0.000	0.000	0.000
196	B	196	VAL	0	-0.020	0.001	14.354	0.035	0.035	0.000	0.000	0.000	0.000
197	B	197	THR	0	-0.055	-0.038	13.733	0.036	0.036	0.000	0.000	0.000	0.000
198	B	198	LEU	0	-0.009	-0.010	14.102	0.033	0.033	0.000	0.000	0.000	0.000
199	B	199	ARG	1	0.960	0.986	12.590	-0.497	-0.497	0.000	0.000	0.000	0.000
200	B	200	ASN	0	0.012	0.001	7.885	-0.172	-0.172	0.000	0.000	0.000	0.000
201	B	201	VAL	0	-0.009	-0.012	8.811	0.130	0.130	0.000	0.000	0.000	0.000
202	B	202	HIS	0	-0.026	-0.009	10.338	-0.162	-0.162	0.000	0.000	0.000	0.000
203	B	203	GLU	-1	-0.825	-0.925	6.631	1.088	1.088	0.000	0.000	0.000	0.000
204	B	204	VAL	0	-0.049	-0.020	4.092	0.275	0.612	0.001	-0.043	-0.296	0.000
205	B	205	TYR	0	-0.028	-0.030	4.328	-0.768	-0.596	0.000	-0.033	-0.138	0.000
206	B	206	SER	0	0.002	0.008	5.832	-0.124	-0.124	0.000	0.000	0.000	0.000
207	B	207	SER	0	-0.050	-0.034	2.396	-0.823	-0.597	2.177	-0.931	-1.472	-0.005
208	B	208	ASP	-1	-0.796	-0.876	4.138	-1.555	-1.412	-0.001	-0.010	-0.132	0.000
209	B	209	ASN	0	-0.051	-0.020	6.491	0.309	0.309	0.000	0.000	0.000	0.000
210	B	233	LEU	0	-0.001	-0.011	22.392	0.004	0.004	0.000	0.000	0.000	0.000
211	B	234	SER	0	0.048	-0.005	25.298	-0.003	-0.003	0.000	0.000	0.000	0.000
212	B	235	CYS	0	-0.048	-0.006	28.093	0.001	0.001	0.000	0.000	0.000	0.000
213	B	236	LEU	0	0.053	0.000	23.062	0.004	0.004	0.000	0.000	0.000	0.000
214	B	237	LEU	0	0.012	0.020	26.569	0.002	0.002	0.000	0.000	0.000	0.000
215	B	238	GLY	0	0.042	0.021	28.922	0.005	0.005	0.000	0.000	0.000	0.000
216	B	239	MET	0	-0.054	-0.001	27.341	0.002	0.002	0.000	0.000	0.000	0.000
217	B	240	ALA	0	0.001	0.014	26.916	0.001	0.001	0.000	0.000	0.000	0.000
218	B	241	LEU	0	0.036	0.019	28.706	0.003	0.003	0.000	0.000	0.000	0.000
219	B	242	ALA	0	0.009	0.016	31.868	0.006	0.006	0.000	0.000	0.000	0.000
220	B	243	TYR	0	0.033	0.007	27.648	0.000	0.000	0.000	0.000	0.000	0.000
221	B	244	ASN	0	0.018	0.011	28.581	0.010	0.010	0.000	0.000	0.000	0.000
222	B	245	ILE	0	0.037	0.023	31.822	0.006	0.006	0.000	0.000	0.000	0.000
223	B	246	ALA	0	-0.010	-0.009	34.894	0.005	0.005	0.000	0.000	0.000	0.000
224	B	247	SER	0	-0.066	-0.051	31.631	0.000	0.000	0.000	0.000	0.000	0.000
225	B	248	ASN	0	-0.080	-0.057	32.909	0.005	0.005	0.000	0.000	0.000	0.000
226	B	249	ILE	0	-0.016	0.009	36.180	0.004	0.004	0.000	0.000	0.000	0.000
227	B	250	ILE	0	0.005	-0.005	37.470	0.004	0.004	0.000	0.000	0.000	0.000
228	B	251	ASN	0	-0.052	-0.021	35.467	0.005	0.005	0.000	0.000	0.000	0.000
229	B	252	GLY	0	0.043	0.018	37.933	0.001	0.001	0.000	0.000	0.000	0.000
230	B	253	PHE	0	-0.023	-0.016	41.198	0.004	0.004	0.000	0.000	0.000	0.000
231	B	254	ALA	0	0.003	0.000	43.688	0.002	0.002	0.000	0.000	0.000	0.000
232	B	255	ILE	0	0.017	0.008	44.832	0.002	0.002	0.000	0.000	0.000	0.000
233	B	256	TYR	0	-0.004	-0.007	48.139	0.002	0.002	0.000	0.000	0.000	0.000
234	B	257	TYR	0	-0.059	-0.022	50.005	0.002	0.002	0.000	0.000	0.000	0.000
235	B	258	PHE	0	0.002	-0.006	49.114	0.001	0.001	0.000	0.000	0.000	0.000
236	B	259	THR	0	0.011	-0.002	53.445	0.001	0.001	0.000	0.000	0.000	0.000
237	B	260	TYR	0	-0.063	-0.019	55.068	0.002	0.002	0.000	0.000	0.000	0.000
238	B	261	VAL	0	-0.033	-0.010	56.912	0.001	0.001	0.000	0.000	0.000	0.000
239	B	262	ILE	0	-0.018	-0.020	58.767	0.001	0.001	0.000	0.000	0.000	0.000
240	B	263	GLY	0	-0.024	-0.005	59.447	0.001	0.001	0.000	0.000	0.000	0.000
241	B	264	ASP	-1	-0.841	-0.911	55.788	-0.040	-0.040	0.000	0.000	0.000	0.000
242	B	265	ALA	0	-0.013	-0.019	52.324	0.000	0.000	0.000	0.000	0.000	0.000
243	B	266	ASP	-1	-0.937	-0.955	50.970	-0.044	-0.044	0.000	0.000	0.000	0.000
244	B	267	LEU	0	-0.044	-0.033	51.568	0.000	0.000	0.000	0.000	0.000	0.000
245	B	268	PHE	0	-0.028	-0.010	45.869	-0.001	-0.001	0.000	0.000	0.000	0.000
246	B	269	PRO	0	0.007	-0.006	45.269	-0.003	-0.003	0.000	0.000	0.000	0.000
247	B	270	TYR	0	0.003	0.019	43.118	-0.004	-0.004	0.000	0.000	0.000	0.000
248	B	271	TYR	0	0.058	0.006	43.033	-0.004	-0.004	0.000	0.000	0.000	0.000
249	B	272	LEU	0	0.012	0.009	40.557	-0.003	-0.003	0.000	0.000	0.000	0.000
250	B	273	SER	0	0.008	0.002	38.766	-0.007	-0.007	0.000	0.000	0.000	0.000
251	B	274	TYR	0	-0.014	-0.005	37.941	-0.005	-0.005	0.000	0.000	0.000	0.000
252	B	275	ALA	0	0.035	0.023	37.771	-0.004	-0.004	0.000	0.000	0.000	0.000
253	B	276	GLY	0	0.033	0.014	34.222	-0.007	-0.007	0.000	0.000	0.000	0.000
254	B	277	ALA	0	-0.009	-0.004	33.248	-0.008	-0.008	0.000	0.000	0.000	0.000
255	B	278	ALA	0	0.030	0.014	33.652	-0.005	-0.005	0.000	0.000	0.000	0.000
256	B	279	ASN	0	0.016	0.009	30.366	-0.015	-0.015	0.000	0.000	0.000	0.000
257	B	280	LEU	0	0.010	0.013	27.797	-0.013	-0.013	0.000	0.000	0.000	0.000
258	B	281	LEU	0	-0.008	-0.008	28.387	-0.011	-0.011	0.000	0.000	0.000	0.000
259	B	282	THR	0	-0.008	-0.024	28.874	-0.008	-0.008	0.000	0.000	0.000	0.000
260	B	283	LEU	0	-0.019	0.010	22.721	-0.017	-0.017	0.000	0.000	0.000	0.000
261	B	284	ILE	0	-0.008	-0.007	23.869	-0.025	-0.025	0.000	0.000	0.000	0.000
262	B	285	VAL	0	-0.008	-0.011	25.256	-0.002	-0.002	0.000	0.000	0.000	0.000
263	B	286	PHE	0	0.044	0.006	23.965	-0.010	-0.010	0.000	0.000	0.000	0.000
264	B	287	PRO	0	-0.045	-0.026	19.858	-0.017	-0.017	0.000	0.000	0.000	0.000
265	B	288	ARG	1	0.916	0.959	21.643	0.173	0.173	0.000	0.000	0.000	0.000
266	B	289	LEU	0	0.009	0.010	24.180	0.002	0.002	0.000	0.000	0.000	0.000
267	B	290	VAL	0	0.007	0.001	21.935	0.005	0.005	0.000	0.000	0.000	0.000
268	B	291	LYS	1	0.943	0.992	19.492	0.246	0.246	0.000	0.000	0.000	0.000
269	B	292	MET	0	-0.049	-0.027	20.740	0.003	0.003	0.000	0.000	0.000	0.000
270	B	293	LEU	0	-0.003	0.010	22.341	0.017	0.017	0.000	0.000	0.000	0.000
271	B	294	SER	0	-0.003	0.006	21.369	-0.028	-0.028	0.000	0.000	0.000	0.000
272	B	295	ARG	1	0.940	0.947	17.690	0.371	0.371	0.000	0.000	0.000	0.000
273	B	296	ARG	1	0.871	0.928	22.226	0.211	0.211	0.000	0.000	0.000	0.000
274	B	297	ILE	0	0.017	0.006	24.101	0.012	0.012	0.000	0.000	0.000	0.000
275	B	298	LEU	0	0.006	0.008	25.186	0.011	0.011	0.000	0.000	0.000	0.000
276	B	299	TRP	0	-0.027	-0.029	24.727	0.012	0.012	0.000	0.000	0.000	0.000
277	B	300	ALA	0	0.023	0.025	27.080	0.010	0.010	0.000	0.000	0.000	0.000
278	B	301	GLY	0	0.024	0.015	30.143	0.010	0.010	0.000	0.000	0.000	0.000
279	B	302	ALA	0	0.003	-0.029	28.711	0.008	0.008	0.000	0.000	0.000	0.000
280	B	303	SER	0	-0.045	-0.037	30.300	0.004	0.004	0.000	0.000	0.000	0.000
281	B	304	VAL	0	-0.006	0.003	32.405	0.007	0.007	0.000	0.000	0.000	0.000
282	B	305	MET	0	-0.050	-0.004	31.331	0.003	0.003	0.000	0.000	0.000	0.000
283	B	306	PRO	0	0.030	0.013	34.008	0.006	0.006	0.000	0.000	0.000	0.000
284	B	307	VAL	0	0.005	0.014	37.038	0.006	0.006	0.000	0.000	0.000	0.000
285	B	308	LEU	0	-0.013	-0.010	39.065	0.005	0.005	0.000	0.000	0.000	0.000
286	B	309	SER	0	-0.050	-0.015	39.052	0.006	0.006	0.000	0.000	0.000	0.000
287	B	310	CYS	0	-0.059	-0.042	40.531	0.004	0.004	0.000	0.000	0.000	0.000
288	B	311	ALA	0	0.012	0.007	42.772	0.003	0.003	0.000	0.000	0.000	0.000
289	B	312	GLY	0	-0.020	0.004	44.988	0.003	0.003	0.000	0.000	0.000	0.000
290	B	313	LEU	0	-0.004	-0.007	45.613	0.001	0.001	0.000	0.000	0.000	0.000
291	B	314	PHE	0	-0.023	-0.020	49.210	0.002	0.002	0.000	0.000	0.000	0.000
292	B	315	ALA	0	0.018	0.018	51.018	0.001	0.001	0.000	0.000	0.000	0.000
293	B	316	MET	0	-0.023	0.001	54.034	0.001	0.001	0.000	0.000	0.000	0.000
294	B	317	ALA	0	-0.002	-0.022	55.963	0.000	0.000	0.000	0.000	0.000	0.000
295	B	318	LEU	0	-0.013	0.005	59.310	0.001	0.001	0.000	0.000	0.000	0.000
296	B	319	ALA	0	0.021	0.006	62.228	0.000	0.000	0.000	0.000	0.000	0.000
297	B	320	ASP	-1	-0.921	-0.961	62.960	-0.034	-0.034	0.000	0.000	0.000	0.000
298	B	321	ILE	0	0.022	0.008	63.589	0.001	0.001	0.000	0.000	0.000	0.000
299	B	322	HIS	0	0.014	0.000	60.033	0.000	0.000	0.000	0.000	0.000	0.000
300	B	323	ASN	0	-0.001	0.016	59.067	-0.002	-0.002	0.000	0.000	0.000	0.000
301	B	324	ALA	0	0.085	0.028	57.833	-0.001	-0.001	0.000	0.000	0.000	0.000
302	B	325	ALA	0	-0.014	0.000	56.649	-0.001	-0.001	0.000	0.000	0.000	0.000
303	B	326	LEU	0	-0.041	-0.030	54.859	-0.002	-0.002	0.000	0.000	0.000	0.000
304	B	327	ILE	0	0.004	0.000	53.347	-0.002	-0.002	0.000	0.000	0.000	0.000
305	B	328	VAL	0	0.017	0.004	52.006	-0.002	-0.002	0.000	0.000	0.000	0.000
306	B	329	ALA	0	-0.016	0.002	49.900	-0.002	-0.002	0.000	0.000	0.000	0.000
307	B	330	ALA	0	-0.007	0.008	47.978	-0.003	-0.003	0.000	0.000	0.000	0.000
308	B	331	GLY	0	0.030	0.012	44.639	0.001	0.001	0.000	0.000	0.000	0.000
309	B	332	ILE	0	-0.021	-0.004	42.199	-0.005	-0.005	0.000	0.000	0.000	0.000
310	B	333	PHE	0	0.039	0.000	37.884	-0.004	-0.004	0.000	0.000	0.000	0.000
311	B	334	LEU	0	-0.030	-0.001	39.010	-0.005	-0.005	0.000	0.000	0.000	0.000
312	B	335	ASN	0	-0.011	-0.021	37.203	-0.008	-0.008	0.000	0.000	0.000	0.000
313	B	336	ILE	0	0.017	0.017	33.863	-0.006	-0.006	0.000	0.000	0.000	0.000
314	B	337	GLY	0	-0.043	-0.004	33.198	-0.008	-0.008	0.000	0.000	0.000	0.000
315	B	338	THR	0	-0.036	-0.017	30.712	-0.005	-0.005	0.000	0.000	0.000	0.000
316	B	339	ALA	0	0.052	0.021	27.419	0.002	0.002	0.000	0.000	0.000	0.000
317	B	340	LEU	0	-0.044	-0.027	22.321	-0.012	-0.012	0.000	0.000	0.000	0.000
318	B	341	PHE	0	0.018	0.014	24.191	-0.017	-0.017	0.000	0.000	0.000	0.000
319	B	342	TRP	0	0.129	0.077	23.502	-0.015	-0.015	0.000	0.000	0.000	0.000
320	B	343	VAL	0	-0.028	-0.023	18.589	-0.015	-0.015	0.000	0.000	0.000	0.000
321	B	344	LEU	0	0.027	0.002	19.515	-0.030	-0.030	0.000	0.000	0.000	0.000
322	B	345	GLN	0	-0.019	0.009	21.351	-0.002	-0.002	0.000	0.000	0.000	0.000
323	B	346	VAL	0	-0.031	-0.009	17.087	-0.005	-0.005	0.000	0.000	0.000	0.000
324	B	347	ILE	0	0.011	0.000	14.832	-0.022	-0.022	0.000	0.000	0.000	0.000
325	B	348	MET	0	0.011	0.029	17.751	-0.008	-0.008	0.000	0.000	0.000	0.000
326	B	349	VAL	0	0.004	-0.005	19.014	0.012	0.012	0.000	0.000	0.000	0.000
327	B	350	ALA	0	0.063	0.030	14.614	0.002	0.002	0.000	0.000	0.000	0.000
328	B	351	ASP	-1	-0.883	-0.939	16.348	-0.334	-0.334	0.000	0.000	0.000	0.000
329	B	352	THR	0	-0.038	-0.040	18.564	0.020	0.020	0.000	0.000	0.000	0.000
330	B	353	VAL	0	0.028	0.033	16.152	0.021	0.021	0.000	0.000	0.000	0.000
331	B	354	ASP	-1	-0.817	-0.914	13.743	-0.470	-0.470	0.000	0.000	0.000	0.000
332	B	355	TYR	0	-0.014	-0.025	16.396	0.018	0.018	0.000	0.000	0.000	0.000
333	B	356	GLY	0	-0.020	-0.005	19.041	0.025	0.025	0.000	0.000	0.000	0.000
334	B	357	GLU	-1	-0.889	-0.934	14.311	-0.276	-0.276	0.000	0.000	0.000	0.000
335	B	358	PHE	0	0.025	0.007	7.954	0.022	0.022	0.000	0.000	0.000	0.000
336	B	359	LYS	1	0.825	0.919	13.312	0.201	0.201	0.000	0.000	0.000	0.000
337	B	360	LEU	0	0.001	0.011	16.158	0.031	0.031	0.000	0.000	0.000	0.000
338	B	361	ASN	0	-0.116	-0.062	11.175	0.041	0.041	0.000	0.000	0.000	0.000
339	B	362	ILE	0	0.037	0.031	11.163	-0.007	-0.007	0.000	0.000	0.000	0.000
340	B	363	ARG	1	0.804	0.889	8.883	0.452	0.452	0.000	0.000	0.000	0.000
341	B	364	CYS	0	0.008	0.016	10.347	0.092	0.092	0.000	0.000	0.000	0.000
342	B	365	GLU	-1	-0.772	-0.851	12.756	-0.395	-0.395	0.000	0.000	0.000	0.000
343	B	366	SER	0	-0.022	-0.019	15.399	0.013	0.013	0.000	0.000	0.000	0.000
344	B	367	ILE	0	0.033	0.012	19.221	0.006	0.006	0.000	0.000	0.000	0.000
345	B	368	ALA	0	0.017	-0.009	22.389	0.006	0.006	0.000	0.000	0.000	0.000
346	B	369	TYR	0	-0.052	-0.044	17.555	0.020	0.020	0.000	0.000	0.000	0.000
347	B	370	SER	0	0.006	0.019	23.790	-0.004	-0.004	0.000	0.000	0.000	0.000
348	B	371	VAL	0	-0.001	0.016	25.694	0.004	0.004	0.000	0.000	0.000	0.000
349	B	372	GLN	0	-0.028	-0.029	23.676	0.002	0.002	0.000	0.000	0.000	0.000
350	B	373	THR	0	0.001	-0.006	25.508	-0.002	-0.002	0.000	0.000	0.000	0.000
351	B	374	MET	0	-0.044	0.010	27.160	0.002	0.002	0.000	0.000	0.000	0.000
352	B	375	VAL	0	0.076	0.034	31.225	0.004	0.004	0.000	0.000	0.000	0.000
353	B	376	VAL	0	-0.068	-0.018	29.532	0.005	0.005	0.000	0.000	0.000	0.000
354	B	377	LYS	1	0.897	0.959	31.774	0.108	0.108	0.000	0.000	0.000	0.000
355	B	378	GLY	0	0.081	0.060	35.803	0.005	0.005	0.000	0.000	0.000	0.000
356	B	379	GLY	0	0.042	0.022	36.808	0.004	0.004	0.000	0.000	0.000	0.000
357	B	380	SER	0	-0.043	-0.031	37.252	0.003	0.003	0.000	0.000	0.000	0.000
358	B	381	ALA	0	0.046	0.019	39.071	0.003	0.003	0.000	0.000	0.000	0.000
359	B	382	PHE	0	0.007	0.000	40.419	0.004	0.004	0.000	0.000	0.000	0.000
360	B	383	ALA	0	0.010	-0.007	40.880	0.003	0.003	0.000	0.000	0.000	0.000
361	B	384	ALA	0	-0.007	-0.001	42.879	0.002	0.002	0.000	0.000	0.000	0.000
362	B	385	PHE	0	0.006	0.007	45.304	0.003	0.003	0.000	0.000	0.000	0.000
363	B	386	PHE	0	-0.005	0.000	44.574	0.001	0.001	0.000	0.000	0.000	0.000
364	B	387	ILE	0	0.010	-0.009	44.984	0.001	0.001	0.000	0.000	0.000	0.000
365	B	388	ALA	0	0.037	0.026	47.593	0.001	0.001	0.000	0.000	0.000	0.000
366	B	389	LEU	0	-0.025	-0.014	48.356	0.002	0.002	0.000	0.000	0.000	0.000
367	B	390	VAL	0	-0.035	-0.020	46.613	0.001	0.001	0.000	0.000	0.000	0.000
368	B	391	LEU	0	-0.011	-0.007	50.016	0.000	0.000	0.000	0.000	0.000	0.000
369	B	392	GLY	0	-0.015	-0.001	52.742	0.002	0.002	0.000	0.000	0.000	0.000
370	B	393	LEU	0	-0.070	-0.018	51.397	0.001	0.001	0.000	0.000	0.000	0.000
371	B	394	ILE	0	-0.042	-0.024	51.486	0.001	0.001	0.000	0.000	0.000	0.000
372	B	395	GLY	0	0.067	0.025	53.722	-0.001	-0.001	0.000	0.000	0.000	0.000
373	B	396	TYR	0	-0.045	-0.024	56.446	0.001	0.001	0.000	0.000	0.000	0.000
374	B	397	THR	0	0.021	0.008	56.798	0.001	0.001	0.000	0.000	0.000	0.000
375	B	398	PRO	0	0.022	0.011	58.574	-0.001	-0.001	0.000	0.000	0.000	0.000
376	B	399	ASN	0	-0.075	-0.041	56.125	0.000	0.000	0.000	0.000	0.000	0.000
377	B	400	VAL	0	0.055	0.043	57.915	0.000	0.000	0.000	0.000	0.000	0.000
378	B	401	ALA	0	0.024	0.014	55.703	-0.001	-0.001	0.000	0.000	0.000	0.000
379	B	402	GLN	0	0.046	0.009	56.613	0.002	0.002	0.000	0.000	0.000	0.000
380	B	403	SER	0	0.026	0.010	55.762	-0.002	-0.002	0.000	0.000	0.000	0.000
381	B	404	ALA	0	0.021	0.000	52.760	0.000	0.000	0.000	0.000	0.000	0.000
382	B	405	GLN	0	0.027	0.017	49.153	-0.001	-0.001	0.000	0.000	0.000	0.000
383	B	406	THR	0	-0.038	-0.021	53.810	-0.001	-0.001	0.000	0.000	0.000	0.000
384	B	407	LEU	0	-0.036	-0.001	53.918	0.001	0.001	0.000	0.000	0.000	0.000
385	B	408	GLN	0	-0.079	-0.041	49.748	0.000	0.000	0.000	0.000	0.000	0.000
386	B	409	GLY	0	0.049	0.040	54.247	0.000	0.000	0.000	0.000	0.000	0.000
387	B	410	MET	0	-0.016	-0.010	50.431	-0.001	-0.001	0.000	0.000	0.000	0.000
388	B	411	GLN	0	0.025	0.002	50.654	0.000	0.000	0.000	0.000	0.000	0.000
389	B	412	PHE	0	0.053	0.015	48.963	-0.003	-0.003	0.000	0.000	0.000	0.000
390	B	413	ILE	0	0.012	0.011	47.747	-0.003	-0.003	0.000	0.000	0.000	0.000
391	B	414	MET	0	0.010	0.022	44.185	-0.003	-0.003	0.000	0.000	0.000	0.000
392	B	415	ILE	0	0.025	0.000	43.057	-0.004	-0.004	0.000	0.000	0.000	0.000
393	B	416	VAL	0	0.005	0.005	43.180	-0.003	-0.003	0.000	0.000	0.000	0.000
394	B	417	LEU	0	0.024	0.025	41.216	-0.002	-0.002	0.000	0.000	0.000	0.000
395	B	418	PRO	0	-0.001	0.004	38.635	-0.004	-0.004	0.000	0.000	0.000	0.000
396	B	419	VAL	0	0.001	0.009	38.985	-0.005	-0.005	0.000	0.000	0.000	0.000
397	B	420	LEU	0	0.005	0.024	40.132	-0.001	-0.001	0.000	0.000	0.000	0.000
398	B	421	PHE	0	0.030	-0.012	36.437	-0.004	-0.004	0.000	0.000	0.000	0.000
399	B	422	PHE	0	0.007	0.008	32.742	-0.009	-0.009	0.000	0.000	0.000	0.000
400	B	423	MET	0	0.012	0.014	35.093	-0.005	-0.005	0.000	0.000	0.000	0.000
401	B	424	MET	0	-0.045	-0.024	35.245	-0.004	-0.004	0.000	0.000	0.000	0.000
402	B	425	THR	0	-0.043	-0.054	30.446	-0.007	-0.007	0.000	0.000	0.000	0.000
403	B	426	LEU	0	0.012	0.016	31.303	-0.009	-0.009	0.000	0.000	0.000	0.000
404	B	427	VAL	0	0.005	-0.007	32.406	-0.005	-0.005	0.000	0.000	0.000	0.000
405	B	428	LEU	0	-0.025	-0.012	31.455	-0.001	-0.001	0.000	0.000	0.000	0.000
406	B	429	TYR	0	0.047	0.020	24.201	-0.014	-0.014	0.000	0.000	0.000	0.000
407	B	430	PHE	0	-0.020	0.006	28.943	-0.007	-0.007	0.000	0.000	0.000	0.000
408	B	431	ARG	1	0.956	0.971	30.439	0.095	0.095	0.000	0.000	0.000	0.000
409	B	432	TYR	0	0.016	-0.006	26.771	-0.010	-0.010	0.000	0.000	0.000	0.000
410	B	433	TYR	0	0.040	0.035	21.278	0.005	0.005	0.000	0.000	0.000	0.000
411	B	434	ARG	1	0.834	0.910	22.280	0.178	0.178	0.000	0.000	0.000	0.000
412	B	435	LEU	0	0.047	0.029	19.192	-0.002	-0.002	0.000	0.000	0.000	0.000
413	B	436	ASN	0	-0.075	-0.023	17.913	-0.020	-0.020	0.000	0.000	0.000	0.000
414	B	437	GLY	0	0.032	0.000	17.264	0.031	0.031	0.000	0.000	0.000	0.000
415	B	438	ASP	-1	-0.803	-0.899	15.395	-0.230	-0.230	0.000	0.000	0.000	0.000
416	B	439	MET	0	-0.016	-0.008	15.821	0.014	0.014	0.000	0.000	0.000	0.000
417	B	440	LEU	0	0.074	0.027	17.009	0.000	0.000	0.000	0.000	0.000	0.000
418	B	441	ARG	1	0.853	0.910	8.578	0.436	0.436	0.000	0.000	0.000	0.000
419	B	442	LYS	1	0.822	0.904	15.040	0.130	0.130	0.000	0.000	0.000	0.000
420	B	443	ILE	0	0.012	-0.004	17.054	0.013	0.013	0.000	0.000	0.000	0.000
421	B	444	GLN	0	0.009	0.000	17.261	0.006	0.006	0.000	0.000	0.000	0.000
422	B	445	ILE	0	0.001	0.001	14.168	0.005	0.005	0.000	0.000	0.000	0.000
423	B	446	HIS	0	-0.028	-0.017	18.769	-0.006	-0.006	0.000	0.000	0.000	0.000
424	B	447	LEU	0	-0.046	-0.009	22.014	0.003	0.003	0.000	0.000	0.000	0.000
425	B	448	LEU	0	-0.044	-0.015	19.406	0.010	0.010	0.000	0.000	0.000	0.000
426	B	449	ASP	-1	-0.846	-0.898	21.586	-0.103	-0.103	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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