FMO DATABASE

FMODB ID: 85NRY

Calculation Name: 4G2M-A-Xray372

Preferred Name:

Target Type:

Ligand Name: s-hydroxycysteine

ligand 3-letter code: CSO

PDB ID: 4G2M

Chain ID: A

ChEMBL ID:

UniProt ID: A4ZKE4

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	419
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7506912.6229
FMO2-HF: Nuclear repulsion	7343432.39874
FMO2-HF: Total energy	-163480.22416
FMO2-MP2: Total energy	-163957.194449

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.
-19.006	-12.157	5.399	-4.284	-7.966	-0.008

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 : 0.041 / q_NPA : 0.019

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	ILE	0	-0.010	-0.009	3.496	-3.346	-1.489	0.016	-0.912	-0.960	0.002
4	A	4	GLU	-1	-0.851	-0.903	6.130	-0.057	-0.057	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.020	0.007	9.294	-0.137	-0.137	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.759	0.856	11.186	0.746	0.746	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.791	-0.892	14.765	-0.155	-0.155	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.102	-0.063	17.398	0.002	0.002	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.001	0.005	19.942	0.014	0.014	0.000	0.000	0.000	0.000
10	A	10	MET	0	-0.023	0.009	23.375	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.011	-0.001	24.542	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.986	1.009	27.247	0.064	0.064	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.005	0.002	30.958	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.012	0.003	33.243	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.066	-0.029	34.453	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.900	-0.952	37.521	-0.058	-0.058	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.025	-0.008	36.413	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.045	-0.020	39.676	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.041	0.033	40.821	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.824	0.880	40.897	0.036	0.036	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.013	-0.009	40.364	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.039	-0.018	36.759	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	TRP	0	0.068	0.022	39.077	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.015	-0.011	36.154	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.009	-0.015	38.784	0.004	0.004	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.013	-0.020	39.092	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.022	0.005	36.483	0.005	0.005	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.806	-0.856	34.776	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.012	0.001	34.797	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.010	0.016	34.852	0.007	0.007	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.027	0.001	30.358	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.001	-0.006	26.378	0.007	0.007	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.037	-0.028	25.931	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.013	-0.002	22.538	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	35	HIS	0	-0.053	-0.035	22.974	0.012	0.012	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.051	-0.020	19.181	0.024	0.024	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.007	0.018	16.209	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.020	-0.013	17.200	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.041	0.017	11.754	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.005	0.005	15.135	0.034	0.034	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.051	0.012	9.368	-0.066	-0.066	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.016	-0.023	14.231	0.085	0.085	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.814	0.858	12.265	0.879	0.879	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.005	0.017	14.767	0.069	0.069	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.017	-0.004	17.595	0.021	0.021	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.019	-0.004	20.271	0.039	0.039	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.018	-0.013	21.706	0.020	0.020	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.014	-0.005	21.343	-0.040	-0.040	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.024	0.028	21.473	-0.030	-0.030	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.003	0.002	15.571	0.026	0.026	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.030	0.008	17.375	-0.051	-0.051	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.798	-0.881	18.794	-0.365	-0.365	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.046	0.026	18.750	0.031	0.031	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.770	0.869	20.714	0.233	0.233	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.009	-0.005	24.399	0.024	0.024	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.013	0.003	19.497	0.022	0.022	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.833	0.911	20.833	0.291	0.291	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.781	-0.870	24.874	-0.168	-0.168	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.031	-0.013	26.423	0.019	0.019	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.019	-0.005	23.549	0.015	0.015	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.007	-0.019	27.105	0.017	0.017	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.892	0.932	29.951	0.175	0.175	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.082	0.028	29.195	0.011	0.011	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.066	-0.042	27.938	0.011	0.011	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.002	0.019	31.930	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.028	-0.010	34.555	0.009	0.009	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.021	-0.022	32.272	0.007	0.007	0.000	0.000	0.000	0.000
68	A	68	TYR	0	0.083	0.042	33.228	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.017	-0.023	34.494	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	MET	0	-0.022	0.005	28.082	0.010	0.010	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.037	-0.005	29.625	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.041	0.032	31.453	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.801	0.885	28.799	0.028	0.028	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.005	-0.001	31.007	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.863	0.937	33.786	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.876	0.921	36.178	-0.040	-0.040	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.815	-0.902	40.027	0.010	0.010	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.914	-0.968	43.597	0.017	0.017	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.940	-0.953	45.934	0.017	0.017	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.034	-0.008	42.451	0.004	0.004	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.773	0.872	40.651	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.013	-0.010	34.260	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.799	-0.875	37.897	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.032	-0.026	33.338	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.854	-0.916	36.383	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	86	CYS	0	-0.070	-0.034	35.970	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.025	-0.039	34.618	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.036	0.031	34.722	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.838	-0.925	31.309	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.042	-0.029	29.560	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.046	-0.023	24.046	0.013	0.013	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.008	0.000	20.112	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.008	-0.004	19.205	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.011	0.005	14.815	0.019	0.019	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.738	-0.857	15.376	-0.381	-0.381	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.009	-0.003	10.393	0.063	0.063	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.824	-0.893	8.428	-1.351	-1.351	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.030	0.012	3.481	-0.679	-0.333	0.020	-0.117	-0.250	0.000
99	A	99	ASP	-1	-0.850	-0.937	2.302	-2.446	-2.022	1.329	-0.337	-1.416	-0.001
100	A	100	GLY	0	0.019	0.027	2.445	-3.883	-1.991	1.860	-1.448	-2.305	-0.007
101	A	101	VAL	0	-0.063	-0.054	3.070	2.772	2.370	0.090	0.735	-0.423	-0.001
102	A	102	VAL	0	0.020	0.007	6.038	-0.156	-0.156	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.789	-0.873	8.646	-1.135	-1.135	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.844	-0.908	3.176	-8.262	-6.649	0.110	-0.834	-0.889	-0.007
105	A	105	PHE	0	-0.049	-0.027	5.249	0.258	0.258	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.003	-0.001	8.086	0.337	0.337	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.870	-0.932	11.319	-0.217	-0.217	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.053	-0.029	11.009	0.051	0.051	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.029	0.016	12.697	0.081	0.081	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.033	0.007	12.241	0.023	0.023	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.011	-0.029	10.335	0.130	0.130	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.012	-0.015	10.419	-0.078	-0.078	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.814	-0.889	4.872	3.835	3.962	-0.001	-0.007	-0.120	0.000
114	A	114	LEU	0	-0.004	0.004	7.148	-0.136	-0.136	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.845	0.902	9.460	-0.293	-0.293	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.769	0.867	2.262	-8.901	-7.909	1.975	-1.364	-1.603	0.006
117	A	117	LEU	0	-0.010	0.003	7.161	-0.225	-0.225	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.048	-0.017	10.312	-0.050	-0.050	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.026	0.021	13.582	0.079	0.079	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.008	0.001	15.268	0.022	0.022	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.005	-0.015	16.783	-0.035	-0.035	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.798	-0.868	20.648	0.176	0.176	0.000	0.000	0.000	0.000
123	A	123	TYR	0	-0.021	-0.027	21.140	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.046	-0.040	25.184	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.087	-0.045	25.902	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.021	0.022	29.454	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.032	-0.026	30.678	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.013	-0.019	31.325	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.059	-0.027	29.071	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.027	-0.033	25.412	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.021	0.008	24.875	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.020	-0.012	25.771	0.010	0.010	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.029	-0.020	22.434	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.021	0.000	18.963	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.000	-0.006	18.620	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.024	-0.011	10.527	0.122	0.122	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.003	0.004	14.426	-0.024	-0.024	0.000	0.000	0.000	0.000
138	A	138	THR	0	0.006	0.013	7.797	0.042	0.042	0.000	0.000	0.000	0.000
139	A	139	TYR	0	-0.014	-0.032	10.831	-0.055	-0.055	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.010	-0.018	5.073	-0.234	-0.234	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.835	0.923	5.789	2.666	2.666	0.000	0.000	0.000	0.000
142	A	142	CYS	0	-0.029	-0.008	8.219	0.232	0.232	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.006	0.001	10.815	0.184	0.184	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.014	-0.005	12.097	0.138	0.138	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.003	-0.003	11.489	-0.141	-0.141	0.000	0.000	0.000	0.000
146	A	146	SER	0	0.020	-0.002	10.566	-0.030	-0.030	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.017	0.024	12.529	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.034	0.013	14.220	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.016	-0.012	15.131	0.022	0.022	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.039	0.012	18.175	0.027	0.027	0.000	0.000	0.000	0.000
151	A	151	MET	0	-0.024	-0.002	19.826	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	152	ARG	0	0.094	0.093	23.649	0.029	0.029	0.000	0.000	0.000	0.000
153	A	153	HIS	0	-0.003	-0.016	26.354	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	154	HIS	0	0.020	0.006	28.202	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.029	0.020	28.747	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.007	0.014	29.700	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.737	-0.822	29.292	-0.046	-0.046	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.056	0.013	26.521	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	159	PHE	0	-0.052	-0.017	27.321	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.013	-0.023	30.036	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.015	0.014	27.030	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.015	-0.019	23.600	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.046	-0.013	26.837	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	164	PHE	0	0.034	0.037	25.985	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	165	ILE	0	0.010	0.005	22.395	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	166	ASN	0	0.002	-0.011	25.692	-0.028	-0.028	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.008	0.011	27.464	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	168	TRP	0	-0.035	-0.022	20.470	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.048	-0.044	25.133	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.810	-0.913	26.461	-0.182	-0.182	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.064	-0.012	29.862	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.034	-0.002	25.626	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.789	0.883	27.668	0.213	0.213	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.021	-0.005	29.564	0.007	0.007	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.064	-0.019	32.510	0.013	0.013	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.837	-0.930	34.028	-0.118	-0.118	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.040	-0.042	33.791	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.012	-0.001	34.273	0.008	0.008	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.037	-0.015	36.345	0.006	0.006	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.029	0.022	36.658	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.000	0.008	35.576	0.004	0.004	0.000	0.000	0.000	0.000
182	A	182	PHE	0	0.004	0.003	37.620	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.006	-0.003	37.280	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.810	-0.892	39.924	-0.023	-0.023	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.829	0.907	33.844	0.028	0.028	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.064	-0.057	41.413	0.004	0.004	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.028	-0.011	43.404	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.053	-0.028	39.591	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.959	0.981	43.659	0.011	0.011	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.013	0.017	46.143	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.788	0.866	47.823	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.902	-0.937	51.550	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	PRO	0	-0.006	-0.011	54.241	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	PRO	0	-0.031	-0.003	50.226	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLN	0	-0.037	-0.034	52.072	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	PRO	0	-0.031	-0.007	48.572	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	GLN	0	0.002	-0.009	50.249	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	PHE	0	-0.032	-0.016	47.662	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	GLN	0	0.013	0.008	46.835	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	HIS	0	0.023	0.032	42.520	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.041	0.021	40.300	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.824	-0.892	37.455	0.019	0.019	0.000	0.000	0.000	0.000
203	A	203	TYR	0	-0.002	-0.010	36.280	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	GLN	0	0.027	0.015	38.970	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	PRO	0	0.010	0.016	36.997	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	PRO	0	-0.033	-0.021	35.592	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	PRO	0	0.000	0.008	38.672	0.007	0.007	0.000	0.000	0.000	0.000
208	A	223	GLU	-1	-0.851	-0.923	18.494	0.467	0.467	0.000	0.000	0.000	0.000
209	A	224	THR	0	-0.094	-0.053	18.321	-0.062	-0.062	0.000	0.000	0.000	0.000
210	A	225	ALA	0	0.010	0.012	17.181	0.046	0.046	0.000	0.000	0.000	0.000
211	A	226	VAL	0	-0.014	-0.030	15.329	-0.027	-0.027	0.000	0.000	0.000	0.000
212	A	227	SER	0	-0.011	0.004	15.780	0.015	0.015	0.000	0.000	0.000	0.000
213	A	228	ILE	0	0.003	-0.006	16.223	0.010	0.010	0.000	0.000	0.000	0.000
214	A	229	PHE	0	0.035	0.024	18.760	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	230	LYS	1	0.886	0.944	21.883	0.213	0.213	0.000	0.000	0.000	0.000
216	A	231	LEU	0	0.016	0.020	23.469	0.013	0.013	0.000	0.000	0.000	0.000
217	A	232	THR	0	-0.001	-0.047	27.289	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	233	ARG	1	0.886	0.941	29.140	0.143	0.143	0.000	0.000	0.000	0.000
219	A	234	GLU	-1	-0.802	-0.879	32.253	-0.109	-0.109	0.000	0.000	0.000	0.000
220	A	235	GLN	0	0.064	0.042	28.690	0.001	0.001	0.000	0.000	0.000	0.000
221	A	236	ILE	0	0.040	0.019	29.569	0.011	0.011	0.000	0.000	0.000	0.000
222	A	237	SER	0	-0.046	-0.017	33.183	0.010	0.010	0.000	0.000	0.000	0.000
223	A	238	ALA	0	0.015	-0.003	35.940	0.006	0.006	0.000	0.000	0.000	0.000
224	A	239	LEU	0	0.013	0.006	32.604	0.006	0.006	0.000	0.000	0.000	0.000
225	A	240	LYS	1	0.927	0.962	36.278	0.057	0.057	0.000	0.000	0.000	0.000
226	A	241	ALA	0	-0.039	-0.018	38.500	0.004	0.004	0.000	0.000	0.000	0.000
227	A	242	LYS	1	0.945	0.977	36.936	0.020	0.020	0.000	0.000	0.000	0.000
228	A	243	SER	0	-0.023	-0.015	41.450	0.004	0.004	0.000	0.000	0.000	0.000
229	A	244	LYS	1	0.926	0.968	43.361	0.036	0.036	0.000	0.000	0.000	0.000
230	A	245	GLU	-1	-0.871	-0.942	41.678	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	246	ASP	-1	-0.897	-0.954	46.079	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	247	GLY	0	-0.020	0.000	49.325	0.001	0.001	0.000	0.000	0.000	0.000
233	A	248	ASN	0	-0.074	-0.031	45.974	0.001	0.001	0.000	0.000	0.000	0.000
234	A	249	THR	0	-0.002	-0.009	49.053	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	250	ILE	0	-0.020	0.001	46.406	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	251	SER	0	-0.021	-0.011	44.567	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	252	TYR	0	0.058	0.037	40.776	0.000	0.000	0.000	0.000	0.000	0.000
238	A	253	SER	0	-0.054	-0.077	37.991	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	254	SER	0	0.020	-0.024	35.029	0.005	0.005	0.000	0.000	0.000	0.000
240	A	255	TYR	0	0.027	0.028	30.536	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	256	GLU	-1	-0.729	-0.823	33.931	-0.027	-0.027	0.000	0.000	0.000	0.000
242	A	257	MET	0	-0.015	-0.001	36.317	0.007	0.007	0.000	0.000	0.000	0.000
243	A	258	LEU	0	-0.017	0.006	28.641	0.004	0.004	0.000	0.000	0.000	0.000
244	A	259	ALA	0	0.010	-0.003	31.480	0.006	0.006	0.000	0.000	0.000	0.000
245	A	260	GLY	0	0.049	0.013	32.535	0.008	0.008	0.000	0.000	0.000	0.000
246	A	261	HIS	0	-0.034	-0.027	31.394	0.011	0.011	0.000	0.000	0.000	0.000
247	A	262	VAL	0	0.012	0.009	28.014	0.006	0.006	0.000	0.000	0.000	0.000
248	A	263	TRP	0	0.005	-0.012	30.510	0.006	0.006	0.000	0.000	0.000	0.000
249	A	264	ARG	1	0.898	0.949	32.613	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	265	CYS	0	-0.023	-0.009	29.989	0.005	0.005	0.000	0.000	0.000	0.000
251	A	266	ALA	0	-0.011	-0.018	29.141	0.009	0.009	0.000	0.000	0.000	0.000
252	A	267	CYS	0	-0.095	-0.039	30.212	0.011	0.011	0.000	0.000	0.000	0.000
253	A	268	LYS	1	0.971	1.001	33.316	-0.015	-0.015	0.000	0.000	0.000	0.000
254	A	269	ALA	0	-0.085	-0.043	28.437	0.003	0.003	0.000	0.000	0.000	0.000
255	A	270	ARG	1	0.791	0.864	27.913	-0.085	-0.085	0.000	0.000	0.000	0.000
256	A	271	GLY	0	-0.033	0.011	31.143	0.007	0.007	0.000	0.000	0.000	0.000
257	A	272	LEU	0	-0.051	-0.028	33.480	0.003	0.003	0.000	0.000	0.000	0.000
258	A	273	GLU	-1	-0.852	-0.918	36.568	0.069	0.069	0.000	0.000	0.000	0.000
259	A	274	VAL	0	-0.024	-0.028	40.338	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	275	ASP	-1	-0.899	-0.962	42.908	0.050	0.050	0.000	0.000	0.000	0.000
261	A	276	GLN	0	0.038	0.027	36.400	0.000	0.000	0.000	0.000	0.000	0.000
262	A	277	GLY	0	-0.019	-0.006	40.325	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	278	THR	0	-0.020	-0.029	34.744	0.004	0.004	0.000	0.000	0.000	0.000
264	A	279	LYS	1	0.920	0.946	35.684	-0.061	-0.061	0.000	0.000	0.000	0.000
265	A	280	LEU	0	0.014	0.020	31.716	0.006	0.006	0.000	0.000	0.000	0.000
266	A	281	TYR	0	0.035	0.018	31.708	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	282	ILE	0	0.010	-0.002	31.449	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	283	ALA	0	0.009	0.011	29.978	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	284	THR	0	-0.037	-0.029	31.977	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	285	ASP	-1	-0.787	-0.872	33.573	-0.051	-0.051	0.000	0.000	0.000	0.000
271	A	286	GLY	0	0.073	0.025	35.627	0.001	0.001	0.000	0.000	0.000	0.000
272	A	287	ARG	1	0.795	0.861	33.185	0.056	0.056	0.000	0.000	0.000	0.000
273	A	288	ALA	0	0.031	0.011	39.457	0.000	0.000	0.000	0.000	0.000	0.000
274	A	289	ARG	1	0.779	0.906	39.057	0.026	0.026	0.000	0.000	0.000	0.000
275	A	290	LEU	0	0.027	0.019	41.488	0.002	0.002	0.000	0.000	0.000	0.000
276	A	291	ARG	1	0.829	0.917	44.835	0.029	0.029	0.000	0.000	0.000	0.000
277	A	292	PRO	0	0.049	0.014	48.408	0.003	0.003	0.000	0.000	0.000	0.000
278	A	293	SER	0	0.005	0.009	43.963	0.001	0.001	0.000	0.000	0.000	0.000
279	A	294	LEU	0	-0.019	-0.010	39.766	0.000	0.000	0.000	0.000	0.000	0.000
280	A	295	PRO	0	0.008	0.006	42.390	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	296	PRO	0	-0.009	-0.002	39.974	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	297	GLY	0	0.077	0.034	36.680	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	298	TYR	0	-0.044	-0.004	36.754	0.000	0.000	0.000	0.000	0.000	0.000
284	A	299	PHE	0	0.056	0.031	31.246	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	300	GLY	0	0.070	0.020	34.571	0.006	0.006	0.000	0.000	0.000	0.000
286	A	301	ASN	0	-0.079	-0.046	31.834	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	302	VAL	0	-0.010	-0.009	34.429	0.002	0.002	0.000	0.000	0.000	0.000
288	A	303	ILE	0	-0.053	-0.018	31.143	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	304	PHE	0	0.099	0.051	34.577	0.005	0.005	0.000	0.000	0.000	0.000
290	A	305	THR	0	-0.071	-0.054	34.282	0.002	0.002	0.000	0.000	0.000	0.000
291	A	306	ALA	0	0.042	0.046	36.325	0.002	0.002	0.000	0.000	0.000	0.000
292	A	307	THR	0	0.009	-0.010	36.217	0.002	0.002	0.000	0.000	0.000	0.000
293	A	308	PRO	0	-0.001	0.014	36.850	0.002	0.002	0.000	0.000	0.000	0.000
294	A	309	ILE	0	0.009	-0.001	38.224	0.005	0.005	0.000	0.000	0.000	0.000
295	A	310	ALA	0	-0.042	-0.027	39.584	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	311	ILE	0	0.029	0.031	40.880	0.004	0.004	0.000	0.000	0.000	0.000
297	A	312	ALA	0	0.062	0.025	37.885	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	313	GLY	0	0.045	0.026	39.419	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	314	ASP	-1	-0.837	-0.887	42.161	0.016	0.016	0.000	0.000	0.000	0.000
300	A	315	LEU	0	-0.021	-0.015	36.899	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	316	GLU	-1	-0.885	-0.949	36.902	0.040	0.040	0.000	0.000	0.000	0.000
302	A	317	PHE	0	-0.076	-0.029	39.711	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	318	LYS	1	0.842	0.916	42.342	-0.018	-0.018	0.000	0.000	0.000	0.000
304	A	319	PRO	0	0.048	0.027	41.693	0.001	0.001	0.000	0.000	0.000	0.000
305	A	320	VAL	0	-0.014	-0.003	36.852	0.002	0.002	0.000	0.000	0.000	0.000
306	A	321	TRP	0	-0.016	-0.027	39.274	0.000	0.000	0.000	0.000	0.000	0.000
307	A	322	TYR	0	-0.029	-0.017	41.654	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	323	ALA	0	0.054	0.036	37.187	0.001	0.001	0.000	0.000	0.000	0.000
309	A	324	ALA	0	-0.018	-0.008	38.300	0.000	0.000	0.000	0.000	0.000	0.000
310	A	325	SER	0	-0.046	-0.031	39.246	0.000	0.000	0.000	0.000	0.000	0.000
311	A	326	LYS	1	0.925	0.969	40.260	-0.016	-0.016	0.000	0.000	0.000	0.000
312	A	327	ILE	0	-0.027	-0.007	34.883	0.001	0.001	0.000	0.000	0.000	0.000
313	A	328	HIS	0	-0.080	-0.041	38.929	0.000	0.000	0.000	0.000	0.000	0.000
314	A	329	ASP	-1	-0.847	-0.928	41.406	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	330	ALA	0	-0.050	-0.020	39.962	0.000	0.000	0.000	0.000	0.000	0.000
316	A	331	LEU	0	-0.015	-0.027	36.291	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	332	ALA	0	-0.016	-0.005	40.443	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	333	ARG	1	0.871	0.939	41.240	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	334	MET	0	-0.059	0.006	39.166	0.002	0.002	0.000	0.000	0.000	0.000
320	A	335	ASP	-1	-0.756	-0.888	43.046	-0.016	-0.016	0.000	0.000	0.000	0.000
321	A	336	ASN	0	0.002	-0.008	45.401	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	337	ASP	-1	-0.845	-0.921	47.010	-0.009	-0.009	0.000	0.000	0.000	0.000
323	A	338	TYR	0	-0.050	-0.051	42.383	0.003	0.003	0.000	0.000	0.000	0.000
324	A	339	LEU	0	-0.051	-0.029	40.971	0.002	0.002	0.000	0.000	0.000	0.000
325	A	340	ARG	1	0.867	0.922	44.080	0.019	0.019	0.000	0.000	0.000	0.000
326	A	341	SER	0	-0.016	-0.013	46.904	0.002	0.002	0.000	0.000	0.000	0.000
327	A	342	ALA	0	-0.009	-0.002	41.909	0.003	0.003	0.000	0.000	0.000	0.000
328	A	343	LEU	0	-0.031	-0.019	41.611	0.002	0.002	0.000	0.000	0.000	0.000
329	A	344	ASP	-1	-0.701	-0.842	44.314	0.002	0.002	0.000	0.000	0.000	0.000
330	A	345	TYR	0	-0.025	-0.013	43.742	0.003	0.003	0.000	0.000	0.000	0.000
331	A	346	LEU	0	-0.041	-0.020	39.678	0.003	0.003	0.000	0.000	0.000	0.000
332	A	347	GLU	-1	-0.816	-0.890	43.679	0.009	0.009	0.000	0.000	0.000	0.000
333	A	348	LEU	0	-0.039	-0.008	46.210	0.000	0.000	0.000	0.000	0.000	0.000
334	A	349	GLN	0	-0.082	-0.032	42.861	0.006	0.006	0.000	0.000	0.000	0.000
335	A	350	PRO	0	-0.019	-0.004	44.486	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	351	ASP	-1	-0.765	-0.888	38.864	0.053	0.053	0.000	0.000	0.000	0.000
337	A	352	LEU	0	-0.009	-0.007	38.306	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	353	LYS	1	0.757	0.856	32.126	-0.043	-0.043	0.000	0.000	0.000	0.000
339	A	354	ALA	0	-0.003	-0.005	34.691	0.006	0.006	0.000	0.000	0.000	0.000
340	A	355	LEU	0	-0.028	-0.007	36.884	0.003	0.003	0.000	0.000	0.000	0.000
341	A	356	VAL	0	-0.044	-0.005	30.281	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	357	ARG	1	0.865	0.920	30.985	-0.024	-0.024	0.000	0.000	0.000	0.000
343	A	358	GLY	0	0.068	0.034	28.275	0.002	0.002	0.000	0.000	0.000	0.000
344	A	359	ALA	0	0.012	-0.004	25.450	-0.006	-0.006	0.000	0.000	0.000	0.000
345	A	360	HIS	0	0.003	0.001	27.057	0.006	0.006	0.000	0.000	0.000	0.000
346	A	361	THR	0	-0.072	-0.046	30.317	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	362	PHE	0	-0.013	-0.012	27.142	-0.013	-0.013	0.000	0.000	0.000	0.000
348	A	363	LYS	1	0.897	0.951	25.648	-0.184	-0.184	0.000	0.000	0.000	0.000
349	A	364	CSO	0	-0.037	-0.014	29.109	-0.019	-0.019	0.000	0.000	0.000	0.000
350	A	365	PRO	0	0.030	0.026	31.005	0.004	0.004	0.000	0.000	0.000	0.000
351	A	366	ASN	0	-0.060	-0.021	31.939	-0.017	-0.017	0.000	0.000	0.000	0.000
352	A	367	LEU	0	0.028	0.033	27.684	0.007	0.007	0.000	0.000	0.000	0.000
353	A	368	GLY	0	0.019	0.011	28.330	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	369	ILE	0	-0.020	0.010	27.443	0.000	0.000	0.000	0.000	0.000	0.000
355	A	370	THR	0	0.003	0.005	25.602	0.000	0.000	0.000	0.000	0.000	0.000
356	A	371	SER	0	-0.015	-0.008	26.514	-0.014	-0.014	0.000	0.000	0.000	0.000
357	A	372	TRP	0	0.048	-0.001	20.294	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	373	VAL	0	-0.030	-0.021	26.792	-0.012	-0.012	0.000	0.000	0.000	0.000
359	A	374	ARG	1	0.837	0.909	28.874	0.061	0.061	0.000	0.000	0.000	0.000
360	A	375	LEU	0	-0.007	0.005	26.186	0.007	0.007	0.000	0.000	0.000	0.000
361	A	376	PRO	0	0.035	0.037	27.732	-0.009	-0.009	0.000	0.000	0.000	0.000
362	A	377	ILE	0	0.006	-0.024	22.068	-0.007	-0.007	0.000	0.000	0.000	0.000
363	A	378	HIS	0	-0.020	-0.017	21.289	-0.041	-0.041	0.000	0.000	0.000	0.000
364	A	379	ASP	-1	-0.844	-0.922	24.098	-0.205	-0.205	0.000	0.000	0.000	0.000
365	A	380	ALA	0	0.011	0.035	22.373	0.004	0.004	0.000	0.000	0.000	0.000
366	A	381	ASP	-1	-0.779	-0.886	22.558	-0.357	-0.357	0.000	0.000	0.000	0.000
367	A	382	PHE	0	0.001	-0.012	21.256	0.024	0.024	0.000	0.000	0.000	0.000
368	A	383	GLY	0	-0.020	-0.002	24.385	0.011	0.011	0.000	0.000	0.000	0.000
369	A	384	TRP	0	-0.086	-0.040	21.487	-0.013	-0.013	0.000	0.000	0.000	0.000
370	A	385	GLY	0	0.020	0.005	22.231	-0.034	-0.034	0.000	0.000	0.000	0.000
371	A	386	ARG	1	0.849	0.905	22.271	0.232	0.232	0.000	0.000	0.000	0.000
372	A	387	PRO	0	-0.041	0.002	18.832	-0.034	-0.034	0.000	0.000	0.000	0.000
373	A	388	ILE	0	-0.036	-0.025	14.452	0.033	0.033	0.000	0.000	0.000	0.000
374	A	389	PHE	0	-0.007	-0.013	15.350	0.032	0.032	0.000	0.000	0.000	0.000
375	A	390	MET	0	-0.014	0.015	17.289	-0.025	-0.025	0.000	0.000	0.000	0.000
376	A	391	GLY	0	0.019	0.009	17.260	0.033	0.033	0.000	0.000	0.000	0.000
377	A	392	PRO	0	-0.006	-0.001	16.992	-0.017	-0.017	0.000	0.000	0.000	0.000
378	A	393	GLY	0	0.045	0.017	13.572	-0.015	-0.015	0.000	0.000	0.000	0.000
379	A	394	GLY	0	-0.001	0.003	13.891	0.077	0.077	0.000	0.000	0.000	0.000
380	A	395	ILE	0	-0.050	-0.022	14.630	-0.022	-0.022	0.000	0.000	0.000	0.000
381	A	396	ALA	0	-0.003	-0.001	17.678	0.043	0.043	0.000	0.000	0.000	0.000
382	A	397	TYR	0	-0.003	0.007	19.824	0.024	0.024	0.000	0.000	0.000	0.000
383	A	398	GLU	-1	-0.744	-0.841	21.595	0.151	0.151	0.000	0.000	0.000	0.000
384	A	399	GLY	0	0.023	0.012	23.544	-0.010	-0.010	0.000	0.000	0.000	0.000
385	A	400	LEU	0	-0.042	-0.011	22.656	-0.015	-0.015	0.000	0.000	0.000	0.000
386	A	401	SER	0	-0.001	-0.026	22.932	0.000	0.000	0.000	0.000	0.000	0.000
387	A	402	PHE	0	0.025	-0.002	21.332	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	403	ILE	0	-0.019	-0.003	23.518	-0.006	-0.006	0.000	0.000	0.000	0.000
389	A	404	LEU	0	0.025	0.008	19.715	0.001	0.001	0.000	0.000	0.000	0.000
390	A	405	PRO	0	0.027	0.020	24.215	0.004	0.004	0.000	0.000	0.000	0.000
391	A	406	SER	0	-0.009	-0.023	24.214	-0.028	-0.028	0.000	0.000	0.000	0.000
392	A	407	PRO	0	0.004	0.009	20.617	0.016	0.016	0.000	0.000	0.000	0.000
393	A	408	THR	0	-0.004	-0.011	23.425	-0.008	-0.008	0.000	0.000	0.000	0.000
394	A	409	ASN	0	-0.025	-0.020	26.026	0.001	0.001	0.000	0.000	0.000	0.000
395	A	410	ASP	-1	-0.735	-0.792	27.399	-0.175	-0.175	0.000	0.000	0.000	0.000
396	A	411	GLY	0	0.013	-0.002	29.952	0.013	0.013	0.000	0.000	0.000	0.000
397	A	412	SER	0	-0.124	-0.080	26.260	0.008	0.008	0.000	0.000	0.000	0.000
398	A	413	MET	0	0.002	-0.005	26.297	0.002	0.002	0.000	0.000	0.000	0.000
399	A	414	SER	0	-0.011	-0.011	21.423	-0.015	-0.015	0.000	0.000	0.000	0.000
400	A	415	VAL	0	-0.003	0.012	23.563	0.003	0.003	0.000	0.000	0.000	0.000
401	A	416	ALA	0	0.039	0.022	18.756	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	417	ILE	0	-0.008	-0.013	20.072	0.008	0.008	0.000	0.000	0.000	0.000
403	A	418	SER	0	0.020	-0.010	19.659	0.004	0.004	0.000	0.000	0.000	0.000
404	A	419	LEU	0	-0.016	-0.014	20.887	-0.016	-0.016	0.000	0.000	0.000	0.000
405	A	420	GLN	0	0.078	0.046	21.650	0.014	0.014	0.000	0.000	0.000	0.000
406	A	421	GLY	0	0.007	-0.011	20.975	-0.019	-0.019	0.000	0.000	0.000	0.000
407	A	422	GLU	-1	-0.879	-0.930	21.587	0.169	0.169	0.000	0.000	0.000	0.000
408	A	423	HIS	0	0.064	0.022	24.961	-0.015	-0.015	0.000	0.000	0.000	0.000
409	A	424	MET	0	-0.007	0.014	19.604	-0.029	-0.029	0.000	0.000	0.000	0.000
410	A	425	LYS	1	0.857	0.931	23.000	-0.190	-0.190	0.000	0.000	0.000	0.000
411	A	426	LEU	0	0.022	0.030	24.590	-0.018	-0.018	0.000	0.000	0.000	0.000
412	A	427	PHE	0	0.013	-0.001	24.427	-0.014	-0.014	0.000	0.000	0.000	0.000
413	A	428	GLN	0	-0.005	-0.002	21.588	-0.032	-0.032	0.000	0.000	0.000	0.000
414	A	429	SER	0	-0.046	-0.038	25.380	-0.016	-0.016	0.000	0.000	0.000	0.000
415	A	430	PHE	0	-0.007	-0.013	28.498	-0.008	-0.008	0.000	0.000	0.000	0.000
416	A	431	LEU	0	0.031	0.015	25.507	-0.008	-0.008	0.000	0.000	0.000	0.000
417	A	432	TYR	0	-0.038	-0.039	24.332	-0.009	-0.009	0.000	0.000	0.000	0.000
418	A	433	ASP	-1	-0.913	-0.933	30.114	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	434	ILE	0	-0.085	-0.046	31.405	-0.002	-0.002	0.000	0.000	0.000	0.000

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