FMO DATABASE

FMODB ID: 5N2JZ

Calculation Name: 4M97-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 4M97

Chain ID: A

ChEMBL ID:
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UniProt ID: F0V9W9

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	465
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8866531.282129
FMO2-HF: Nuclear repulsion	8679386.441991
FMO2-HF: Total energy	-187144.840137
FMO2-MP2: Total energy	-187688.195712

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:42:SER)

Summations of interaction energy for fragment #1(A:42:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-1.388	-0.467	0.002	-0.383	-0.541	0.002

Interaction energy analysis for fragmet #1(A:42:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : -0.013

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	44	ALA	0	0.021	0.020	3.867	-1.479	-0.558	0.002	-0.383	-0.541	0.002
4	A	45	ILE	0	0.025	0.021	5.486	0.561	0.561	0.000	0.000	0.000	0.000
5	A	46	PHE	0	0.027	0.008	8.234	0.173	0.173	0.000	0.000	0.000	0.000
6	A	47	SER	0	0.051	0.008	11.870	0.039	0.039	0.000	0.000	0.000	0.000
7	A	48	ASP	-1	-0.889	-0.948	6.942	-1.145	-1.145	0.000	0.000	0.000	0.000
8	A	49	ARG	1	0.845	0.946	10.399	0.434	0.434	0.000	0.000	0.000	0.000
9	A	50	TYR	0	0.015	0.001	12.369	0.108	0.108	0.000	0.000	0.000	0.000
10	A	51	LYS	1	0.944	0.967	15.769	0.112	0.112	0.000	0.000	0.000	0.000
11	A	52	GLY	0	0.047	0.018	18.457	0.015	0.015	0.000	0.000	0.000	0.000
12	A	53	GLN	0	-0.051	-0.035	21.515	0.005	0.005	0.000	0.000	0.000	0.000
13	A	54	ARG	1	1.033	0.997	24.839	0.098	0.098	0.000	0.000	0.000	0.000
14	A	55	VAL	0	0.036	0.021	26.460	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	56	LEU	0	-0.074	-0.037	27.230	0.009	0.009	0.000	0.000	0.000	0.000
16	A	57	GLY	0	0.043	0.026	29.328	0.009	0.009	0.000	0.000	0.000	0.000
17	A	58	LYS	1	0.905	0.960	27.589	0.104	0.104	0.000	0.000	0.000	0.000
18	A	59	GLY	0	0.059	0.047	29.709	0.007	0.007	0.000	0.000	0.000	0.000
19	A	60	SER	0	0.035	0.001	29.799	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	61	PHE	0	-0.047	-0.040	26.014	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	62	GLY	0	0.014	0.003	25.432	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	63	GLU	-1	-0.861	-0.932	24.410	-0.143	-0.143	0.000	0.000	0.000	0.000
23	A	64	VAL	0	-0.004	0.002	24.597	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	65	ILE	0	0.008	0.008	22.450	0.011	0.011	0.000	0.000	0.000	0.000
25	A	66	LEU	0	-0.002	0.017	23.426	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	67	CYS	0	-0.029	-0.013	19.430	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	68	LYS	1	0.898	0.937	20.286	0.113	0.113	0.000	0.000	0.000	0.000
28	A	69	ASP	-1	-0.834	-0.926	16.241	-0.209	-0.209	0.000	0.000	0.000	0.000
29	A	70	LYS	1	0.857	0.910	14.252	0.358	0.358	0.000	0.000	0.000	0.000
30	A	71	ILE	0	-0.015	0.011	12.960	0.027	0.027	0.000	0.000	0.000	0.000
31	A	72	THR	0	-0.016	-0.010	17.326	0.019	0.019	0.000	0.000	0.000	0.000
32	A	73	GLY	0	0.014	0.015	19.899	0.011	0.011	0.000	0.000	0.000	0.000
33	A	74	GLN	0	-0.029	-0.005	19.481	0.007	0.007	0.000	0.000	0.000	0.000
34	A	75	GLU	-1	-0.921	-0.956	21.251	-0.108	-0.108	0.000	0.000	0.000	0.000
35	A	76	CYS	0	-0.043	-0.012	18.827	0.001	0.001	0.000	0.000	0.000	0.000
36	A	77	ALA	0	0.040	0.020	22.573	0.000	0.000	0.000	0.000	0.000	0.000
37	A	78	VAL	0	-0.005	-0.020	18.608	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	79	LYS	1	0.822	0.913	21.513	0.120	0.120	0.000	0.000	0.000	0.000
39	A	80	VAL	0	0.029	0.010	19.379	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	81	ILE	0	-0.002	0.003	20.334	0.022	0.022	0.000	0.000	0.000	0.000
41	A	82	SER	0	0.033	0.010	20.096	-0.021	-0.021	0.000	0.000	0.000	0.000
42	A	83	LYS	1	0.792	0.905	14.704	0.235	0.235	0.000	0.000	0.000	0.000
43	A	84	ARG	1	0.898	0.944	19.834	0.171	0.171	0.000	0.000	0.000	0.000
44	A	85	GLN	0	-0.022	-0.015	23.969	0.010	0.010	0.000	0.000	0.000	0.000
45	A	86	VAL	0	-0.041	0.007	25.095	0.010	0.010	0.000	0.000	0.000	0.000
46	A	87	LYS	1	1.012	1.012	24.410	0.058	0.058	0.000	0.000	0.000	0.000
47	A	88	GLN	0	-0.018	-0.039	20.390	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	89	LYS	1	0.931	0.991	25.294	0.057	0.057	0.000	0.000	0.000	0.000
49	A	90	THR	0	-0.038	0.003	23.555	0.004	0.004	0.000	0.000	0.000	0.000
50	A	91	ASP	-1	-0.844	-0.919	22.391	-0.034	-0.034	0.000	0.000	0.000	0.000
51	A	92	LYS	1	0.926	0.942	12.503	0.121	0.121	0.000	0.000	0.000	0.000
52	A	93	GLU	-1	-0.891	-0.941	18.775	0.001	0.001	0.000	0.000	0.000	0.000
53	A	94	SER	0	-0.012	-0.010	19.979	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	95	LEU	0	-0.019	-0.002	18.659	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	96	LEU	0	0.028	0.003	14.613	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	97	ARG	1	0.958	0.989	18.026	0.017	0.017	0.000	0.000	0.000	0.000
57	A	98	GLU	-1	-0.886	-0.951	20.356	-0.060	-0.060	0.000	0.000	0.000	0.000
58	A	99	VAL	0	-0.002	-0.009	16.821	0.000	0.000	0.000	0.000	0.000	0.000
59	A	100	GLN	0	-0.041	-0.014	16.242	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	101	LEU	0	-0.010	-0.006	18.653	0.008	0.008	0.000	0.000	0.000	0.000
61	A	102	LEU	0	0.007	-0.014	21.884	0.004	0.004	0.000	0.000	0.000	0.000
62	A	103	LYS	1	0.918	0.974	13.814	0.226	0.226	0.000	0.000	0.000	0.000
63	A	104	GLN	0	-0.058	-0.028	20.346	0.002	0.002	0.000	0.000	0.000	0.000
64	A	105	LEU	0	-0.047	0.005	22.432	0.010	0.010	0.000	0.000	0.000	0.000
65	A	106	ASP	-1	-0.899	-0.957	25.339	-0.056	-0.056	0.000	0.000	0.000	0.000
66	A	107	HIS	0	-0.032	-0.027	27.781	0.004	0.004	0.000	0.000	0.000	0.000
67	A	108	PRO	0	0.036	0.007	30.803	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	109	ASN	0	-0.020	-0.015	33.093	0.002	0.002	0.000	0.000	0.000	0.000
69	A	110	ILE	0	-0.042	-0.010	28.151	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	111	MET	0	-0.008	0.007	24.560	0.001	0.001	0.000	0.000	0.000	0.000
71	A	112	LYS	1	0.865	0.964	21.585	0.079	0.079	0.000	0.000	0.000	0.000
72	A	113	LEU	0	-0.013	-0.013	19.417	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	114	TYR	0	-0.024	-0.032	18.107	0.014	0.014	0.000	0.000	0.000	0.000
74	A	115	GLU	-1	-0.935	-0.969	13.950	-0.306	-0.306	0.000	0.000	0.000	0.000
75	A	116	PHE	0	-0.014	-0.014	13.915	0.035	0.035	0.000	0.000	0.000	0.000
76	A	117	PHE	0	-0.007	0.003	9.875	-0.057	-0.057	0.000	0.000	0.000	0.000
77	A	118	GLU	-1	-0.802	-0.919	11.257	-0.107	-0.107	0.000	0.000	0.000	0.000
78	A	119	ASP	-1	-0.742	-0.797	10.572	-0.493	-0.493	0.000	0.000	0.000	0.000
79	A	120	LYS	1	0.959	0.958	12.046	0.241	0.241	0.000	0.000	0.000	0.000
80	A	121	GLY	0	-0.051	-0.026	14.205	0.044	0.044	0.000	0.000	0.000	0.000
81	A	122	TYR	0	-0.046	-0.032	15.823	0.038	0.038	0.000	0.000	0.000	0.000
82	A	123	TYR	0	-0.049	-0.029	15.411	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	124	TYR	0	-0.042	-0.061	13.926	0.022	0.022	0.000	0.000	0.000	0.000
84	A	125	LEU	0	-0.031	-0.024	16.919	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	126	VAL	0	0.021	0.011	16.251	0.017	0.017	0.000	0.000	0.000	0.000
86	A	127	GLY	0	0.051	0.019	19.231	0.006	0.006	0.000	0.000	0.000	0.000
87	A	128	GLU	-1	-0.810	-0.860	22.362	-0.077	-0.077	0.000	0.000	0.000	0.000
88	A	129	VAL	0	-0.013	-0.008	25.070	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	130	TYR	0	-0.018	-0.046	27.309	0.005	0.005	0.000	0.000	0.000	0.000
90	A	131	THR	0	-0.027	-0.024	31.063	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	132	GLY	0	0.001	0.001	33.448	0.003	0.003	0.000	0.000	0.000	0.000
92	A	133	GLY	0	-0.013	-0.002	35.481	0.003	0.003	0.000	0.000	0.000	0.000
93	A	134	GLU	-1	-0.833	-0.923	36.367	-0.059	-0.059	0.000	0.000	0.000	0.000
94	A	135	LEU	0	0.038	0.009	38.207	0.003	0.003	0.000	0.000	0.000	0.000
95	A	136	PHE	0	-0.002	-0.017	40.957	0.002	0.002	0.000	0.000	0.000	0.000
96	A	137	ASP	-1	-0.819	-0.907	40.644	-0.047	-0.047	0.000	0.000	0.000	0.000
97	A	138	GLU	-1	-0.858	-0.903	42.197	-0.032	-0.032	0.000	0.000	0.000	0.000
98	A	139	ILE	0	0.023	0.017	44.028	0.002	0.002	0.000	0.000	0.000	0.000
99	A	140	ILE	0	-0.002	0.012	46.271	0.002	0.002	0.000	0.000	0.000	0.000
100	A	141	SER	0	-0.085	-0.050	46.821	0.001	0.001	0.000	0.000	0.000	0.000
101	A	142	ARG	1	0.787	0.897	45.687	0.031	0.031	0.000	0.000	0.000	0.000
102	A	143	LYS	1	0.957	0.962	50.671	0.024	0.024	0.000	0.000	0.000	0.000
103	A	144	ARG	1	0.942	0.972	53.473	0.020	0.020	0.000	0.000	0.000	0.000
104	A	145	PHE	0	0.002	0.009	48.212	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	146	SER	0	0.009	0.003	52.754	0.001	0.001	0.000	0.000	0.000	0.000
106	A	147	GLU	-1	-0.655	-0.815	52.351	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	148	VAL	0	0.032	0.033	51.132	0.000	0.000	0.000	0.000	0.000	0.000
108	A	149	ASP	-1	-0.917	-0.936	49.064	-0.023	-0.023	0.000	0.000	0.000	0.000
109	A	150	ALA	0	-0.001	-0.008	47.662	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	151	ALA	0	0.012	0.006	47.310	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	152	ARG	1	0.918	0.952	45.589	0.019	0.019	0.000	0.000	0.000	0.000
112	A	153	ILE	0	0.011	0.018	42.705	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	154	ILE	0	0.040	0.007	42.247	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	155	ARG	1	0.979	0.995	40.321	0.021	0.021	0.000	0.000	0.000	0.000
115	A	156	GLN	0	0.002	0.013	38.842	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	157	VAL	0	0.029	0.025	38.345	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	158	LEU	0	0.036	0.010	38.375	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	159	SER	0	-0.041	-0.004	37.640	0.002	0.002	0.000	0.000	0.000	0.000
119	A	160	GLY	0	0.051	0.025	34.766	0.000	0.000	0.000	0.000	0.000	0.000
120	A	161	ILE	0	-0.004	-0.013	34.554	0.000	0.000	0.000	0.000	0.000	0.000
121	A	162	THR	0	-0.053	-0.041	35.939	0.002	0.002	0.000	0.000	0.000	0.000
122	A	163	TYR	0	-0.019	-0.008	28.855	0.002	0.002	0.000	0.000	0.000	0.000
123	A	164	MET	0	0.069	0.040	27.802	0.002	0.002	0.000	0.000	0.000	0.000
124	A	165	HIS	1	0.808	0.887	32.088	0.032	0.032	0.000	0.000	0.000	0.000
125	A	166	LYS	1	0.924	0.976	34.135	0.019	0.019	0.000	0.000	0.000	0.000
126	A	167	ASN	0	-0.056	-0.018	28.879	0.005	0.005	0.000	0.000	0.000	0.000
127	A	168	LYS	1	0.911	0.953	29.708	0.014	0.014	0.000	0.000	0.000	0.000
128	A	169	ILE	0	0.034	0.030	26.680	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	170	VAL	0	0.006	-0.009	30.653	0.002	0.002	0.000	0.000	0.000	0.000
130	A	171	HIS	0	-0.075	-0.060	31.697	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	172	ARG	1	0.908	0.958	33.003	0.048	0.048	0.000	0.000	0.000	0.000
132	A	173	ASP	-1	-0.896	-0.895	33.379	-0.055	-0.055	0.000	0.000	0.000	0.000
133	A	174	LEU	0	-0.002	-0.007	35.759	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	175	LYS	1	0.965	0.969	35.045	0.064	0.064	0.000	0.000	0.000	0.000
135	A	176	PRO	0	0.023	0.010	37.965	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	177	GLU	-1	-0.842	-0.903	36.019	-0.058	-0.058	0.000	0.000	0.000	0.000
137	A	178	ASN	0	-0.081	-0.032	33.244	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	179	LEU	0	-0.051	-0.022	34.342	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	180	LEU	0	0.024	0.021	31.364	0.001	0.001	0.000	0.000	0.000	0.000
140	A	181	LEU	0	0.012	0.010	35.485	0.002	0.002	0.000	0.000	0.000	0.000
141	A	182	GLU	-1	-0.820	-0.922	32.542	-0.057	-0.057	0.000	0.000	0.000	0.000
142	A	183	SER	0	-0.043	-0.038	35.200	0.000	0.000	0.000	0.000	0.000	0.000
143	A	184	LYS	1	0.961	0.981	38.053	0.046	0.046	0.000	0.000	0.000	0.000
144	A	185	SER	0	0.017	0.013	41.001	0.001	0.001	0.000	0.000	0.000	0.000
145	A	186	LYS	1	0.956	0.970	43.042	0.023	0.023	0.000	0.000	0.000	0.000
146	A	187	ASP	-1	-0.982	-0.997	43.197	-0.027	-0.027	0.000	0.000	0.000	0.000
147	A	188	ALA	0	0.003	0.022	39.076	0.000	0.000	0.000	0.000	0.000	0.000
148	A	189	ASN	0	0.002	0.000	35.512	0.003	0.003	0.000	0.000	0.000	0.000
149	A	190	ILE	0	-0.032	-0.015	36.801	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	191	ARG	1	0.833	0.925	29.821	0.058	0.058	0.000	0.000	0.000	0.000
151	A	192	ILE	0	-0.052	-0.025	32.968	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	193	ILE	0	0.019	0.013	29.372	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	194	ASP	-1	-0.800	-0.899	27.895	-0.092	-0.092	0.000	0.000	0.000	0.000
154	A	195	PHE	0	0.032	0.003	28.948	0.005	0.005	0.000	0.000	0.000	0.000
155	A	196	GLY	0	0.015	0.016	27.181	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	197	LEU	0	-0.020	-0.013	24.309	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	198	SER	0	-0.006	-0.031	27.110	0.000	0.000	0.000	0.000	0.000	0.000
158	A	199	THR	0	-0.037	-0.031	27.878	0.002	0.002	0.000	0.000	0.000	0.000
159	A	200	HIS	1	0.810	0.900	23.899	0.075	0.075	0.000	0.000	0.000	0.000
160	A	201	PHE	0	0.023	0.021	21.126	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	202	GLU	-1	-0.900	-0.947	26.616	-0.055	-0.055	0.000	0.000	0.000	0.000
162	A	203	ALA	0	-0.005	0.002	29.308	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	204	SER	0	-0.069	-0.069	30.964	0.003	0.003	0.000	0.000	0.000	0.000
164	A	205	LYS	1	0.966	0.971	32.388	0.053	0.053	0.000	0.000	0.000	0.000
165	A	206	LYS	1	0.957	0.983	31.600	0.084	0.084	0.000	0.000	0.000	0.000
166	A	207	MET	0	0.082	0.041	36.871	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	208	LYS	1	0.964	0.983	34.771	0.071	0.071	0.000	0.000	0.000	0.000
168	A	209	ASP	-1	-0.855	-0.904	33.505	-0.078	-0.078	0.000	0.000	0.000	0.000
169	A	210	LYS	1	0.877	0.943	35.716	0.047	0.047	0.000	0.000	0.000	0.000
170	A	211	ILE	0	0.079	0.061	38.249	0.003	0.003	0.000	0.000	0.000	0.000
171	A	212	GLY	0	-0.002	-0.003	40.100	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	213	THR	0	-0.069	-0.056	37.789	0.002	0.002	0.000	0.000	0.000	0.000
173	A	214	ALA	0	0.030	0.021	40.636	0.001	0.001	0.000	0.000	0.000	0.000
174	A	215	TYR	0	-0.023	-0.024	43.779	0.002	0.002	0.000	0.000	0.000	0.000
175	A	216	TYR	0	0.007	-0.004	41.273	0.002	0.002	0.000	0.000	0.000	0.000
176	A	217	ILE	0	0.002	0.032	39.299	0.000	0.000	0.000	0.000	0.000	0.000
177	A	218	ALA	0	0.022	0.008	41.835	0.002	0.002	0.000	0.000	0.000	0.000
178	A	219	PRO	0	0.013	-0.003	43.490	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	220	GLU	-1	-0.733	-0.849	42.602	-0.025	-0.025	0.000	0.000	0.000	0.000
180	A	221	VAL	0	-0.054	-0.032	38.576	0.000	0.000	0.000	0.000	0.000	0.000
181	A	222	LEU	0	-0.062	-0.015	40.813	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	223	HIS	0	0.022	0.007	43.049	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	224	GLY	0	-0.020	0.007	40.141	0.001	0.001	0.000	0.000	0.000	0.000
184	A	225	THR	0	-0.050	-0.019	39.767	0.000	0.000	0.000	0.000	0.000	0.000
185	A	226	TYR	0	-0.030	-0.030	34.017	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	227	ASP	-1	-0.805	-0.896	37.741	-0.022	-0.022	0.000	0.000	0.000	0.000
187	A	228	GLU	-1	-0.852	-0.952	36.699	-0.024	-0.024	0.000	0.000	0.000	0.000
188	A	229	LYS	1	0.857	0.932	38.004	0.016	0.016	0.000	0.000	0.000	0.000
189	A	230	CYS	0	-0.050	-0.013	38.541	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	231	ASP	-1	-0.675	-0.826	36.132	-0.041	-0.041	0.000	0.000	0.000	0.000
191	A	232	VAL	0	-0.077	-0.022	39.474	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	233	TRP	0	0.066	0.033	42.760	0.001	0.001	0.000	0.000	0.000	0.000
193	A	234	SER	0	-0.022	-0.019	40.574	0.000	0.000	0.000	0.000	0.000	0.000
194	A	235	THR	0	-0.031	-0.033	41.042	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	236	GLY	0	0.012	0.004	43.158	0.001	0.001	0.000	0.000	0.000	0.000
196	A	237	VAL	0	-0.039	-0.010	45.144	0.001	0.001	0.000	0.000	0.000	0.000
197	A	238	ILE	0	-0.005	-0.001	41.004	0.000	0.000	0.000	0.000	0.000	0.000
198	A	239	LEU	0	0.011	0.007	45.445	0.000	0.000	0.000	0.000	0.000	0.000
199	A	240	TYR	0	-0.006	-0.034	47.933	0.001	0.001	0.000	0.000	0.000	0.000
200	A	241	ILE	0	-0.008	0.009	46.591	0.001	0.001	0.000	0.000	0.000	0.000
201	A	242	LEU	0	-0.049	-0.015	45.440	0.000	0.000	0.000	0.000	0.000	0.000
202	A	243	LEU	0	-0.014	-0.009	49.597	0.001	0.001	0.000	0.000	0.000	0.000
203	A	244	SER	0	-0.029	-0.008	53.021	0.001	0.001	0.000	0.000	0.000	0.000
204	A	245	GLY	0	0.057	0.012	51.722	0.001	0.001	0.000	0.000	0.000	0.000
205	A	246	CYS	0	-0.053	-0.025	52.378	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	247	PRO	0	0.018	0.003	49.145	0.001	0.001	0.000	0.000	0.000	0.000
207	A	248	PRO	0	-0.007	0.020	49.533	0.001	0.001	0.000	0.000	0.000	0.000
208	A	249	PHE	0	-0.048	-0.029	48.973	0.001	0.001	0.000	0.000	0.000	0.000
209	A	250	ASN	0	0.063	0.011	50.098	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	251	GLY	0	-0.044	-0.041	52.078	0.001	0.001	0.000	0.000	0.000	0.000
211	A	252	ALA	0	0.020	0.026	51.844	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	253	ASN	0	0.080	0.044	49.282	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	254	GLU	-1	-0.842	-0.929	42.282	-0.040	-0.040	0.000	0.000	0.000	0.000
214	A	255	TYR	0	0.046	0.013	46.877	0.001	0.001	0.000	0.000	0.000	0.000
215	A	256	ASP	-1	-0.906	-0.953	48.781	-0.025	-0.025	0.000	0.000	0.000	0.000
216	A	257	ILE	0	-0.064	-0.019	47.334	0.001	0.001	0.000	0.000	0.000	0.000
217	A	258	LEU	0	0.047	0.009	43.944	0.001	0.001	0.000	0.000	0.000	0.000
218	A	259	LYS	1	0.958	0.979	48.032	0.023	0.023	0.000	0.000	0.000	0.000
219	A	260	LYS	1	0.830	0.927	51.481	0.024	0.024	0.000	0.000	0.000	0.000
220	A	261	VAL	0	0.015	0.018	46.332	0.001	0.001	0.000	0.000	0.000	0.000
221	A	262	GLU	-1	-0.951	-0.970	48.897	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	263	LYS	1	0.954	0.987	50.091	0.021	0.021	0.000	0.000	0.000	0.000
223	A	264	GLY	0	0.015	0.024	51.953	0.001	0.001	0.000	0.000	0.000	0.000
224	A	265	LYS	1	0.906	0.965	52.801	0.018	0.018	0.000	0.000	0.000	0.000
225	A	266	TYR	0	0.007	-0.003	54.075	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	267	THR	0	0.007	0.009	56.360	0.001	0.001	0.000	0.000	0.000	0.000
227	A	268	PHE	0	0.029	0.008	55.109	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	269	GLU	-1	-0.933	-0.971	59.711	-0.015	-0.015	0.000	0.000	0.000	0.000
229	A	270	LEU	0	0.008	0.014	57.426	0.000	0.000	0.000	0.000	0.000	0.000
230	A	271	PRO	0	0.053	0.024	61.630	0.000	0.000	0.000	0.000	0.000	0.000
231	A	272	GLN	0	-0.036	-0.042	57.069	0.002	0.002	0.000	0.000	0.000	0.000
232	A	273	TRP	0	0.067	0.034	53.753	0.000	0.000	0.000	0.000	0.000	0.000
233	A	274	LYS	1	0.880	0.933	60.340	0.015	0.015	0.000	0.000	0.000	0.000
234	A	275	LYS	1	0.895	0.949	60.928	0.016	0.016	0.000	0.000	0.000	0.000
235	A	276	VAL	0	0.002	0.035	56.180	0.000	0.000	0.000	0.000	0.000	0.000
236	A	277	SER	0	-0.042	-0.056	56.898	0.001	0.001	0.000	0.000	0.000	0.000
237	A	278	GLU	-1	-0.835	-0.926	58.388	-0.014	-0.014	0.000	0.000	0.000	0.000
238	A	279	SER	0	0.007	-0.012	56.262	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	280	ALA	0	0.034	0.021	53.756	0.000	0.000	0.000	0.000	0.000	0.000
240	A	281	LYS	1	0.884	0.950	53.686	0.014	0.014	0.000	0.000	0.000	0.000
241	A	282	ASP	-1	-0.822	-0.913	55.615	-0.014	-0.014	0.000	0.000	0.000	0.000
242	A	283	LEU	0	-0.007	0.009	48.453	0.000	0.000	0.000	0.000	0.000	0.000
243	A	284	ILE	0	0.013	-0.007	50.757	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	285	ARG	1	0.851	0.907	51.448	0.014	0.014	0.000	0.000	0.000	0.000
245	A	286	LYS	1	0.872	0.944	50.902	0.013	0.013	0.000	0.000	0.000	0.000
246	A	287	MET	0	-0.051	-0.018	44.910	0.000	0.000	0.000	0.000	0.000	0.000
247	A	288	LEU	0	-0.016	-0.005	47.406	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	289	THR	0	-0.023	-0.005	49.899	0.001	0.001	0.000	0.000	0.000	0.000
249	A	290	TYR	0	-0.031	-0.033	49.361	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	291	VAL	0	0.037	0.009	48.961	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	292	PRO	0	0.095	0.046	44.691	0.001	0.001	0.000	0.000	0.000	0.000
252	A	293	SER	0	-0.037	-0.025	46.653	0.000	0.000	0.000	0.000	0.000	0.000
253	A	294	MET	0	-0.017	-0.014	47.796	0.001	0.001	0.000	0.000	0.000	0.000
254	A	295	ARG	1	0.678	0.838	44.045	0.023	0.023	0.000	0.000	0.000	0.000
255	A	296	ILE	0	0.017	0.022	46.964	0.001	0.001	0.000	0.000	0.000	0.000
256	A	297	SER	0	0.085	0.033	42.926	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	298	ALA	0	0.033	0.004	40.060	0.000	0.000	0.000	0.000	0.000	0.000
258	A	299	ARG	1	0.879	0.941	41.045	0.013	0.013	0.000	0.000	0.000	0.000
259	A	300	ASP	-1	-0.822	-0.926	42.802	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	301	ALA	0	-0.047	-0.020	44.813	0.000	0.000	0.000	0.000	0.000	0.000
261	A	302	LEU	0	-0.085	-0.055	40.899	0.000	0.000	0.000	0.000	0.000	0.000
262	A	303	ASP	-1	-0.877	-0.936	45.434	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	304	HIS	0	-0.027	0.015	48.428	0.001	0.001	0.000	0.000	0.000	0.000
264	A	305	GLU	-1	-0.816	-0.905	50.981	-0.012	-0.012	0.000	0.000	0.000	0.000
265	A	306	TRP	0	0.004	0.009	48.884	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	307	ILE	0	0.013	0.007	46.280	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	308	GLN	0	-0.050	-0.036	49.604	0.000	0.000	0.000	0.000	0.000	0.000
268	A	309	THR	0	-0.102	-0.065	51.047	0.001	0.001	0.000	0.000	0.000	0.000
269	A	310	TYR	0	0.004	-0.018	52.188	0.000	0.000	0.000	0.000	0.000	0.000
270	A	311	THR	0	-0.102	-0.060	47.236	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	312	LYS	1	0.919	0.992	48.921	0.011	0.011	0.000	0.000	0.000	0.000
272	A	313	GLU	-1	-0.917	-0.962	47.530	-0.013	-0.013	0.000	0.000	0.000	0.000
273	A	314	GLN	0	-0.026	-0.015	50.476	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	315	ILE	0	-0.029	-0.013	53.006	0.000	0.000	0.000	0.000	0.000	0.000
275	A	316	SER	0	0.000	-0.002	55.781	0.000	0.000	0.000	0.000	0.000	0.000
276	A	317	VAL	0	-0.020	-0.004	56.548	0.000	0.000	0.000	0.000	0.000	0.000
277	A	318	ASP	-1	-0.864	-0.929	59.086	-0.012	-0.012	0.000	0.000	0.000	0.000
278	A	319	VAL	0	-0.043	-0.037	55.542	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	320	PRO	0	-0.020	-0.003	58.367	0.000	0.000	0.000	0.000	0.000	0.000
280	A	321	SER	0	-0.028	-0.028	57.125	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	322	LEU	0	-0.005	-0.004	54.065	0.001	0.001	0.000	0.000	0.000	0.000
282	A	323	ASP	-1	-0.856	-0.934	56.275	-0.021	-0.021	0.000	0.000	0.000	0.000
283	A	324	ASN	0	-0.024	-0.023	57.427	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	325	ALA	0	0.061	0.042	53.821	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	326	ILE	0	0.036	0.022	52.256	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	327	LEU	0	-0.030	-0.015	53.065	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	328	ASN	0	-0.039	-0.011	54.457	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	329	ILE	0	0.018	-0.005	48.177	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	330	ARG	1	0.885	0.946	49.589	0.026	0.026	0.000	0.000	0.000	0.000
290	A	331	GLN	0	0.060	0.046	50.439	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	332	PHE	0	-0.025	0.021	45.885	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	333	GLN	0	-0.003	-0.027	42.507	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	334	GLY	0	0.012	0.004	46.250	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	335	THR	0	0.015	-0.020	47.908	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	336	GLN	0	-0.030	-0.005	43.616	0.000	0.000	0.000	0.000	0.000	0.000
296	A	337	LYS	1	0.895	0.948	39.801	0.050	0.050	0.000	0.000	0.000	0.000
297	A	338	LEU	0	0.027	0.028	43.676	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	339	ALA	0	0.043	0.027	45.431	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	340	GLN	0	-0.061	-0.057	38.808	0.000	0.000	0.000	0.000	0.000	0.000
300	A	341	ALA	0	-0.010	-0.003	40.846	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	342	ALA	0	0.042	0.024	42.388	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	343	LEU	0	0.014	0.009	40.515	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	344	LEU	0	-0.082	-0.035	35.804	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	345	TYR	0	0.016	0.022	39.098	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	346	MET	0	0.065	0.029	41.515	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	347	GLY	0	-0.074	-0.048	37.901	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	348	SER	0	-0.070	-0.026	36.863	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	349	LYS	1	0.996	0.998	37.913	0.049	0.049	0.000	0.000	0.000	0.000
309	A	350	LEU	0	0.026	0.026	38.819	0.000	0.000	0.000	0.000	0.000	0.000
310	A	351	THR	0	-0.093	-0.067	33.556	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	352	SER	0	-0.065	-0.033	35.353	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	353	GLN	0	0.044	0.018	37.324	0.003	0.003	0.000	0.000	0.000	0.000
313	A	354	ASP	-1	-0.981	-0.986	34.557	-0.074	-0.074	0.000	0.000	0.000	0.000
314	A	355	GLU	-1	-0.696	-0.837	34.229	-0.082	-0.082	0.000	0.000	0.000	0.000
315	A	356	THR	0	0.047	0.045	36.689	0.000	0.000	0.000	0.000	0.000	0.000
316	A	357	LYS	1	0.932	0.952	40.039	0.051	0.051	0.000	0.000	0.000	0.000
317	A	358	GLU	-1	-0.862	-0.929	33.312	-0.075	-0.075	0.000	0.000	0.000	0.000
318	A	359	LEU	0	-0.012	-0.015	34.388	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	360	THR	0	0.019	0.008	36.496	0.001	0.001	0.000	0.000	0.000	0.000
320	A	361	ALA	0	-0.038	-0.008	37.092	0.002	0.002	0.000	0.000	0.000	0.000
321	A	362	ILE	0	-0.050	-0.017	32.360	0.001	0.001	0.000	0.000	0.000	0.000
322	A	363	PHE	0	0.051	0.022	34.915	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	364	HIS	0	0.008	0.004	37.571	0.002	0.002	0.000	0.000	0.000	0.000
324	A	365	LYS	1	0.852	0.918	35.341	0.065	0.065	0.000	0.000	0.000	0.000
325	A	366	MET	0	-0.047	0.002	32.515	0.000	0.000	0.000	0.000	0.000	0.000
326	A	367	ASP	-1	-0.725	-0.841	36.607	-0.046	-0.046	0.000	0.000	0.000	0.000
327	A	368	LYS	1	0.865	0.924	36.561	0.060	0.060	0.000	0.000	0.000	0.000
328	A	369	ASN	0	-0.163	-0.094	40.745	0.004	0.004	0.000	0.000	0.000	0.000
329	A	370	GLY	0	-0.025	0.000	43.536	0.002	0.002	0.000	0.000	0.000	0.000
330	A	371	ASP	-1	-0.861	-0.931	44.866	-0.041	-0.041	0.000	0.000	0.000	0.000
331	A	372	GLY	0	-0.035	-0.010	45.059	0.001	0.001	0.000	0.000	0.000	0.000
332	A	373	GLN	0	-0.080	-0.046	43.856	0.000	0.000	0.000	0.000	0.000	0.000
333	A	374	LEU	0	0.000	0.002	37.260	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	375	ASP	-1	-0.817	-0.894	36.930	-0.060	-0.060	0.000	0.000	0.000	0.000
335	A	376	ARG	1	0.835	0.891	32.643	0.068	0.068	0.000	0.000	0.000	0.000
336	A	377	ALA	0	-0.050	-0.028	32.361	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	378	GLU	-1	-0.870	-0.948	32.143	-0.070	-0.070	0.000	0.000	0.000	0.000
338	A	379	LEU	0	0.044	0.017	33.426	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	380	ILE	0	-0.032	-0.020	29.284	-0.006	-0.006	0.000	0.000	0.000	0.000
340	A	381	GLU	-1	-0.992	-1.000	28.022	-0.109	-0.109	0.000	0.000	0.000	0.000
341	A	382	GLY	0	0.088	0.032	29.269	-0.006	-0.006	0.000	0.000	0.000	0.000
342	A	383	TYR	0	0.004	-0.004	31.411	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	384	LYS	1	0.913	0.952	25.094	0.122	0.122	0.000	0.000	0.000	0.000
344	A	385	GLU	-1	-0.883	-0.933	26.743	-0.126	-0.126	0.000	0.000	0.000	0.000
345	A	386	LEU	0	0.021	0.001	28.060	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	387	MET	0	-0.051	-0.028	26.702	0.001	0.001	0.000	0.000	0.000	0.000
347	A	388	LYS	1	0.838	0.943	23.462	0.123	0.123	0.000	0.000	0.000	0.000
348	A	389	MET	0	-0.114	-0.053	24.559	-0.006	-0.006	0.000	0.000	0.000	0.000
349	A	390	LYS	1	0.855	0.949	27.281	0.101	0.101	0.000	0.000	0.000	0.000
350	A	391	GLY	0	0.014	-0.005	27.766	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	392	GLN	0	-0.047	-0.051	23.768	-0.008	-0.008	0.000	0.000	0.000	0.000
352	A	393	ASP	-1	-0.964	-0.974	23.369	-0.163	-0.163	0.000	0.000	0.000	0.000
353	A	394	ALA	0	0.078	0.053	24.105	0.013	0.013	0.000	0.000	0.000	0.000
354	A	395	SER	0	-0.035	0.001	24.316	-0.011	-0.011	0.000	0.000	0.000	0.000
355	A	396	MET	0	-0.001	-0.009	19.288	-0.016	-0.016	0.000	0.000	0.000	0.000
356	A	397	LEU	0	-0.103	-0.053	22.009	-0.011	-0.011	0.000	0.000	0.000	0.000
357	A	398	ASP	-1	-0.803	-0.902	24.395	-0.118	-0.118	0.000	0.000	0.000	0.000
358	A	399	ALA	0	-0.006	-0.012	22.538	0.007	0.007	0.000	0.000	0.000	0.000
359	A	400	SER	0	-0.067	-0.044	22.636	0.001	0.001	0.000	0.000	0.000	0.000
360	A	401	ALA	0	-0.016	-0.007	25.013	0.008	0.008	0.000	0.000	0.000	0.000
361	A	402	VAL	0	0.016	0.025	28.129	0.008	0.008	0.000	0.000	0.000	0.000
362	A	403	GLU	-1	-0.873	-0.919	29.128	-0.086	-0.086	0.000	0.000	0.000	0.000
363	A	404	HIS	0	0.029	0.001	30.889	0.009	0.009	0.000	0.000	0.000	0.000
364	A	405	GLU	-1	-0.867	-0.916	32.430	-0.069	-0.069	0.000	0.000	0.000	0.000
365	A	406	VAL	0	-0.015	-0.012	33.077	0.004	0.004	0.000	0.000	0.000	0.000
366	A	407	ASP	-1	-0.870	-0.932	34.951	-0.064	-0.064	0.000	0.000	0.000	0.000
367	A	408	GLN	0	-0.061	-0.038	36.834	0.006	0.006	0.000	0.000	0.000	0.000
368	A	409	VAL	0	-0.038	-0.001	38.318	0.003	0.003	0.000	0.000	0.000	0.000
369	A	410	LEU	0	-0.009	-0.043	37.528	0.003	0.003	0.000	0.000	0.000	0.000
370	A	411	ASP	-1	-0.941	-0.964	41.149	-0.043	-0.043	0.000	0.000	0.000	0.000
371	A	412	ALA	0	0.003	0.004	43.186	0.003	0.003	0.000	0.000	0.000	0.000
372	A	413	VAL	0	-0.071	-0.032	42.818	0.002	0.002	0.000	0.000	0.000	0.000
373	A	414	ASP	-1	-0.818	-0.908	44.111	-0.041	-0.041	0.000	0.000	0.000	0.000
374	A	415	PHE	0	-0.037	0.012	45.419	0.000	0.000	0.000	0.000	0.000	0.000
375	A	416	ASP	-1	-0.936	-0.959	46.873	-0.032	-0.032	0.000	0.000	0.000	0.000
376	A	417	LYS	1	0.803	0.893	40.743	0.045	0.045	0.000	0.000	0.000	0.000
377	A	418	ASN	0	-0.001	-0.004	44.686	0.002	0.002	0.000	0.000	0.000	0.000
378	A	419	GLY	0	-0.050	-0.033	41.952	0.000	0.000	0.000	0.000	0.000	0.000
379	A	420	TYR	0	-0.096	-0.046	41.783	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	421	ILE	0	-0.014	-0.003	40.374	0.001	0.001	0.000	0.000	0.000	0.000
381	A	422	GLU	-1	-0.843	-0.917	43.105	-0.040	-0.040	0.000	0.000	0.000	0.000
382	A	423	TYR	0	0.008	-0.007	40.221	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	424	SER	0	0.017	0.009	41.919	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	425	GLU	-1	-0.837	-0.907	44.354	-0.041	-0.041	0.000	0.000	0.000	0.000
385	A	426	PHE	0	0.027	0.017	36.125	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	427	VAL	0	-0.026	-0.022	39.312	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	428	THR	0	-0.083	-0.059	41.155	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	429	VAL	0	0.073	0.035	42.596	0.000	0.000	0.000	0.000	0.000	0.000
389	A	430	ALA	0	-0.028	-0.015	37.841	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	431	MET	0	-0.073	-0.051	36.460	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	432	ASP	-1	-0.868	-0.913	40.657	-0.045	-0.045	0.000	0.000	0.000	0.000
392	A	433	ARG	1	0.855	0.908	37.990	0.061	0.061	0.000	0.000	0.000	0.000
393	A	434	LYS	1	0.828	0.916	34.455	0.078	0.078	0.000	0.000	0.000	0.000
394	A	435	THR	0	-0.048	-0.042	39.447	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	436	LEU	0	0.016	0.018	42.481	0.001	0.001	0.000	0.000	0.000	0.000
396	A	437	LEU	0	0.032	0.009	37.803	0.000	0.000	0.000	0.000	0.000	0.000
397	A	438	SER	0	-0.101	-0.064	40.320	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	439	ARG	1	0.893	0.957	41.260	0.039	0.039	0.000	0.000	0.000	0.000
399	A	440	GLU	-1	-0.845	-0.925	43.233	-0.048	-0.048	0.000	0.000	0.000	0.000
400	A	441	ARG	1	0.859	0.923	37.035	0.067	0.067	0.000	0.000	0.000	0.000
401	A	442	LEU	0	-0.020	0.006	42.492	0.001	0.001	0.000	0.000	0.000	0.000
402	A	443	GLU	-1	-0.837	-0.916	44.920	-0.036	-0.036	0.000	0.000	0.000	0.000
403	A	444	ARG	1	0.922	0.968	40.413	0.054	0.054	0.000	0.000	0.000	0.000
404	A	445	ALA	0	0.003	-0.005	44.432	0.001	0.001	0.000	0.000	0.000	0.000
405	A	446	PHE	0	0.021	0.009	46.458	0.001	0.001	0.000	0.000	0.000	0.000
406	A	447	ARG	1	0.873	0.923	49.851	0.035	0.035	0.000	0.000	0.000	0.000
407	A	448	MET	0	-0.066	-0.030	45.776	0.001	0.001	0.000	0.000	0.000	0.000
408	A	449	PHE	0	-0.043	-0.015	50.088	0.001	0.001	0.000	0.000	0.000	0.000
409	A	450	ASP	-1	-0.765	-0.851	51.542	-0.026	-0.026	0.000	0.000	0.000	0.000
410	A	451	SER	0	-0.067	-0.032	54.368	0.001	0.001	0.000	0.000	0.000	0.000
411	A	452	ASP	-1	-0.969	-0.992	55.516	-0.024	-0.024	0.000	0.000	0.000	0.000
412	A	453	ASN	0	-0.087	-0.045	56.581	0.000	0.000	0.000	0.000	0.000	0.000
413	A	454	SER	0	0.018	0.018	58.516	0.001	0.001	0.000	0.000	0.000	0.000
414	A	455	GLY	0	-0.075	-0.052	57.553	0.000	0.000	0.000	0.000	0.000	0.000
415	A	456	LYS	1	0.868	0.924	57.845	0.023	0.023	0.000	0.000	0.000	0.000
416	A	457	ILE	0	-0.011	0.023	53.447	0.000	0.000	0.000	0.000	0.000	0.000
417	A	458	SER	0	0.060	0.016	57.507	0.000	0.000	0.000	0.000	0.000	0.000
418	A	459	SER	0	0.062	0.006	58.109	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	460	SER	0	-0.045	-0.015	58.260	0.000	0.000	0.000	0.000	0.000	0.000
420	A	461	GLU	-1	-0.832	-0.911	55.493	-0.027	-0.027	0.000	0.000	0.000	0.000
421	A	462	LEU	0	0.027	0.017	53.692	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	463	ALA	0	-0.038	-0.018	53.542	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	464	THR	0	-0.046	-0.020	52.135	0.000	0.000	0.000	0.000	0.000	0.000
424	A	465	ILE	0	-0.003	0.002	48.765	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	466	PHE	0	0.013	-0.021	48.958	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	467	GLY	0	0.010	0.024	49.436	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	468	VAL	0	-0.043	-0.025	45.582	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	469	SER	0	-0.072	-0.048	44.887	-0.003	-0.003	0.000	0.000	0.000	0.000
429	A	470	ASP	-1	-0.987	-0.997	45.246	-0.038	-0.038	0.000	0.000	0.000	0.000
430	A	471	VAL	0	-0.026	0.000	46.994	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	472	ASP	-1	-0.784	-0.881	48.990	-0.028	-0.028	0.000	0.000	0.000	0.000
432	A	473	SER	0	-0.027	-0.022	52.016	0.000	0.000	0.000	0.000	0.000	0.000
433	A	474	GLU	-1	-0.933	-0.973	55.284	-0.024	-0.024	0.000	0.000	0.000	0.000
434	A	475	THR	0	-0.031	-0.043	51.484	0.000	0.000	0.000	0.000	0.000	0.000
435	A	476	TRP	0	0.030	0.017	52.512	0.000	0.000	0.000	0.000	0.000	0.000
436	A	477	LYS	1	0.889	0.957	54.260	0.025	0.025	0.000	0.000	0.000	0.000
437	A	478	ASN	0	-0.007	0.004	56.875	0.001	0.001	0.000	0.000	0.000	0.000
438	A	479	VAL	0	0.004	0.009	52.782	0.000	0.000	0.000	0.000	0.000	0.000
439	A	480	LEU	0	-0.004	-0.011	56.014	0.000	0.000	0.000	0.000	0.000	0.000
440	A	481	ALA	0	0.005	0.002	58.030	0.000	0.000	0.000	0.000	0.000	0.000
441	A	482	GLU	-1	-0.985	-1.007	56.568	-0.029	-0.029	0.000	0.000	0.000	0.000
442	A	483	VAL	0	-0.084	-0.051	55.329	0.000	0.000	0.000	0.000	0.000	0.000
443	A	484	ASP	-1	-0.831	-0.909	58.497	-0.024	-0.024	0.000	0.000	0.000	0.000
444	A	485	LYS	1	0.884	0.935	61.806	0.024	0.024	0.000	0.000	0.000	0.000
445	A	486	ASN	0	-0.093	-0.034	64.809	0.000	0.000	0.000	0.000	0.000	0.000
446	A	487	ASN	0	0.059	0.052	62.121	0.000	0.000	0.000	0.000	0.000	0.000
447	A	488	ASP	-1	-0.914	-0.963	64.143	-0.019	-0.019	0.000	0.000	0.000	0.000
448	A	489	GLY	0	-0.096	-0.052	63.194	0.000	0.000	0.000	0.000	0.000	0.000
449	A	490	GLU	-1	-0.959	-1.008	60.407	-0.023	-0.023	0.000	0.000	0.000	0.000
450	A	491	VAL	0	0.008	0.019	55.798	0.000	0.000	0.000	0.000	0.000	0.000
451	A	492	ASP	-1	-0.818	-0.899	57.483	-0.029	-0.029	0.000	0.000	0.000	0.000
452	A	493	PHE	0	-0.054	-0.038	48.243	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	494	ASP	-1	-0.867	-0.944	52.810	-0.034	-0.034	0.000	0.000	0.000	0.000
454	A	495	GLU	-1	-0.810	-0.895	53.877	-0.028	-0.028	0.000	0.000	0.000	0.000
455	A	496	PHE	0	0.006	-0.008	48.590	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	497	GLN	0	0.011	-0.011	48.204	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	498	GLN	0	-0.029	-0.032	49.766	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	499	MET	0	-0.026	-0.004	51.800	0.000	0.000	0.000	0.000	0.000	0.000
459	A	500	LEU	0	-0.028	-0.019	46.407	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	501	LEU	0	-0.039	-0.015	46.285	-0.002	-0.002	0.000	0.000	0.000	0.000
461	A	502	LYS	1	0.900	0.953	48.150	0.031	0.031	0.000	0.000	0.000	0.000
462	A	503	LEU	0	-0.034	-0.005	48.113	0.000	0.000	0.000	0.000	0.000	0.000
463	A	504	CYS	0	-0.099	-0.041	43.671	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	505	GLY	0	-0.015	0.007	45.108	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	506	ASN	0	-0.007	0.002	44.284	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:42:SER)